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researcher

Donal MacElroy

School Of Chem & Bioprocess Engineering
Engineering Building
Belfield
Dublin 4

Tel: +353 1 7161824
Email: don.macelroy@ucd.ie

Biography

Don MacElroy received his B.E. (1H1), Chemical Engineering, from University College Dublin in 1974 and his Ph.D., also in Chemical Engineering from the same institution in 1983. He was appointed visiting Assistant Professor in Chemical Engineering at the University of Missouri-Rolla (UMR) in January 1982 and subsequently offered a tenure track at UMR at the same level in 1983. In 1989 he was appointed Associate Professor (tenured). He returned to UCD in 1991 as a Lecturer and was appointed Senior lecturer in 1996. In 2003 he was appointed to the Chair of Chemical Engineering and has been Head of Department since September 2003.


Professional

 

Associations

Association: Institution of Chemical Engineers, Function/Role: Associate Member
Association: American Institute of Chemical Engineers, Function/Role: Member

Patents

Patent S2000/0472 : "Combinatorial Chemistry Reaction Vessel",
Patent S2002/0468 : "Apparatus and Method for Absorbing CO2",
   

Conference Contributions

JM Don MacElroy (2012) Presentation on the Solar Energy Conversion SFI Strategic Research Cluster. [Invited Lecture], The Future of Energy: Dreams and Responsibilities, Science Gallery, Pearse St, Dublin 2 , 30-AUG-12 - 30-AUG-12.
Mahfujur Rahman, Ana Petronilho, Martin Albrecht, Sateesh Patrudu, Niall English, Don MacElroy (2012) Perspectives on a Photo-electrochemical System for Water Splitting ¿ Recent Studies in the Solar Energy Conversion SRC. [Keynote Address], Electrochem 2012, Trinity College Dublin , 03-SEP-12 - 04-SEP-12.
JM Don MacElroy (2012) Solar Photovoltaic Research and Commercialisation in Ireland. [Invited Lecture], Engineers Ireland Seminar Series, Engineers Ireland, Clyde Road, Dublin 4 , 02-MAY-12 - 02-MAY-12.
Kozachok, M, MacElroy, JMD; (2005) 3rd Symposium of the Irish Research Council for Science, Engineering and Technology. [Poster Presentation], 3rd Symposium of the Irish Research Council for Science, Engineering and Technology, Dublin , 03-NOV-05.
Cuffe, L., MacElroy, JMD, Tacke, M., Mooney, DA; (2005) Conference on Catalytic and Inorganic Materials. [Oral Presentation], 10th Irish Inorganic Chemistry Conference, Maynooth , 10-SEP-05 - 11-SEP-05.
OShea, D.F, Coleman, C.M., and MacElroy, J.M.D.,; Microwave Parallel Library Generation: Comparison of Conventional and Microwave Generated Libraries,. [Refereed Abstracts], Abst. Pap. Amer. Chem. Soc., August, 2002, * .
McDermott, T.C. and J.M.D.MacElroy; Self-Diffusion of A Simple Fluid within a Crystalline Silica Nanopore Under Subcritical and Supercritical Conditions,. [Refereed Abstracts], XIV International Conference on Chemical Thermodynamics, St Petersburg, Russia, July 2002, St Petersburg, Russia .
English, N.J., and MacElroy, J.M.D., ",; Atomistic Simulations of the structural and Dynamical Properties of Liquid Water. [Refereed Abstracts], Annual Symposium of the Irish Society for scientific and Engineering Computation (ISSEC), NUI Galway, May, 2002, NUI Galway .
McDermott, T.C., and MacElroy, J.M.D., ",; Tracer Diffusion in a Simple Fluid Confined within a Model Silica Nanopore. [Refereed Abstracts], Annual Symposium of the Irish Society for scientific and Engineering Computation (ISSEC), NUI Galway, May, 2002, * .
MacElroy, J.M.D.,; Tracer Diffusion in Capillary Supercritical Fluids. [Refereed Abstracts], CECAM Conference on Phase Transitions in Complex Systems, Lyon, France, August, 2001, Lyon, France .
MacElroy, J.M.D.; (2001) Tracer Diffusion in Capillary Supercritical Fluids. [Invited Oral Presentation], CECAM Conference on Phase Transitions in Complex Systems, Lyon, France , 22-AUG-01 - 24-AUG-01.
MacElroy, J.M.D.,; Molecular Simulation Studies of Size and Shape Perm-selectivity in Amorphous Silica,. [Refereed Abstracts], ISSHAC-IV: International Symposium on Surface Heterogeneity in Adsorption and Catalysis, Krakow, Poland, August, 2001, Krakow, Poland .
MacElroy, J.M.D.; (2001) Molecular Simulation Studies of Size and Shape Perm-selectivity in Amorphous Silica. [N/A], ISSHAC-IV: International Symposium on Surface Heterogeneity in Adsorption and Catalysis, Krakow, Poland , 27-AUG-01 - 31-AUG-01.
MacElroy, J.M.D.,; Diffusion in Strongly Inhomogeneous Systems,. [N/A], IAS2000, The Queen's University, Belfast, December, 2000, * .
MacElroy, J.M.D.,; Molecular Simulation of the Separation of Gas Mixtures using Thin Nanoporous Membranes,. [N/A], 3rd Irish Atomistic Simulation Conference, University College Cork, December, 1998, * .
Roche, A., MacElroy, J.M.D., Tovbin, Yu.A., and Votyakov, E.,; A Comparative Study of Cluster Theory Computations and Molecular Dynamics Simulation for Near-critical Fluids within Micropore Structures,. [Refereed Abstracts], ISSHAC3, August, 1998, Torun, Poland .
O'Loughlin, T.J., MacElroy, J.M.D.,; Molecular Simulation of Ion Diffusion within a Water Saturated Semicrystalline Polyamide,. [Refereed Abstracts], ISSHAC3, August, 1998, Torun, Poland .
MacElroy, J.M.D.,; Nonequilibrium Molecular Dynamics Simulation Studies of Diffusion in Thin Nanoporous Materials. [Refereed Abstracts], 5th Liblice Conference on the Statistical Mechanics of Liquids, , June, 1998, Zelezna Ruda, Czech Republic .
MacElroy, J.M.D.; Diffusion in Slit-shaped Micropores with Heterogeneous Walls,. [Refereed Abstracts], Symposium on Fluid Nanophase Behaviour, Cornell University, Ithaca, New York, November, 1997, Ithaca, New York .
O'Loughlin, T.J., and J.M.D.MacElroy; An Investigation into the Diffusion of Salt in Semi-Crystalline PPTA in the Presence of Water,. [N/A], ISSEC Annual Symposium, University College Dublin, May, 1997, * .
Suh, S.-H., Y.-T.Lee, and J.M.D.MacElroy,; Simulation Studies for Equilibrium Partitioning in the Linked Sphere-Cylinder Model Pore,. [N/A], Discussions on Zeolite and Microporous Materials, 11th International Zeolite Conference, Seoul, Korea, (1997), Seoul, Korea .
Manuel, O.K., Lee, J.T., MacElroy, J.M.D., Li, B., and Brown, W.K.,; Origin of Our Elements and Evolution of the Solar System,. [Refereed Abstracts], International Conference on Isotopes in the Solar System, Physical Research Laboratory, Ahmedabad, India, November, 1997, Ahmedabad, India .
MacElroy, J.M.D.,; Nonequilibrium Molecular Dynamics Simulation of the Kinetic Separation of Gas Mixtures,. [N/A], Annual Symposium of the Irish Society for scientific and Engineering Computation (ISSEC), University College Dublin, May, 1997, * .
MacElroy, J.M.D., N.A. Seaton, and S.P.Friedman; On the Origin of Transport Resistances within Carbon Molecular Sieves,. [Refereed Abstracts], AIChE National Annual Meeting, Chicago, November, 1996, Chicago .
Mooney, D.A., and J.M.D.MacElroy,; The Influence of Intramolecular Chain Dynamics on the Diffusion of Small Penetrants in Semi-Crystalline Aromatic Polymers,. [Refereed Abstracts], AIChE National Annual Meeting, Chicago, November, 1996, Chicago .
MacElroy, J.M.D.,; Non-Equilibrium Molecular Dynamics Simulations for Diffusion and Flow in Pore Structures,. [Refereed Abstracts], Invited paper, International Workshop on Molecular Simulation and Its Applications, Taegu, Korea, August 1996, Taegu, Korea .
Mooney, D.A., and J.M.D. MacElroy,; A Microscopic Interpretation of the Mechanism of Penetrant Diffusion in Semicrystalline Aromatic Polymers,. [N/A], IChemE Proceedings of the 5th Research Symposium, QUB, March (1996), * .
MacElroy, J.M.D., S.F. Friedman, and N.A. Seaton; Effect of Pore Structure on Sorption Rates in Carbon Molecular Sieves,. [Refereed Abstracts], 2nd International Symposium on the Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids, Poland-Slovakia, September, 1995, Poland-Slovakia .
Mooney, D.A., and J.M.D. MacElroy,; Molecular Simulation of Adsorbed Water in Semi-crystalline Polyamides,. [Refereed Abstracts], 2nd International Symposium on the Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids, Poland-Slovakia, September, 1995, Poland-Slovakia .
Duffy, G., D.M. Malone, and J.M.D. MacElroy,; Graphite/Diamond Particle Collection by Flotation,. [N/A], IChemE Proceedings of the 4th Research Symposium, UCD, March (1994), * .
MacElroy, J.M.D.,; Molecular Dynamics Studies of Transport in Thin Membranes,. [Refereed Abstracts], AIChE National Annual Meeting, St. Louis, MO, November 1993, St. Louis, MO .
MacElroy, J.M.D.,; Sorption in Energetically Heterogeneous Model Silica Systems,. [Refereed Abstracts], International Symposium on The Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids, Kazimierz Dolny, Poland, July 1992, Poland .
Raghavan. K., and J.M.D. MacElroy; Molecular Dynamics Simulations of Adsorbed Alkane Vapors in Micropores,. [Refereed Abstracts], AIChE National Annual Meeting, Los Angeles, CA, November 1991, Los Angeles, CA .
Raghavan, K., and J.M.D. MacElroy; Dynamical Studies of the Translational and Rotational Hindrance of a Needle Fluid in Random Porous Media,. [Refereed Abstracts], AIChE National Annual Meeting, Chicago, IL, November 1990, Chicago, IL .
Mooney, D.A., and J.M.D. MacElroy,; Water Vapour Sorption in Polyamide Materials,. [N/A], IChemE Proceedings of the 4th Research Symposium, UCD, March (1994), * .
MacElroy, J.M.D., and K. Raghavan"; Adsorption and Diffusion of a Lennard-Jones Vapor in a Microporous Medium. [Refereed Abstracts], AIChE National Annual Meeting, San Francisco, CA, November 1989, San Francisco, CA, .
MacElroy, J.M.D., and S.-H. Suh,; Hindered Diffusion of Lennard-Jones Fluids in Micropores,. [Refereed Abstracts], AIChE Spring National Meeting, Houston, TX, March, 1987, Houston, TX .
Park, I.-A., and J.M.D.MacElroy; Simulation of Hard-Sphere Fluids in Bicontinuous Random Media,. [Refereed Abstracts], AIChE National Annual Meeting, New York, NY, November 1987, * .
MacElroy, J.M.D., and S.-H. Suh,; Partitioning and Diffusion of Hard-Sphere Fluids and Mixtures in Micropores,. [Refereed Abstracts], AIChE Local Section Meeting, St. Louis, MO, April, 1986, St. Louis, MO .
Suh, S.-H., and J.M.D. MacElroy,; Molecular Dynamics Simulation of Hindered Diffusion in Microcapillaries,. [Refereed Abstracts], AIChE National Annual Meeting, Chicago, IL, November 1985, Chicago, IL .
Hawley, D.W., J.M.D. MacElroy, J.-C. Hadjuk, and XB Reed, Jr.; Grand Canonical Ensemble Monte Carlo Simulation of Two Interacting Liquid-Vapor Interfaces: Single Component Atomic Fluids,. [Refereed Abstracts], 58th Colloid and Surface Science Symposium, Carnegie-Mellon University, Pittsburgh, PA, June, 1984, Pittsburgh, PA .
Hadjuk, J.-C., J.M.D. MacElroy, R. Chappell, R. Ramesh, and XB Reed, Jr.,; A Monte Carlo Simulation of the Liquid/Vapor Interfacial Structure of Two Colliding Drops,. [Refereed Abstracts], AIChE Spring National Meeting, Houston, TX, March, 1983, Houston, TX .

Committees

Committee : UCD Nanoscience Thematic Area Recruitment Panel

Employment

Employer: University of Missouri-Rolla USA
Position: Visiting Assistant Professor
Employer: University of Missouri Rolla
Position: Assistant Professor
Employer: University of Missouri Rolla
Position: Associate Professor
Employer: University College Dublin
Position: College Lecturer
Employer: University College Dublin
Position: Senior Lecturer

Education

Year 1974 Institution: University College Dublin
Qualification: BE Subject:
Year 1983 Institution: University College Dublin
Qualification: PhD Subject:
       

Other Activities

Research
The molecular simulations research group within the School of Chemical and Bioprocess Engineering is currently engaged in a range of studies involving (a) the influence of electromagnetic fields on matter, (b) drug delivery using thermo-responsive and pH-responsive hydrogels and (c) carbon dioxide capture and fixation.
In recent work, it has been demonstrated that athermal interactions between water and e/m fields in the range of 100 GHz lead to significantly enhanced mobility of the water molecules (up to a factor of 30) due solely to hydrogen bond disruption within the fluid. Further work has shown that this disruptive effect can have very significant effects on the stability of hydrate crystals as illustrated in Figure 1.

Figure 1: The time sequence for the break-up of a clathrate hydrate crystal in an e/m field under isothermal conditions at 220K. Snapshots of the cluster configurations for a clathrate hydrate crystal in a field of 100 GHz / 0.15 V/Å. The methane molecules are shown as grey spheres and the hydrogen bonds of the water molecules are shown as lines (note that only the solid crystalline material is shown, the liquid mixture of water and methane surrounding the crystal is not shown). The electromagnetic field is directed vertically.

This work has been extended to investigate the influence of e/m fields on solid phase organic synthesis (SPOS). Conversion rates in SPOS of low molecular pharmaceuticals have been found experimentally to be dramatically enhanced (up to two orders of magnitude) under conditions which are known to be diffusion limited. The simulation work provides insight into the molecular basis for this enhancement. In another strand of work the effects of e/m fields on protein structure and dynamics is also being examined. Specifically, this research focuses on resonant interactions between the intramolecular hydrogen bonds and the external fields to determine the extent to which protein folding and hence bioactivity is affected by field frequency and intensity.

In the hydrogel drug delivery work, it has been recognised that a sound interpretation of the mass transport phenomena over a range of length scales is critical to the understanding, further development and design of smart drug delivery systems. In this project theoretical transport phenomena investigations are undertaken involving poly (N-isopropylacrylamide) (PNIPAM) polymer hydrogels.

The objective of the theoretical studies is to deliver a fundamental mechanistic understanding of the transport-phenomena at both the molecular scale and macro-scale. The molecular dynamics (MD) approach will study diffusion in the drug loaded polymer water matrix. In addition, the MD study will investigate the underlying physical basis for the thermoselective and pH responsive behaviour of the polymer hydrogels. The macroscopic modelling will investigate the full spectrum of rate-controlling steps that determine the behaviour of the drug delivery device and together with the experimental studies will improve the mechanistic understanding of thermoselective polymer drug delivery systems.

The capture and sequestration of CO2 is one of the major technological problems facing society both nationally and internationally. Currently, anthropogenic CO2 is primarily produced by combustion of fossil fuels, and capture of these emissions at typical combustion temperatures is not feasible using contemporary methodologies. In this project, the protocols underlying the fabrication of new silica and inorganic metal oxide membranes effective in separating gas mixtures and hence CO2 capture at high temperatures are being developed. This project is a continuation of an earlier project in which theoretical and experimental work has demonstrated that such a route to the solution of this problem is viable. Ultimately, the sequestration/fixation of CO2 is a major issue and work is currently underway to evaluate novel approaches using artificial photosynthesis. The ‘dark' Calvin cycle reactions will play a central role in determining the viability of artificial catalytic routes to a resolution of this problem

Reviewer for the National Science Foundation (U.S.A.)

Reviewer for the American Chemical Society – PRF
Reviewer for the Engineering and Physical Sciences Research Council (EPSRC, U.K.)
Reviewer for the University of Missouri Research Board
Reviewer for the journals Journal of the American Chemical Society, Journal of Membrane Science, Journal of Chemical Physics, Journal of Physical Chemistry, Chemical Engineering Science, Industrial Engineering Chemistry and Research and Education for Chemical Engineers.

Publications

 

Book Chapters

English, N.J., Garate, J.-A., and MacElroy, J.M.D. (2011) 'Electric-Field and Friction Effects on Carbon Nanotube-Assisted Water Self-Diffusion Across Lipid Membranes' In: Carbon Nanotubes. Rijeka, Croatia: InTech. [Details]
MacElroy, J.M.D., and Suh S.-H.; (1997) 'Single-File Counterdiffusion in Pores of Infinite and Finite length' In: Chon, H., Ihm, S.-K., and Uh, Y.S (eds). Studies in Surface Science and catalysis, 105. [Details]
MacElroy, J.M.D., Seaton, N.A., and Friedman, S.F.,; (1997) 'Sorption Rate Processes in Carbon Molecular Sieves' In: Editors W. Rudzinski, W.A.Steele, and G.Zgrablich, Elsevier Publ.Co., Amsterdam (eds). Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces. [Details]
MacElroy, J.M.D.; (1996) 'Diffusion in Homogeneous Media' In: Editor P. Neogi, Marcel Dekker, Inc., NY (eds). Diffusion in Polymers. [Details]
MacElroy J.M.D. and Suh S.-H.; (1986) 'Concentration and Non-Continuum Effects in Size-Exclusion Partitioning' In: * (eds). AIChE Symp. Ser. 248. [Details]
MacElroy, J.M.D. and Kelly J.J.; (1980) 'The Kinetics of Drying of Microporous materials' In: A.S. Mujumdar (eds). Drying 80 (Vol 1) Developments in drying. [Details]
 

Peer Reviewed Journals

Muhammad Awais, Danilo Dini, J.M. Don MacElroy, Yvonne Halpin, Johannes G. Vos, Denis P. Dowling (2013) 'Electrochemical characterization of NiO electrodes deposited via a scalable powder microblasting technique'. Journal of Electroanalytical Chemistry, 689 :185-192. Available Online [DOI] [Details]
Binh H.Q. Dang, Don MacElroy, Denis P. Dowling (2013) 'Achieving enhanced DSSC performance by microwave plasma incorporation of carbon into TiO2 photoelectrodes'. Applied Surface Science, . [DOI] [Details]
Saurabh Agrawal , Niall J. English , K. Ravindranathan Thampi and J. M. D. MacElroy (2012) 'Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells'. Physical chemistry chemical physics : PCCP, 14 :12044-12056. Available Online [Details]
Elaine Neville, Michael Mattle, David Loughrey, Bashyam Rajesh, MahfujurRahman, JM Don MacElroy, James Sullivan, K. Ravindranathan Thampi (2012) 'Carbon Doped TiO2 and Carbon, Tungsten Co-Doped TiO2 Through Sol-Gel Processes in the Presence of Melamine Borate: Reflections Through Photocatalysis'. Journal of Physical Chemistry C, 116 (31):16511-16521. Available Online [Details]
Rahman, M., Dang, B. H. Q., McDonnell, K., MacElroy, J. M. D., Dowling, D. P. (2012) 'Effect of Doping (C or N) and Co-Doping (C+N) on the Photoactive Properties of Magnetron Sputtered Titania Coatings for the Application of Solar Water-Splitting'. Journal of Nanoscience and Nanotechnology, 12 (6):4729-4735. [Details]
Ana Petronilho, MahfujurRahman, James A. Woods, Haris Al-Sayyed, Helge Müller-Bunz, Don J MacElroy, Stefan Bernhard and Martin Albrecht (2012) 'Photolytic water oxidation catalyzed by a molecular carbene iridium complex'. Dalton Transactions, 41 :13074-13080. Available Online [Details]
Dembele, A., Rahman, M., MacElroy, J. M. D., Dowling, D. P. (2012) 'Evaluation of Microwave Plasma Sintering for the Fabrication of Dye Sensitized Solar Cell (DSSC) Electrodes'. Journal of Nanoscience and Nanotechnology, 12 (6):4769-4774. [Details]
Niall J. English, Ritwik S. Kavathekar and J.M.D. MacElroy (2012) 'Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces'. Molecular Physics, . Available Online [Details]
Michael T.P. McCann, Damian A. Mooney, Denis P. Dowling and J.M. Don MacElroy (2012) 'Silica nanofilms deposited by atmospheric pressure plasma liquid deposition'. Thin Solid Films, 520 (7):2619-2626. Available Online [Details]
Niall J. English, Paul D. Gorman and J.M.D. MacElroy (2012) 'Mechanisms for Thermal Conduction in Hydrogen Hydrate'. The Journal of chemical physics, 136 . Available Online [Details]
Ritwik S. Kavathekar, Niall J. English, J.M.D. MacElroy (2012) 'Spatial distribution of water monolayers at the TiO2 rutile and anatase interfaces'. Chemical Physics Letters, 554 :102-106. Available Online [DOI] [Details]
Thomas C. McDermott, TaslimaAkter, J. M. Don MacElroy, Damian A. Mooney, Michael T. P. McCann and Denis P. Dowling (2012) 'Diffusion within Ultrathin, Dense Nanoporous Silica Films'. Langmuir, 28 (1):506-516. Available Online [Details]
Paul D. Gorman, Niall J. English and J.M.D. MacElroy (2012) 'Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuranclathrate hydrates'. The Journal of chemical physics, 136 . Available Online [Details]
Binh H. Q. Dang, MahfujurRahman, Don MacElroy, and Denis P. Dowling (2012) 'Evaluation of microwave plasma oxidation treatments for the fabrication of photoactive un-doped and carbon-doped TiO2 coatings'. Surface and Coatings Technology, 206 (19-20):4113-4118. Available Online [Details]
Dang, Binh H. Q., Rahman, Mahfujur, MacElroy, Don, and Dowling, Denis P.; (2011) 'Conversion of amorphous TiO2 coatings into their crystalline form using a novel microwave plasma treatment'. Surface Coatings and Technolgy, 205 (2):S235-S240. [Details]
Kavathekar, RS,Dev, P,English, NJ,MacElroy, JMD; (2011) 'Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface'. Molecular Physics, 109 :1649-1656. [DOI] [Details]
Agrawal, S,Dev, P,English, NJ,Thampi, KR,MacElroy, JMD; (2011) 'First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells'. Journal of Materials Chemistry, 21 :11101-11108. [DOI] [Details]
Deshmukh, S,Mooney, DA,MacElroy, JMD; (2011) 'Molecular simulation study of the effect of cross-linker on the properties of poly(N-isopropyl acrylamide) hydrogel'. Molecular Simulation, 37 :846-854. [DOI] [Details]
McCann, MTP,Mooney, DA,Rahman, M,Dowling, DP,MacElroy, JMD; (2011) 'Novel, Nanoporous Silica and Titania Layers Fabricated by Magnetron Sputtering'. ACS Applied Materials & Interfaces, 3 :252-260. [DOI] [Details]
Taslima Akter, Thomas C. McDermott, J. M. DonMacElroy, Damian A. Mooney, and Denis P. Dowling. (2011) 'Atomistic Simulation of the Formation of Nanoporous Silica Films via Molecular Chemical Vapor Deposition on Nonporous Substrates'. Langmuir, 27 (21):13052-13063. Available Online [Details]
Saurabh Agrawal, PratibhaDev, Niall J. English,K. Ravindranathan Thampi,and J. M. D. MacElroy. (2011) 'A TD-DFT study of the effects of structural variation on the photo-chemistry of polyene dyes'. Chemical Science, 3 (2):416-424. Available Online [Details]
Amidou Dembele, MahfujurRahman, Ian Reid, Barry Twomey, J. M. Don MacElroy, and Denis P. Dowling (2011) 'Deposition of Hybrid Organic-Inorganic Composite Coatings Using an Atmospheric Plasma Jet System'. Journal of Nanoscience and Nanotechnology, 11 :8730-8737. [Details]
M. Rahman, J. M. D. MacElroy and D. P. Dowling. (2011) 'Influence of the Physical, Structural and Chemical Properties on the Photoresponse Property of Magnetron Sputtered TiO2 for the Application of Water Splitting'. Journal of Nanoscience and Nanotechnology, 11 :8642-8651. [Details]
Ritwik S. Kavathekar, Niall J. English and J.M.D. MacElroy; (2011) 'Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces'. Molecular Physics, 109 (22):2645-2654. Available Online [DOI] [Details]
José-Antonio Garate, Niall J. English, Ajay Singh, Kevin M. Ryan, Damian A. Mooney and J.M.D. MacElroy; (2011) 'Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods'. Langmuir, 27 (22):13506-13513. Available Online [DOI] [Details]
Paul D. Gorman, Niall J. English and J.M.D. MacElroy; (2011) 'Dynamical and Energetic Properties of Hydrogen and Hydrogen Tetrahydrofuran Clathrate Hydrates'. Pccp Physical Chemistry Chemical Physics, 13 :19780-19787. Available Online [DOI] [Details]
Muhammad Awais, M. Rahman, J.M. Don MacElroy, Danilo Dini, Johannes G. Vos, Denis P. Dowling.; (2011) 'Application of a novel microwave plasma treatment for the sintering of Nickel oxide coatings for use in dye-sensitized solar cells'. Surface and Coatings Technology, 205 (Sup2):S245-S249. [DOI] [Details]
Garate, JA,English, NJ,MacElroy, JMD; (2011) 'Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study'. The Journal of chemical physics, 134 . [DOI] [Details]
Morrish, R,Rahman, M,MacElroy, JMD,Wolden, CA; (2011) 'Activation of Hematite Nanorod Arrays for Photoelectrochemical Water Splitting'. Chemsuschem, 4 :474-479. [DOI] [Details]
Awais, M,Rahman, M,MacElroy, JMD,Coburn, N,Dini, D,Vos, JG,Dowling, DP; (2010) 'Deposition and characterization of NiOx coatings by magnetron sputtering for application in dye-sensitized solar cells'. SURF COAT TECH, 204 :2729-2736. [DOI] [Details]
McCann, M., Mooney, D., Rahman, M, Dowlilng, D. P. and MacElroy, D.; (2010) 'Novel, nanoporous silica and titania layers fabricated by magnetron sputtering'. ACS Applied Materials & Interfaces, 3 (2):252-260. [Details]
Ramamoorthy, A., R., Rahman, M., Mooney, D.A., MacElroy, J.M.D., Dowling, D.P.; (2009) 'Effect of process parameters on chemistry, growth rate and particle formation of atmospheric plasma deposited SiOx - siloxane coatings'. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 9 :3506-3513. [Details]
Ramamoorthy, A., R., Rahman, M., Mooney, D.A., MacElroy, J.M.D., Dowling, D.P.; (2009) 'The influence of process parameters on chemistry, roughness and morphology of siloxane films deposited by an atmospheric plasma jet system¿, 6'. Plasma Process and Polymers, 6 (S1):S530-S536. [Details]
Garate, J.-A., English, N.J., MacElroy, J.M.D.; (2009) 'Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes'. Journal of Chemical Physics, 131 (11). [Details]
Rahman M., Amsarani, R., Mooney, D.A., MacElroy, J.M.D., Dowling, D.P.; (2009) 'AP Plasma CVD Influence of Atmospheric Plasma Source and Gas Composition on the Properties of Deposited Siloxane Coatings'. Plasma Process and Polymers, 6 (0):S483-S489. [DOI] [Details]
Garate, JA,English, NJ,MacElroy, JMD; (2009) 'Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields'. Molecular Simulation, 35 :3-12. [DOI] [Details]
Deshmukh, S,Mooney, DA,McDermott, T,Kulkarni, S,MacElroy, JMD; (2009) 'Molecular modeling of thermo-responsive hydrogels: observation of lower critical solution temperature'. Soft Matter, 5 :1514-1521. [DOI] [Details]
Ramamoorthy, A., Rahman, M., Mooney, D. A., MacElroy, J. M. D., Dowling, D. P., ; (2008) 'Thermal stability studies of atmospheric plasma deposited siloxane films deposited on Vycor (TM) glass'. Surface & Coatings Technology, 202 (17):4130-4136. [Details]
Mooney, D.A., and MacElroy, J.M.D.; (2007) 'Differential Water Sorption Studies of Kevlar 49 and As-Polymerised poly(p-phenylene terephthalamide): Determination of Water transport Properties'. Langmuir, 23 (23):11804-11811. [Details]
Purdue, MJ; MacElroy, JMD; O'Shea, DF; Okuom, MO; Blum, FD; ; (2006) 'Molecular dynamics of polystyrene solutions in microwave fields'. Chemical Physics, 124 (20). [Details]
Cuffe, L; MacElroy, JMD; Tacke, M; Kozachok, M; Mooney, DA; ; (2006) 'The development of nanoporous membranes for separation of carbon dioxide at high temperatures'. Journal of Membrane Science, 272 (1-2):6-10. [Details]
Kowalczyk, P., MacElroy, J.M.D.; (2006) 'Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids'. Journal of Physical Chemistry B, 110 (30):14971-14975. [Details]
Purdue, MJ, MacElroy, JMD, O'Shea, DF, Okuom, MO, Blum, FD, ; (2006) 'A comparative study of the properties of polar and nonpolar solvent/solute/polystyrene solutions in microwave fields via molecular dynamics'. Chemical Physics, 125 (11). [DOI] [Details]
Kowalczyk, P; Solarz, L; Do, DD; Samborski, A; MacElroy, JMD; ; (2006) 'Nanoscale tubular vessels for storage of methane at ambient temperatures'. LANGMUIR, 22 (21):9035-9040. [Details]
Suh, SH; Lee, JW; Moon, H; Macelroy, JMD; ; (2005) 'Molecular dynamics studies of two particles in a rectangular box: Hard-sphere and square-well interactions'. Adsorption-Journal of the International Adsorption Society, 11 (NA):373-378. [Details]
Suh, SH; Lee, JW; Moon, H; MacElroy, JMD; ; (2004) 'Molecular dynamics studies of two hard-disk particles in a rectangular box I. Thermodynamic properties and position autocorrelation functions'. Korean Journal of Chemical Engineering, 21 (2):504-510. [Details]
English, NJ; MacElroy, JMD; ; (2004) 'Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields'. Chemical Physics, 120 (21):10247-10256. [Details]
Mooney, DA; MacElroy, JMD; ; (2004) 'Differential water sorption studies on Kevlar (TM) 49 and as-polymerised poly (p-phenylene terephthalamide): adsorption and desorption isotherms'. Chemical Engineering Science, 59 (11):2159-2170. [Details]
McDermott, TC; MacElroy, JMD; ; (2004) 'Diffusion within a near-critical nanopore fluid'. Molecular Physics, 102 (19-20):2113-2121. [Details]
English, NJ; MacElroy, JMD; ; (2003) 'Structural and dynamical properties of methane clathrate hydrates'. Computational Chemistry, 24 (13):1569-1581. [Details]
English, NJ; MacElroy, JMD; ; (2003) 'Molecular dynamics simulations of microwave heating of water'. Chemical Physics, 118 (4):1589-1592. [Details]
English, NJ; MacElroy, JMD; ; (2003) 'Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields'. Chemical Physics, 119 (22):11806-11813. [Details]
MacElroy, J.M.D.; (2002) 'Molecular Simulation of the Kinetic Selectivity of a Model Silica System'. Molecular Physics, 100 :2369-2376. [Details]
O'Shea, DF; Coleman, CM; MacElroy, JMD; ; (2002) 'Microwave parallel library generation: Comparison of conventional and microwave generated libraries'. Abstracts of Papers of the American Chemical Society, 224 (NA):78-78. [Details]
English, NJ; Macelroy, JMD; ; (2002) 'Atomistic simulations of liquid water using Lekner electrostatics'. Molecular Physics, 100 (23):3753-3769. [Details]
Coleman, C.M., J.M.D.MacElroy, J.F.Gallagher, and D.F.O'Shea,; (2002) 'Microwave Parallel Library Generation: Comparison of a Conventional- and Microwave-Generated Substituted 4(5)-Sulfanyl-1H-imidazole Library'. Combinatorial Chemistry, 4 :87-93. [Details]
MacElroy, J.M.D., and S.-H.Suh; (2001) 'Equilibrium and Nonequilibrium Molecular Dynamics Studies of Diffusion in Model One Dimensional Micropores'. Microporous and Mesoporous Matls, 48 :195-202. [Details]
MacElroy, J.M.D., and S.-H.Suh; (2001) 'Equilibrium and Nonequilibrium Molecular Dynamics Studies of Diffusion in Model One Dimensional Micropores'. Microporous and Mesoporous Matls, 48 :195-202. [Details]
MacElroy, J.M.D.; (2000) 'Computer Simulation of Diffusion within and through Membranes using Nonequilibrium Molecular Dynamics (invited paper)'. Korean Journal of Chemical Engineering, 17 :129-142. [Details]
Mooney, D.A., and J.M.D.MacElroy; (1999) 'The Influence of Intramolecular Chain Dynamics on the Diffusion of Small Penetrants in Semi-Crystalline Aromatic Polymers'. Chemical Physics, 110 :11087-11093. [Details]
MacElroy, J.M.D., S.P.Friedman, and N.A.Seaton; (1999) 'On the Origin of Transport Resistances within Carbon Molecular Sieves'. Chemical Engineering Science, 54 :1015-1027. [Details]
Votyakov, EV; Tovbin, YK; MacElroy, JMD; Roche, A; ; (1999) 'A theoretical study of the phase diagrams of simple fluids confined within narrow pores'. Langmuir, 15 (18):5713-5721. [Details]
MacElroy, JMD, Boyle, MJ, ; (1999) 'Nonequilibrium molecular dynamics simulation of a model carbon membrane separation of CH4/H-2 mixtures'. Chemical Engineering Journal, 74 (1-2):85-97. [Details]
Mooney, DA; MacElroy, JMD; ; (1999) 'The influence of intramolecular chain dynamics on the diffusion of small penetrants in semicrystalline aromatic polymers'. The Journal of chemical physics, 110 (22):11087-11093. [Details]
Suh, SH; Min, WK; MacElroy, JMD; ; (1999) 'Simulation studies for porosity and specific surface area in the penetrable-concentric-shell model pore'. Bulletin of the Korean Chemical Society, 20 (12):1521-1523. [Details]
Ybarra, R.M., Neogi, P.N., and MacElroy J.M.D.; (1998) 'Osmotic stresses and Wetting by Polymer Solutions'. Industrial & Engineering Chemistry Research, 37 :427-434. [Details]
Suh, S.-H., D. Nicholson, and J.M.D.MacElro; (1998) 'Molecular Simulation Studies for Steric Hindrance Effects through the Circular Pore Entrance'. Bulletin of the Korean Chemistry Society, 19 :1145-1147. [Details]
Manuel, O.K., J.T.Lee, D.E.Ragland, J.M.D.MacElroy, Bin Li, and W.K.Brown; (1998) 'Origin of the Solar System and its Elements'. Journal of Radioanalytical and Nuclear Chemistry, 238 :213-225. [Details]
Seaton N.A., S.P.Friedman, J.M.D.MacElroy, and B.J.Murphy; (1997) 'The Molecular Sieving Mechanism in Carbon Molecular Sieves'. Langmuir, 13 (5):1199-1204. [Details]
Seaton, NA; Friedman, SP; MacElroy, JMD; Murphy, BJ; ; (1997) 'The molecular sieving mechanism in carbon molecular sieves: A molecular dynamics and critical path analysis'. Langmuir, 13 (5):1199-1204. [Details]
Mooney, D.A., and J.M.D.MacElroy; (1997) 'Theoretical Studies of the Structure and Dynamics of Semi-Crystalline PPTA/Water Vapour Interfaces'. Langmuir, 13 (5):1173-1181. [Details]
Raghavan, K., and J.M.D. MacElroy; (1995) 'Molecular Dynamics Simulations of n-Alkane Chains in Silica Micropores at Low-to-Moderate Loadings'. Molecular Simulation, 15 :1-33. [Details]
MacElroy, J.M.D.; (1994) 'Nonequilibrium Molecular Dynamics Simulation of Diffusion and Flow in Thin Microporous Membranes'. Journal of Chemical Physics, 101 :5274-5280. [Details]
Waggoner, R.A., F.D. Blum, and J.M.D. MacElroy; (1993) 'Dependence of the Solvent Diffusion Coefficient on Concentration in Polymer Solutions'. Macromolecules, 26 :6841-6848. [Details]
MacElroy, J.M.D; (1993) 'Sorption in Energetically Heterogeneous Model Silica Systems'. Langmuir, 9 (10):2682-2692. [Details]
Raghavan, K., and J.M.D. MacElroy,; (1991) 'Dynamical Studies of Translational and Rotational Hindrance of a Needle Fluid in Random Porous Media'. Molecular Simulation, 8 :93-117. [Details]
MacElroy, J.M.D., and K. Raghavan; (1991) 'Transport of an Adsorbing Vapor in a Model Silica System'. Journal of the Chemical Society-Faraday Transactions, 87 :2009-2010. [Details]
MacElroy, J.M.D., and K. Raghavan; (1990) 'Adsorption and Diffusion of a Lennard-Jones Vapor in Microporous Silica'. Chemical Physics, 93 :2068-2079. [Details]
Park, I.-A., and J.M.D. MacElroy; (1989) 'Simulation of a Hard-Sphere Fluid in Bicontinuous Random Media'. Molecular Simulation, 2 :105-145. [Details]
MacElroy, J.M.D., and S.-H. Suh; (1989) 'Simulation of a Lennard-Jones Liquid in Micropores'. Molecular Simulation, 2 :313-351. [Details]
MacElroy, J.M.D., and S.-H.Suh; (1987) 'Computer Simulation of Moderately Dense Hard-Sphere Fluids and Mixtures in Microcapillaries'. Molecular Physics, 60 :475-501. [Details]
Suh, S.-H., and J.M.D. MacElroy,; (1986) 'Molecular Dynamics Simulation of Hindered Diffusion in Microcapillaries'. Molecular Physics, 58 :445-473. [Details]
MacElroy, J.M.D., and O.K. Manuel,; (1986) 'Can Intrasolar Diffusion Contribute to Isotope Anomalies in the Solar Wind?'. Journal of Geophysical Research, 91 :473-482. [Details]
MacElroy, J.M.D. and Kelly J.J.; (1985) 'Hindered Diffusion of Gases in 'Leaky' Membranes Using the Dusty Gas model'. Ai Che Journal, 31 :35-44. [Details]
Hawley, D.W., J.M.D. MacElroy, J.-C. Hadjuk, and XB Reed, Jr.,; (1985) 'Monte Carlo Simulation of Two Interacting Liquid/Vapor Interfaces'. Chemical Physics Letters, 117 :154-159. [Details]
 

Conference Publications

José Antonio Garate, Niall J. English, Ajay Singh, Kevin M. Ryan, Damian A. Mooney and J.M.D. MacElroy (2012) Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
A. Dembele, M. Rahman, J.M. D. Macelroy, D. P. Dowling (2012) Microwave plasmas sintering to achieve enhanced power conversion efficiency of tio2 photoelectrodes used in dye sensitized solar cells (DSSC) SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
M. Rahman, R. Morrish, J. M. D. MacElroy, D. P. Dowling, C. A. Wolden (2012) On the refinement of hematite morphology via a wet etching technique for solar water splitting applications SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
Binh H. Q. Dang, Mahfujur Rahman, Don MacElroy, and Denis P. Dowling (2012) Microwave plasma treatments for the fabrication and processing of photoactive un-doped and carbon-doped TiO2 coatings SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, , 06-MAR-12 - 09-MAR-12 [Details]
B.H.Q. Dang, D. Jeng, G. Bree, M. Rahman, J.M.D. MacElroy, D.P. Dowling (2012) Enhanced DSSC power conversion efficiency through carbon-doping of TiO2 photoanodes prepared using a novel microwave plasma processing technique 6th International Meeting on Developments in Materials, Processes and Applications in Emerging Technologies Alvor, Portugal, , 02-JUL-12 - 04-JUL-12 [Details]
Ciaran Lyons , J.M. Don MacElroy and K. Ravindranathan Thampi (2012) Synthesis of organic dyes for dye sensitized solar cells SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
Elaine M. Neville, Julia Ziegler, J. M. Don MacElroy, K. Ravindranathan Thampi and James A. Sullivan (2012) Formation and characterisation of doped rutile phase TiO2: for use as a photocatalyst SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
Mahfujur Rahman, Ana Petronilho, J. M. Don MacElroy, and Martin Albrecht (2012) Solar-driven water splitting with hematite photocatalyst and molecular electrocatalyst SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
Stephen Sheehan, JMD MacElroy, K Ravi Thampi and Denis P Dowling (2012) Transparent conducting thin films of FTO deposited by dip coating and spray techniques SmartSurfaces2012: Solar & Biosensor Applications Alexander Hotel, Dublin, , 06-MAR-12 - 09-MAR-12 [Details]
Mahfujur Rahman, Ana Petronilho, Rachel Morrish, J. M. Don Macelroy, Denis P. Dowling, Colin. A. Wolden, Martin Albrecht (2012) On the enhancement of the photoactivity of chemical bath deposited hematite for solar water splitting applications 19th International Conference on the Conversion and Storage of Solar Energy California Institute of Technology, Pasadena, USA, , 30-JUL-12 - 03-AUG-12 [Details]
Thampi, KR (Thampi, K. Ravindranathan); Morgan, G (Morgan, Grace); Sullivan, J (Sullivan, James); Coburn, N (Coburn, Nadia); Dini, D (Dini, Danilo); Vos, H (Vos, Han); MacElroy, JMD (MacElroy, J. M. Don) ; (2011) New methods and architectures for CO(2) reduction through artificial photosynthesis AMERICAN CHEMICAL SOCIETY, Meeting Abstract: 117-FUEL [Details]
Binh H. Q. Dang, Mahfujur Rahman, J. M. Don MacElroy, Denis P. Dowling; (2011) Enhancing the photoactivity performance of titanium dioxide (TiO2) coatings Gordon Research Conference: Renewable Energy: Solar Fuels [Details]
A. Dembele , M. Rahman, J.M. D. MacElroy , D. P. Dowling; (2011) Microwave plasma sintering of titanium dioxide nanoparticles on flexible substrates for dye sensitized solar cells applications 5th international Meeting on Developments in Materials, Processes and Applications of Emerging Technologies [Details]
Pathik Maji, Saurabh Agrawal, Neelima Rathi, Ciaran Lyons, Niall English, Edmond Magner, Don J.M. MacElroy, K. Ravindranathan Thampi; (2011) Synthesis and characterization of porphyrin sensitizers for efficient dye-sensitized solar cells ISACS4 Conference [Details]
Elaine M. Neville, Mahfujur Rahman, J. M. Don MacElroy, K. Ravindranathan Thampi and James A. Sullivan; (2011) Doped TiO2 nanotubes for use as photocatalysts for water splitting under sunlight Europacat X Congress [Details]
Binh H. Q. Dang, Mahfujur Rahman, Don MacElroy, and Denis P. Dowling (2011) Potential of microwave plasma treatments for the fabrication and processing of photoactive TiO2 coatings The Photocatalytic and Superhydrophilic Surfaces Workshop, PSS2011 Manchester, UK, , 12-SEP-11 - 13-SEP-11 [Details]
B.H.Q. Dang, M. Rahman, J.M.D. MacElroy, D.P. Dowling (2011) Evaluation of magnetron sputtering and microwave plasma treatments for the fabrication of photoactive un-doped and C-doped TiO2 coatings NANOSMAT 2011 Krakow, Poland, , 17-OCT-11 - 20-OCT-11 [Details]
Binh Dang, Mahfujur Rahman, J.M. Don MacElroy, Denis P. Dowling ; (2010) Development of photoactive titanium dioxide coatings for the application of hydrogen production Globe Forum 2010 [Details]
Mahfujur Rahman, Don MacElroy, K. Ravi Thampi and Denis Dowling; (2010) The influence of doping (Ti and/or Si) on structure, morphology and photoresponse properties of α¿Fe2O3 thin film for efficient water splitting Nano and Surface Science Approaches to Production and Storage of Hydrogen [Details]
C. A. Wolden, R. Morrish, M. Rahman, J.M.D. MacElroy; (2010) Photoelectrochemical Water Splitting with Oriented Hematite Nanorod Arrays Prepared by Aqueous Solution Growth Nano and Surface Science Approaches to Production and Storage of Hydrogen [Details]
A. Dembele , M. Rahman , J.M. D. MacElroy, D. P. Dowling; (2010) Processing of mesoporous TiO2 electrode for dye sensitized solar cell (DSSC) applications using microwave plasma sintering Nanosmat 2010 [Details]
Mahfujur Rahman, Binh H. Q. Dang, Don MacElroy and Denis P. Dowling; (2010) On the improvement of the photoactivity of sputtered deposited TiO2 coating by doping (C, N or C+N) for the application of Hydrogen production by photoelectrochemical water splitting Nanosmat 2010 [Details]
M. Rahman, S. Faure, T. Akter, J. M. D. MacElroy, and D. P. Dowling; (2010) Effect of anodizing process condition and post anodizing treatment on the physical and photoresponse properties of the TiO2 nanotube Nanosmat 2010 [Details]
Rachel Moorish, Mahfujur Rahman, J. M. Donal MacElroy and Colin A. Wolden; (2010) Photoelectrochemical Water Splitting by Hematite Nanorod Arrays Prepared by Aqueous Solution Growth 57th AVS International Symposium and Exhibition [Details]
S.A. Agarwal, N.J. English, K.R. Thampi, J.M.D. MacElroy, D.A. Mooney; (2010) ¿ Titanocene and organic dye adsorption studies on the TiO2 surface using ab-initio and molecular dynamics approaches International Bunsen Discussion Meeting on Light Harvesting and Solar Energy Conversion Stuttgart, , 29-MAR-10 - 31-MAR-10 [Details]
Rahman, M., MacElroy, J.M.D., Thampi, K.R., Dowling, D.P.; (2010) The influence of doping (Ti and/or Si) on structure, morphology and photoresponse properties of MOCVD deposited α¿Fe2O3 thin film for efficient water splitting Nano and Surface Science Approaches to Production and Storage of Hydrogen Noordwijkerhout, The Netherlands, [Details]
Dang, B.H.Q., Rahman, M., MacElroy, J.M.D., Dowling, D.P.; (2010) Conversion of amorphous TiO2 coatings into their crystalline form using a novel microwave plasma treatment 12th International Conference on Plasma Surface Engineering PSE 2010 Garmisch-Partenkirchen, Germany, [Details]
Awais, M., Rahman, M., MacElroy, J.M.D., Dini, D., Vos, J. G., Denis P. Dowling, D.P.; (2010) Application of a novel microwave plasma treatment for the sintering of Nickel oxide coatings for use in dye-sensitized solar cells 12th International Conference on Plasma Surface Engineering PSE 2010 Garmisch-Partenkirchen, Germany, [Details]
Neville, E.M., Mattle, M., Rajesh, B., Thampi, K.R., Sullivan, J.A., MacElroy, J.M.D.; (2010) Sol-gel fabrication of carbon-modified titania European Energy Conference Barcelona, Spain, [Details]
Kavathekar, R., English, N., Mooney, D.A., MacElroy, J.M.D.; (2010) Classical Simulation of TiO2 Water Interface Light Harvesting and Solar Energy Conversion Stuttgart, Germany, [Details]
Agrawal, S., English, N., Mooney, D.A., JMacElroy, J.M.D.; (2010) Titanocene and organic dye adsorption studies on TiO2 surface using ab-initio and Molecular Dynamics Approaches Light Harvesting and Solar Energy Conversion Stuttgart, Germany, [Details]
MacElroy, J.M.D.; (2010) Exploring the Potential for Solar Energy Technology in Ireland EU Sustainable Energy Week ESB, Dublin, [Details]
Rahman, M. Faure, S., Akter, T., MacElroy, J. M. D. and Dowling, D. P.; (2010) Synthesis of visible light active photoelectrode using MOCVD method: photocatalytic water splitting on a-Fe203 (Hematite) photoanode Engineering design Innovation Open Forum 2010, Dublin, 29 April [Details]
Dembele, A., Rahman, M., MacElroy, J. M. D. and Dowling, D. P.; (2010) Microwave plasma sintering of titanium dioxide (Ti02) nanoparticles for the fabrication of dye sensitized solar cell (DSSC) electrodes Proceeding of 5th International Conference on Surfaces, Coatings and Nanostructure Materials (Nano-326), France, 2010 [Details]
Rahman, M., Dang, B. H. Q., McDonnell, K., MacElroy, J. M. D. and Dowling, D. P.; (2010) On the improvement of the photoactivity of sputtered deposited Ti02 coating by non-metal doping (C, N or C+N) for the application of Hydrogen production by water splitting Proceeding of 5th International Conference on Surfaces, Coatings and Nanostructure Materials (Nano-138), France, 2010 [Details]
Rahman, M., Faure, S., Akter, T., MacElroy, J. M. D. and Dowling, D. P.; (2010) Effect of anodizing process condition and post anodizing treatment on the physical and photoresponse properties of the Ti02 nanotubes Proceeding of 5th International Conference on Surfaces, Coatings and Nanostructure Materials (Nano-479), Reims, France, 2010 [Details]
Rahman, M., MacElroy, J.M.D., Dowling, D.P.; (2009) Development of visible-light active TiO2 nano-thick coatings for the application of Hydrogen production by photoelectrochemical water splitting NanoSmat2009: 4th International Conference on Surfaces Coatings and Nanostructured Materials Rome, Italy, [Details]
Rahman, M., MacElroy, J. M. D. and Dowling, D. P.; (2009) Development of visible-light-active Ti02 coatings for the application of Hydrogen production by photoelectrochemcial water splitting Energy Solutions Conference 2009: Energy to drive the Irish economy, May 2009, UL, Ireland [Details]
Dembele, A., Rahman, M., MacElroy, J.M.D., Dowling, D.P.; (2009) Deposition of hybrid organic-inorganic composite coatings using atmospheric plasma jet technique NanoSmat2009: 4th International Conference on Surfaces Coatings and Nanostructured Materials Rome, Italy, [Details]
Agrawal, S., J English, N.J., Mooney, D.A., MacElroy, J.M.D.; (2009) Titanocene Adsorption Studies on TiO2 (110) Rutile Surface using Ab-initio and Molecular Dynamics Approaches Computer Simulation of Oxides Trinity College Dublin, [Details]
Awais, M., Rahman, M., MacElroy, J.M.D., Coburn, N., Dini, D., Vos, J.G., Dowling, D.P.; (2009) Deposition and characterisation of NiOX films by reactive sputtering for application in dye sensitized solar cells ICMCTF San Diego, California USA, [Details]
Rahman, M., Dang, B. H. Q., MacElroy, J. M. D. and Dowling, D. P.; (2009) Effect of doping (C, N or C+N) on the photoactivity of the sputtered deposited Ti02 coating for the application of Hydrogen production by photoelectrochemical water splitting International Symposium on Reactive Sputter Depositioin (RSD2009), Manchester, UK, 2009 [Details]
Awais, M., Rahman, M., MacElroy, J. M. D., Dini, D., Vos, J. G. and Dowling, D. P.; (2009) Reactive sputtered Ni0x coatings for application in dye-sensitized solar cells Energy Solutions Conference 2009: Energy to drive the Irish economy, May 2009, UL, Ireland [Details]
Kavathekar, R., English, N., MacElroy, J.M.D.; (2009) Classical Simulation of TiO2 - Water simulations Computer Simulation of Oxides Trinity College Dublin, [Details]
M. McCann, R. Amsarani, M. Rahman, D. A. Mooney, D. P. Dowling and J. M. D. MacElroy; (2008) Controlling the Architecture of Micro-porous SiOx and TiOx Coatings for High Temperature CO2/Air Separations The 10th International Conference on Inorganic Membranes (ICIMs), Tokyo, Japan [Details]
R. Amsarani, M. McCann, M. Rahman, D. A. Mooney, J. M. D. MacElroy and D. P. Dowling; (2008) Preparation, properties and gas permeability of silica membranes deposited by plasma jet system 11th International Conference on Plasma Surface Engineering (PSE), Garmisch-Partenkirchen, Germany [Details]
R. Amsarani, M. Rahman, D. A. Mooney, J. M. D. MacElroy and D. P. Dowling; (2008) The effect of process parameters on the microstructure and thermal stability of siloxane films deposited by plasma jet system 14th International Conference on Solid Films and Surfaces, Trinity College Dublin, Ireland [Details]
Deshmukh, S., Landowski, M., Mooney, D.A., MacElroy, J.M.D.; (2008) Hydrogel Behaviour: A Molecular Simulation Study of Poly(N-isopropyl acrylamide) AIChE National Annual Meeting, Philadelphia, Pennsylvania [Details]
Amsarani, R., Rahman, M., Mooney, D. A., MacElroy, J.M>D and Dowling, D.P.; (2008) The effect of process parameters on the microstructure and thermal stability of siloxane films deposited by a plasma jet system 14th International Conference on Solid Films and Surfaces, June 2008, Ireland [Details]
McCann, M., Amsarani, R., Rahman, M., Mooney, D. A., Dowling, D. P. and MacElroy, J. M. D.; (2008) Controlling the architecture of mocro-porous SiOx and TiOx coating for high temperature CO2/air separations 10th International Conference on Inorganic Membranes (ICIMs) Toyko, Japan, [Details]
MacElroy, J.M.D., Garate, J.-A., English, N.J.; (2008) The Influence of Electric and Electromagnetic Fields on Water Self-diffusion within Carbon Nanotubes Implanted in Lipid Membranes AIChE National Annual Meeting, Philadelphia, Pennsylvania [Details]
McCann, M, Ramamoorthy, A., Rahman, M., Mooney, D.A., Dowling, D.P., and MacElroy, J.M.D.; (2008) Microporous Silica Coatings on Mesoporous SiO2 and ZrO2 Supports: Membranes for High Temperature Gas Separation Applications AIChE National Annual Meeting, Philadelphia, Pennsylvania [Details]
Akter, T., McDermott, T.C., MacElroy, J.M.D., Mooney, D.A.; (2008) Molecular Simulation of the Formation of Ultrathin Silica Films from TEOS (tetraethoxysilane) using Kinetic Monte Carlo AIChE National Annual Meeting, Philadelphia, Pennsylvania [Details]
D. P. Dowling, R. Amsarani, M. Rahman, D. A. Mooney and J. M. D. MacElroy; (2008) Influence of gas composition on particulate generation during the deposition of siloxane films using atmospheric pressure plasmas 11th  International Conference on Plasma Surface Engineering (PSE), Garmisch-Partenkirchen, Germany [Details]
Deshmukh, S.A., Landowski, M., McDermott, T.C., Mooney, D.A., MacElroy, J.M.D.; (2007) Molecular Simulation of Poly (N-isopropyl acrylamide) Hydrogel crosslinked by Glyoxal bis (diallyl acetal): observation of the lower-Critical-solution- temperature Conference on Computational Physics CCP2007, Brussels, Belgium [Details]
Ramamoorthy, A., R., Rahman, M., Mooney, D.A., MacElroy, J.M.D., Dowling, D.P.; (2007) Experimental studies of atmospheric plasma deposited siloxane coatings SFI Science Summit 2007, CityWest, Dublin [Details]
Ramamoorthy, A., R., Rahman, M., Mooney, D.A., MacElroy, J.M.D., Dowling, D.P.; (2007) Effect of process parameters on chemistry, growth rate and particle formation of atmospheric plasma deposited SiOx-siloxane coatings Nanosmat2007 Conference Portugal, [Details]
McCann, M., Rahman, M., Mooney, D.A., Dowling, D., MacElroy, J.M.D.; (2007) Growth of TiOx nano-films by PVD sputtering onto ceramic surfaces as a function of time for the preparation of high performance separation membranes International Meeting on Developments in Materials, Processes and Applications of Nanotechnology, MPA-2007 Belfast, Northern Ireland, [Details]
Akter, T.; McDermott, T.; MacElroy, J.M.D; Mooney, D.A.; (2007) Studies into the Preparation of Model Microporous Silica and Molecular Simulation of Ultra-thin Oxide Layer Deposition on Porous Substrates CONFERENCE ON COMPUTATIONAL PHYSICS BRUSSELS, SEPTEMBER 5-8, 2007 [Details]
Akter, T.; McDermott, T.; MacElroy, J.M.D.; Mooney, D.A.; (2007) Modeling of thin slica layers via kinetic Monte Carlo (KMC) of TEOS deposition CONFERENCE ON COMPUTATIONAL PHYSICS BRUSSELS, SEPTEMBER 5-8, 2007 [Details]
Deshmukh, S.A.; Landowski, M.; McDermott, T.; Mooney, D.A.; MacElroy, J.M.D; (2007) Molecular Simulation of Poly (N-isopropyl acrylamide) Hydrogel crosslinked by Glyoxal bis (diallyl acetal): observation of the lower-Critical-solution- temperature CONFERENCE ON COMPUTATIONAL PHYSICS BRUSSELS, SEPTEMBER 5-8, 2007 [Details]
McDermott, T.; Mooney, D.A.; MacElroy, J.M.D; (2007) Atomistic Simulation of the Formation of Nanoporous Silica Films via Chemical Vapor Deposition CONFERENCE ON COMPUTATIONAL PHYSICS BRUSSELS, SEPTEMBER 5-8, 2007 [Details]
Landowski, M.; Deshmukh, S.M.; Mooney, D.A.; MacElroy, J.M.D.; (2007) Modelling The Drug Release In pH-Senitive Hydrogels Based On Maa-Co-Hema Annual AICHE Meeting, Salt Lake City, Nov. 5th-9th 2007 [Details]
Akter, T., McDermott, T.C., MacElroy, J.M.D., Mooney, D.A.; (2007) Modeling of thin silica layers via kinetic Monte Carlo (KMC) of TEOS (tetraethoxysilane) deposition onto nonporous substrates Conference on Computational Physics CCP2007, Brussels, Belgium [Details]
Moloney, J., McDermott, T.C., Mooney, D.A., MacElroy, J.M.D.; (2007) Studies into the Preparation of Model Microporous Silica and Molecular Simulation of Ultra-thin Oxide Layer Deposition on Porous Substrates Conference on Computational Physics CCP2007, Brussels, Belgium [Details]
R. Amsarani, M. Rahman, D. A. Mooney, J. M. D. MacElroy and D. P. Dowling; (2007) Influence of thermal treatment on the properties of atmospheric plasma deposited SiOx coatings Technological Plasma Workshop, Belfast, N. Ireland [Details]
Landowski, M., Deshmukh, S., Mooney, D.A., MacElroy, J.M.D.; (2007) Modelling the Drug Release in pH-Sensitive Hydrogels Based on Maa-Co-Hema AIChE National Annual Meeting, Salt Lake City, Utah, U.S.A [Details]
McCann, M.; Rahman, M.; Mooney, D.A.; Dowling, D.; MacElroy, J.M.D.; (2007) Growth of TiOx nano-films by PVD sputtering onto ceramic surfaces as a function of time for the preparation of high performance separation membranes International Meeting on the Developments in Materials, Processes & Applications for Nanotechnology [Details]
Moloney, J.B.; McDermott, T.C.; Mooney, D.A.; MacElroy, J.M.D.; (2007) Molecular Modeling of the Creation of Novel, Ultra-Thin, Nano-Porous Layers and Supported Membranes Using Chemical Vapor Deposition Annual AICHE Meeting, Salt Lake City, Nov. 5th-9th 2007 [Details]
Moloney, J., McDermott, T.C., Mooney, D.A., MacElroy, J.M.D.; (2007) Molecular modelling of the creation of novel, ultra-thin, nano-porous layers and supported membranes using chemical vapor deposition AIChE National Annual Meeting, Salt Lake City, Utah, U.S.A [Details]
McDermott, T.C., Kozachok, M., Akter, T., MacElroy, J.M.D., Mooney, D.A; (2006) Atomistic Simulation of the Formation of Nanoporous Silica Films Via Chemical Vapor Deposition AIChE National Annual Meeting San Francisco, USA, [Details]
Ramamoorthy, A., R., Rahman, M., Mooney, D.A., MacElroy, J.M.D., Dowling, D.P.; (2006) Atmospheric pressure plasma deposition of SiOx coatings on Vycor glass International Conference on Technological Advances of Thin Films & Surface Coatings, OFN 606 Singapore, [Details]
Deshmukh, S.A., Mooney, D.A., MacElroy, J.M.D.; (2006) Molecular modelling of thermo-responsive hydrogels Macro-2006, Polymers for Advanced Technologies Pune, India, [Details]
Deshmukh, S.A., Mooney, D.A., MacElroy, J.M.D.; (2006) Molecular simulation of pH sensitive hydrogels : structure generation, dynamics and solvent transport Macro-2006, Polymers for Advanced Technologies Pune, India, [Details]
Mooney, D.A.; Kulkarni, S.; Deshmukh, S.M.; MacElroy, J.M.D.; (2006) Molecular modelling of thermo-responsive hydrogels Proceedings of Macro-2006 (2006), The Society of Polymer Science, Pune, India, December 17-20 [Details]
Mooney, D.A.; Deshmukh, S.M.; MacElroy, J.M.D; (2006) Molecular simulation of pH sensitive hydrogels : structure generation, dynamics and solvent transport Proceedings of Macro-2006 (2006), The Society of Polymer Science, Pune, India, December 17-20 [Details]
Ramamoorthy, A.; Rahman, M.; Mooney, D.A.; MacElroy, J.M.D; Dowling, D.P.; (2006) Atmospheric pressure plasma deposition of SiOx coatings on Vycor glass Thin Films 2006, Proceedings of 3rd Internation Conference on Technological Advances of Thin Films & Surface Coatings [Details]
Kozachok, M., and MacElroy, J.M.D.; (2005) Novel membranes for high temperature separation of CO2 from combustion exhaust gases 3rd Symposium of the Irish Research Council for Science, Engineering and Technology Dublin, Ireland, , 03-NOV-05 [Details]
MacElroy, J.M.D.; (1997) Diffusion in Narrow Pores of Finite Spatial Range Paper 76a (Invited), AIChE National Annual Meeting, Los Angeles, U.S.A Los Angeles, [Details]
MacElroy, J.M.D., and B. Tomlin; (1992) Diffusion and Percolation in Ultrathin Porous Films IChemE Proceedings of the 3rd Research Symposium, UCD, Ireland *, , pp.209-226 [Details]
MacElroy, J.M.D., and S.-H. Suh; (1988) Simulation Studies of a Lennard-Jones Liquid in Micropores, (Invited) SERC Molecular Simulation Project (CCP5) Annual Conference, Industrial Applications of Molecular Simulation, Birkbeck College, London, England London, England, [Details]
                                 

Reviews

MacElroy, J.M.D.,; (1994) Review of Thermodynamics of Irreversible Processes. Applications to Diffusion and Rheology, by G.D.C.Kuiken, J.Wiley & Sons, NY (1994), Chem.Eng.J., 60, 179 (1995). Reviews [Details]
                                                     

Research

Research Interests

*PhD Studentship in CO2 Capture 2011/Jan 2012 Start* more details

1. Transport and sorption phenomena in microphore structures (silicas, carbons and zeolites) and polymeric materials.
2. Molecular and atomistic modelling using statistical mechanics and molecular simulation techniques.
3. Transport across biological membranes in the absence and presence of external electromagnetic fields eg microwaves
4. Interfacial phenomena, phase transitions (vapour/liquid and liquid/solid)

5. Carbon capture.
6. 3rd generation photovoltaics and photocatalysis (water photolysis and carbon dioxide fixation).

*Smart Surfaces 2012: Solar & Biosensor Applications 6th-9th March 2012* more details

Research Projects

Sponsor : Science Foundation Ireland (SFI)
Title : Fabrication of aligned ternary and quaternary copper chalcogenides nanorods solar cell
Start Date / End Date : 01-SEP-11 / 31-AUG-12
Sponsor : Higher Education Authority (HEA)
Title : PRTLI 5: ESI-PhD-ENS - Split Accounts School of CBE
Start Date / End Date : 01-MAR-11 / 28-FEB-16
Sponsor : Science Foundation Ireland (SFI)
Title : Nanoscale Engineering of Photo-catalysts for CO2 Reduction and Renewable Hydrogen Generation
Start Date / End Date : 15-MAY-10 / 14-MAY-11
Sponsor : University College Dublin (UCD)
Title : Surface and Colloid Science
Start Date / End Date : 03-AUG-09 / 31-JAN-11
Sponsor : Airtricity Developments (UK) Ltd
Title : SFI-Airtricity Professorship in Solar Energy Engineering
Start Date / End Date : 01-JUL-09 / 30-JUN-14
Sponsor : Science Foundation Ireland (SFI)
Title : SFI-Airtricity Professorship in Solar Energy Engineering
Start Date / End Date : 01-JUL-09 / 30-JUN-14
Sponsor : Science Foundation Ireland (SFI)
Title : Advanced Biomimetic Materials for Solar Energy Conversion - Dublin City University
Start Date / End Date : 01-DEC-07 / 31-MAY-13
Sponsor : Science Foundation Ireland (SFI)
Title : Advanced Biomimetic Materials for Solar Energy Conversion - University of Limerick
Start Date / End Date : 01-DEC-07 / 31-MAY-13
Sponsor : Science Foundation Ireland (SFI)
Title : Advances Biomimetic Materials for Solar Energy Conversion - Management A/C
Start Date / End Date : 01-DEC-07 / 31-MAY-13
Sponsor : Airtricity Holdings Ltd
Title : Advanced Biomimetic Materials for Solar Energy Conversion
Start Date / End Date : 01-DEC-07 / 31-MAY-13
Sponsor : Enterprise Ireland (EI)
Title : AMATIST: Advance Materials for Incident Solar Energy Transformations
Start Date / End Date : 14-FEB-08 / 13-FEB-09
Sponsor : Science Foundation Ireland (SFI)
University College Dublin (UCD)
Title : Dual Beam FIB/FEG SEM
Start Date / End Date : 01-DEC-07 / 30-MAY-08
Sponsor : Science Foundation Ireland (SFI)
Title : Advanced Biomimetic Materials for Solar Energy Conversion
Start Date / End Date : 01-DEC-07 / 31-MAY-13
Sponsor : Science Foundation Ireland (SFI)
Title : Amorphous Metal Oxide Nanomembranes for CO2 Recovery at High Temperatures
Start Date / End Date : 01-SEP-05 / 31-JUL-09
Sponsor : Higher Education Authority (HEA)
Title : Atomistic simulation of non equilibrium phenomena in hydrogel drug delivery systems
Start Date / End Date : 01-SEP-03 / 30-AUG-06
Sponsor : Irish Research Council for Science Engineering and Technology (IRCSET)
Title : Novel membranes for high temperature separation of CO2 from combustion exhaust gases
Start Date / End Date : 01-OCT-02 / 30-SEP-05
Sponsor : Enterprise Ireland (EI)
Title : New synthetic and computational methodologies for microwave enhanced solid phase synthesis
Start Date / End Date : 01-OCT-01 / 30-SEP-04
Sponsor : Science Foundation Ireland (SFI)
Title : Supplement to underlying grants
Start Date / End Date : 01-JAN-07 / 31-JUL-07
Sponsor : INTAS
Title : Theoretical studies of the influence of pore wall heterogeneity on capillary critical phenomena within carbon and silica micropores
Start Date / End Date : 01-SEP-97 / 31-AUG-20
Sponsor : European Commission Non-framework
Title : Theoretical Studies of the Configurational and Dynamic Properties of Near-Critical Fluid Mixtures in Micropore Structures
Start Date / End Date : 01-DEC-96 / 30-NOV-98
Sponsor : Science Foundation Ireland (SFI)
Title : Permselective cluster size distributions from molecular dynamics
Start Date / End Date : 01-JUN-06 / 31-AUG-06
Sponsor : Science Foundation Ireland (SFI)
Title : Amorphous Metal Oxide Nanomembranes for CO2 Recovery at High Temperatures
Start Date / End Date : 01-JAN-06 / 30-JUN-06
   

Collaborators

Internal Collaborators

Dr. M.Tacke, Department of Chemistry, UCD
Novel membranes for high temperature separation of CO2 from combustion exhaust gases.
http://www.ucd.ie/conway/cv_575.html

D.O Shea, Department of Chemistry, UCD
New synthetic and computational methodologies for microwave enhanced solid phase organic synthesis.
http://www.ucd.ie/conway/cv_275.html

Eoin Casey & Damian Mooney, Dept. of Chemical Engineering UCD
Atomistic simulation and continuum models of non-equilibrium phenomena in hydrogel drug delivery systems.

Denis Dowling, Mechanical Engineering UCD
Amorphous metal oxide nanomembranes for CO2 recovery at high temperatures

External Collaborators

Prof Johannes G Vos, School of Chemical Sciences, DCU

Dr Mary Pryce, School of Chemical Sciences, DCU

Dr Nick Gathergood, School of Chemical Sciences, DCU

Prof Edmond Magner, MSSI, UL

Dr Kevin M Ryan, MSSI, UL

Dr Teresa Curtin, MSSI, UL

Prof Colin Wolden, Colorado School of Mines