Don MacElroy

Research Interests:
Transport and Sorption Phenomena in Porous Media and Biological Systems with Practical Applications in Artificial Membranes, Drug Delivery Systems, Chromatography and Polymer Processing; Interfacial Phenomena (Surface Wetting, Wetting Transitions, Coalescence and Crystallisation); Kinetic Theory and Statistical Mechanics of Homogeneous and Inhomogeneous Dense Fluids and Liquid Mixtures; Molecular Dynamics and Monte Carlo Simulation of Fluids and Solids; Non-equilibrium Phenomena in the Polar Materials in the Presence of Electromagnetic Fields.

Recent Research Projects:
" Theoretical and Experimental Investigation of Chemically Modified Semicrystalline PPTA Polymers", Du Pont (U.K.) Ltd/Forbairt: IR£25,250, 1/10/1995-30/9/1998.
" Theoretical Studies of the Configurational and Dynamic Properties of Near-Critical Fluid Mixtures in Micropore Structures", (Coordinator) in collaboration with University of Edinburgh, Karpov Institute (Moscow), Tsagi (Moscow), INTAS-RFBR, 50,000ECU, 1/12/1996-30/11/1998.
" Theoretical Studies of the Influence of Pore Wall Heterogeneity on Capillary Critical Phenomena within Carbon and Silica Micropores", in collaboration with Univ.of Edinburgh, Stockholm University, Karpov Institute (Moscow), St.Petersburg State University, INTAS, 60,000ECU, 1/10/1997-30/9/2000.
" New Synthetic and Computational Methodologies for Microwave Enhanced Solid Phase Organic Synthesis", Enterprise Ireland Basic Research Grant Scheme, in collaboration with Principal Investigator Dr. Donal O'Shea (Department of Chemistry, U.C.D.), £138,753, 1/9/2001-31/8/2004.
" Novel Membranes for High Temperature Separation of CO2 from Combustion Exhaust Gases", Enterprise Ireland Basic Research Grant Scheme, €175,356, 1/9/2002-31/8/2005.
In addition, funding has been received by groups within the Department of Chemical and Biochemical Engineering for projects conducted under the auspices of the Conway Institute of Biomolecular and Biomedical Research, UCD, (B.Glennon, G.Hamer, P.Kieran, J.M.D.MacElroy (Coordinator), P.F.MacLoughlin, D.M.Malone), (1999-2004; £200,000) and for collaborative work in the Centre for Synthesis and Chemical Biology, UCD, (B.Glennon, P.Kieran and J.M.D.MacElroy) (2001-2006; €407,000) for research activities in Biochemical and Process Engineering. Don MacElroy’s research projects in this endeavour relate to theoretical studies on the influence of electromagnetic fields on polar (aqueous) media and transport within thermo-responsive drug delivery systems.

Recent Relevant Publications:
1. Coleman, C.M., J.M.D.MacElroy, J.F.Gallagher and D.F.O'Shea, "Microwave Parallel Library Generation: Comparison of a Conventional- and Microwave-Generated Substituted 4(5)-Sulfanyl-1H-imidazole Library", J. Combinatorial Chemistry, 4, 87-93 (2002).
2. MacElroy, J.M.D., "Molecular Simulation of the Kinetic Selectivity of a Model Silica System", invited paper, Mol. Phys., 100, 2369-2376 (2002).
3. English, N.J., and J.M.D. MacElroy, "Atomistic Simulations of Liquid Water Using Lekner Electrostatics", Mol. Phys., 100, 3753-3769 (2002).
4. English, N.J., and J.M.D. MacElroy, "Molecular Dynamics Simulations of Microwave Heating of Water", J. Chem. Phys., 118, 1589-1592 (2003).
5. English, N.J., and J.M.D. MacElroy, "Structural and Dynamical Properties of Methane Clathrate Hydrates", J.Comput.Chem., 24, 1569-1581 (2003).
6. English, N.J., and J.M.D. MacElroy, "Hydrogen Bonding and Molecular Mobility in Liquid Water in External Electromagnetic Fields", J.Chem.Phys.,119, 11806-11813 (2003).
7. Suh. S.-H., J.W. Lee, H. Moon and J.M.D. MacElroy, "Molecular Dynamics Studies of Two Hard-Disk Particles in a Rectangular Box. I. Thermodynamic Properties and Position Autocorrelation Functions", Kor.J.Chem.Eng., 21, 504-510 (2004)
8. English, N.J., and J.M.D.MacElroy, "Theoretical Studies of the Kinetics of Methane Hydrate Crystallisation in External Electromagnetic Fields", J.Chem.Phys., 120, 10247-10256 (2004).
9. Mooney, D.A., and J.M.D.MacElroy, "Differential Water Sorption Studies on KevlarÔ and as-polymerised poly(p-phenylene terephthalamide): Adsorption and Desorption Isotherms", Chem. Eng. Sci ., 59, 2159-2170 (2004).
10. McDermott, T.C., and J.M.D.MacElroy, "Diffusion within a Near-Critical Nanopore Fluid", invited paper, Mol.Phys. (in press).
11. Mooney, D.A., J.M.D. MacElroy, M. Kozachok, L. Cuffe and M. Tacke, "Atomistic Modelling of Permselective Membranes for CO2 Recovery", (in press) Proc.CHISA 2004.

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