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.