James F. Ely
University Professor Emeritus, Chemical and Biological Engineering
Our primary research focus has been the use of applied theory and computer simulation to develop improved engineering models that can be used for process design. Included in this work are efforts to develop new equations of state and new simulation force fields which are universal and transferable. We have also been interested in the application of theoretical and simulation tools to develop a better understanding of complex fluid behavior including reactive systems, glass formation, meta-stability, and nucleation.
Liu, B.I., M.T. Lusk, J.F. Ely, Reactive Molecular Dynamic Simulations of Hydrocarbon Dissociations on Ni(111). Surfaces. Surface Science, 2012.. 606: p. 625-623.
Liu, B.I., M.T. Lusk, J.F. Ely, Hydrogen dissociations on small nickel clusters on Ni(111). Mol. Sim., 2009. 35(10-11): p. 928-935.
Liu, B.I., M.T. Lusk, J.F. Ely, Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 versus Ni(111). J. Phys. Chem. C 2009. 113(31): p. 13715–13722.
Liu, B.I., M.T. Lusk, J.F. Ely, C.A. van Duin, and W.A. Goddard, Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111). Mol. Sim., 2008. 34(10-15): p. 967-972.
Kiselev, S.B. and J.F. Ely, Thermodynamic properties in the critical region, in JSRAE Thermodynamic Tables. 2007. p. 40-44.
Kiselev, S.B. and J.F. Ely, HRX-SAFT Equation of State for Fluid Mixtures: New Analytical Formulation. J. Phys. Chem. B, 2007. 111(43): p. 15969-15975.
Kiselev, S.B. and J.F. Ely, Generalized crossover description of the thermodynamic and transport properties in pure fluids II. Revision and modifications. Fluid Phase Equilib., 2007. 252(1): p. 57-65.
Galamba, N., C.A.N. de Castro, and J.F. Ely, Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides. J. Chem. Phys., 2007. 126(20): p. 4511-4521.