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Dr. Jerome Delhommelle
Associate ProfessorPh.D., 2000, University of Paris XI-Orsay; Postdoctoral Research Fellow, 2000-2001, Australian National University; Assistant Professor, 2001-2004, University Henri Poincare; Senior Research Associate, 2004-2005, Vanderbilt University; Assistant Professor, 2005-2008, University of South Carolina.
Our research is in the field of molecular modeling and simulation. More specifically, we are interested in developing and using molecular simulation methods, such as Monte Carlo methods, equilibrium and nonequilibrium molecular dynamics simulations, ab initio calculations, to analyze and understand the microscopic mechanisms underlying various nonequilibrium processes. Our recent research focuses on understanding and controlling polymorphism during crystallization. This is one of the long-standing challenges in solid-state chemistry. Polymorphism denotes the ability of a molecule to crystallize in more than one structure or packing arrangement. This phenomenon has broad practical implications for a number of industries, ranging from pharmaceuticals (drugs) to textiles (dyes and pigments) or defense (energetic materials). More generally, we develop an understanding of self-assembly on the nanoscale (studying the formation of metal and semiconductor nanoparticles or of systems of biological interest) and of transport on the nanoscale (studying the conductivity and viscosity of liquids confined in nanopores).
Recent Selected Publication
• Persson, J.; Desgranges C.; Delhommelle, J. ChemPhysLett 2011, 511, 57. Polymorph Selection during the Crystallization of Iron under the Conditions of Earth's Inner Core.
• Delhommelle, J. Molec. Simul. 2011, 37, 613. Crystal nucleation and growth from supercooled melts.
• Desgranges C.; Delhommelle, J. J. Am. Chem. Soc. 2011, 133, 2872. Role of Liquid Polymorphism during the Crystallization of Silicon.
• Watson, K. D.; Tatsinkou Nguelo, S. E.; Desgranges C.; Delhommelle, J. CrystEngComm 2010, 13, 1132. Crystal nucleation and growth in Pd-Ni alloys: a molecular simulation study.
• Desgranges, C.; Kastl, E. A.; Aleksandrov, T.; Delhommelle, J. Molec. Simul. 2010, 36, 544. Optimization of Multiple Time Step Hybrid Monte Carlo Wang-Landau simulations in the isobaric-isothermal ensemble for the determination of phase equilibria.
• Desgranges, C.; Hicks, J. K.; Magness, A.; Delhommelle, J. Mol. Phys. 2010, 108, 151. Phase equilibria of polyaromatic hydrocarbons by Hybrid Monte Carlo Wang-Landau simulations.
• Aleksandrov, T.; Desgranges, C.; Delhommelle, J. Fluid Phase Equilibria 2010, 287, 79. Vapor-liquid equilibria of Copper using hybrid Monte Carlo Wang-Landau Simulations.
• Ndumbe Ngale, K.; Desgranges, C.; Delhommelle, J. J. Chem. Phys. 2009, 131, 244515. Nucleation and growth of C60 nanoparticles from the supersaturated vapor and from the undercooled liquid: A molecular simulation study.
• Desgranges, C.; Delhommelle, J. Phys. Rev. Lett. 2007, 98, 235502. Controlling Polymorph Selection during the Crystallization of an Atomic Fluid.
• Desgranges, C.; Delhommelle, J. J. Am. Chem. Soc. 2007, 129, 7012. Molecular Insight into the Pathway to Crystallization of Aluminum.
• Desgranges, C.; Delhommelle, J. J. Am. Chem. Soc. 2006, 128, 15104. Insights into the Molecular Mechanism underlying Polymorph Selection.
• Desgranges, C.; Delhommelle, J. J. Am. Chem. Soc. 2006, 128, 10368. Molecular Mechanism for the Cross-Nucleation between Polymorphs.