Prof. Jerome Delhommelle's Homepage

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).

            Education

Habilitation in Theoretical Chemistry, University Henri Poincare Nancy 1, Nancy, France (2004).
Ph.D. in Physical and Theoretical Chemistry, University of Paris Sud, Orsay, France (2000).
M.S. in Physical and Theoretical Chemistry, University of Paris Sud, Orsay, France (1997).
B.S. in Chemistry, University of Paris Sud, Orsay, France (1994).
Ecole Normale Superieure, Cachan, France (1993).

Honors, Awards and other Significant Activities

NSF CAREER Award (2011).
New Faculty Scholar Award, University of North Dakota (2009).
US Editor, Molecular Simulation (Taylor and Fancis) (since 2006).
Visiting Fellowship, Australian National University, Australia (2003).
Doctoral Fellowship, CNRS-IFP, France (1997-2000).

Selected Publications

- Role of liquid polymorphism during the crystallization of Silicon

J. Am. Chem. Soc. 133, 2872 (2011) by C. Desgranges and J. Delhommelle.

- Controlling polymorphism during the crystallization of an atomic fluid,

Phys. Rev. Lett. 98, 235502 (2007) by C. Desgranges and J. Delhommelle.

- Molecular insight into the pathway to crystallization of Aluminium,

J. Am. Chem. Soc. 129, 7012 (2007) by C. Desgranges and J. Delhommelle.

- Insights into the molecular mechanism underlying polymorph selection,

J. Am. Chem. Soc. 128, 15104 (2006) by C. Desgranges and J. Delhommelle.

- Molecular mechanism for the cross-nucleation between polymorphs,

J. Am. Chem. Soc. 128, 10368 (2006) by C. Desgranges and J. Delhommelle.

- Reorganization and Growth of Metastable α-N2 Critical Nuclei into Stable β-N2 Crystals,

J. Am. Chem. Soc. 126, 12286 (2004) by J. M. Leyssale, J. Delhommelle and C. Millot.