44 citations · 242 across the 14 of their papers we have counts for
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Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of Silicon
Caroline Desgranges, Jerome Delhommelle
We extend Expanded Wang-Landau (EWL) simulations beyond classical systems and develop the EWL method for systems modeled with a tight-binding Hamiltonian. We then apply the method…
Scaling Laws and Critical Properties for and Metals
Caroline Desgranges, Leanna Widhalm, Jerome Delhommelle
The determination of the critical parameters of metals has remained particularly challenging both experimentally, because of the very large temperatures involved, and theoretically…
Free energy calculations along entropic pathways: I. Homogeneous vapor-liquid nucleation for atomic and molecular systems
Caroline Desgranges, Jerome Delhommelle
Using the entropy as a reaction coordinate, we determine the free energy barrier associated with the formation of a liquid droplet from a supersaturated vapor for atomic and mo…
Effect of the Composition on the Free Energy of Crystal Nucleation for CuPd Nanoalloys
Caroline Desgranges, Jerome Delhommelle
Using molecular simulation, we study the nucleation process from supercooled liquid alloys of Cu and Pd. The simulations reveal a complex interplay between the size of the crystal…
Ginzburg-Landau free energy for molecular fluids: determination and coarse-graining
Caroline Desgranges, Jerome Delhommelle
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partiti…
Similarity law and critical properties in ionic systems
Caroline Desgranges, Jerome Delhommelle
Using molecular simulations, we determine the locus of ideal compressibility, or Zeno line, for a series of ionic compounds. We find that the shape of this thermodynamic contour fo…