44 citations · 242 across the 14 of their papers we have counts for
17 papers
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 III. Nucleation of capillary bridges and bubbles
Caroline Desgranges, Jerome Delhommelle
Using molecular simulation, we analyze the capillary condensation and evaporation processes for Argon confined in a cylindrical nanopore. For this purpose, we define the entropy of…
Free energy calculations along entropic pathways: II. Droplet nucleation in binary mixtures
Caroline Desgranges, Jerome Delhommelle
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we dev…
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…