44 citations · 242 across the 14 of their papers we have counts for
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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…
Benchmark free energies and entropies for saturated and compressed water
Caroline Desgranges, Jerome Delhommelle
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of tempera…
Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water
Caroline Desgranges, Jerome Delhommelle
Using molecular simulation, we assess the impact of an electric field on the properties of water, modeled with the SPC/E potential, over a wide range of states and conditions. Elec…
Unraveling liquid polymorphism in silicon driven out-of-equilibrium
Caroline Desgranges, Jerome Delhommelle
Using nonequilibrium molecular dynamics (NEMD) simulations, we study the properties of supercooled liquids of Si under shear at T=1060K over a range of densities encompassing the l…
Stabilization of nanobubbles under hydrophobic confinement
Caroline Desgranges, Jerome Delhommelle
It has been recently shown that nanobubbles exhibit a remarkable and unexpected stability. The lifetime of nanobubbles, formed either within liquids or on hydrophobic surfaces, can…