44 citations · 313 across the 19 of their papers we have counts for
19 papers
Designing, Synthesizing and Modeling Active Fluids
Ilham Essafri, Bappa Ghosh, Caroline Desgranges +1
We review recent advances in the design, synthesis, and modeling of active fluids. Active fluids have been at the center of many technological innovations and theoretical advances…
Entropy determination for mixtures in the adiabatic grand-isobaric ensemble
Caroline Desgranges, Jerome Delhommelle
The entropy change that occurs upon mixing two fluids has remained an intriguing topic since the dawn of statistical mechanics. In this work, we generalize the grand-isobaric ensem…
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…
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…
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…
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…
Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in 2D and 3D
Caroline Desgranges, Landon Huber, Jerome Delhommelle
We determine the impact of the Friedel oscillations on the phase behavior, critical properties and thermodynamic contours in films () and bulk phases (). Using Expanded Wan…
Can Ordered Precursors Promote the Nucleation of Solid Solutions?
Caroline Desgranges, Jerome Delhommelle
Crystallization often proceeds through successive stages that lead to a gradual increase in organization. Using molecular simulation, we determine the nucleation pathway for solid…
Unusual crystallization behavior close to the glass transition
Caroline Desgranges, Jerome Delhommelle
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition,…
The central role of entropy in adiabatic ensembles and its application to phase transitions in the grand-isobaric adiabatic ensemble
Caroline Desgranges, Jerome Delhommelle
Entropy has become increasingly central to characterize, understand and even guide assembly, self-organization and phase transition processes. In this work, we build on the analogo…
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…
Crystal nucleation along an entropic pathway: Teaching liquids how to transition
Caroline Desgranges, Jerome Delhommelle
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system ove…