Related papers: Solid-liquid interface free energy through metadyn…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
Using the entropy $S$ 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 molecular fluids. For this purpose, we develop the $\mu VT-S$…
In this supplementary paper we present some details on the solid-liquid interface detection, the deduction of the non-equilibrium free energy, the analysis of the granular temperature and energy per mode, a validation of the small slope…
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new…
We consider an interface with surface tension that separates a perfectly conducting inviscid fluid from a vacuum. The fluid flow is governed by the equations of ideal compressible magnetohydrodynamics (MHD), while the electric and magnetic…
The chemical potential of a component in a solution is defined as the free energy change as the amount of the component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult, because…
Based on the method of collective variables we develop the statistical field theory for the study of a simple charge-asymmetric $1:z$ primitive model (SPM). It is shown that the well-known approximations for the free energy, in particular…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
We present a new phase-field model of solidification which allows efficient computations in the regime when interface kinetic effects dominate over capillary effects. The asymptotic analysis required to relate the parameters in the…
Ab initio metadynamics enables extracting free-energy landscapes having the accuracy of first principles electronic structure methods. We introduce an interface between the PLUMED code that computes free-energy landscapes and…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
connected spin-glass models with a discontinuous transition. In the thermodynamic limit the equilibrium properties in the high temperature phase are described by the schematic Mode Coupling Theory of super-cooled liquids. We show that {\it…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
In this letter, using energy transfers, we demonstrate a route to thermalization in an isolated ensemble of realistic gas particles. We performed a grid-free classical molecular dynamics simulation of two-dimensional Lenard-Jones gas. We…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
On the basis of morphological thermodynamics we develop an exactly solvable version of statistical mutifragmentation model for the nuclear liquid-gas phase transition. It is shown that the hard-core repulsion between spherical nuclei…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…
An exact analytical solution of the statistical multifragmentation model is found in thermodynamic limit. Excluded volume effects are taken into account in the thermodynamically self-consistent way. The model exhibits a 1-st order phase…
Using molecular dynamics simulations, we study a liquid model which consists of particles interacting via a spherically-symmetric two-scale Jagla ramp potential with both repulsive and attractive ramps. The Jagla potential displays…