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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 study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy…
We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the…
To study the coexistence of two liquid states of water within one simulation box, we implement an equilibrium sedimentation method--which involves applying a gravitational field to the system and measuring/calculating the resulting density…
Interface free energy is the contribution to the free energy of a system due to the presence of an interface separating two coexisting phases at equilibrium. It is also called surface tension. The content of the paper is 1) the definition…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
High-fidelity flow boiling simulations are conducted in a vertical minichannel with offset strip fins (OSF) using R113 as a working fluid. Finite-element code PHASTA coupled with level set method for interface capturing is employed to model…
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number ($k$) dependence of the mean squared…
The vaporization of a freely moving drop in a uniform, high-temperature gas stream is investigated through direct numerical simulation. The incompressible Navier-Stokes equations with surface tension and phase change are solved in…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
Taking advantage of the advances in generative deep learning, particularly normalizing flow, a framework, called Boltzmann Generator, has recently been proposed for the purpose of generating equilibrium atomic configurations from the…
Using molecular dynamics simulations we analyze the dynamics of two atomic liquids that display a liquid-liquid phase transition (LLPT): Si described by the Stillinger-Weber potential and Ga as modeled by the modified embedded-atom model…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
We propose an accurate and energy-stable parametric finite element method for solving the sharp-interface continuum model of solid-state dewetting in three-dimensional space. The model describes the motion of the film\slash vapor interface…
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…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
We present a Pressure-Oscillation-Free projection algorithm for large-density-ratio multiphase fluid-structure interaction simulations, implemented on a non-staggered Cartesian grid. The incompressible Navier-Stokes is decoupled with an…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…