Related papers: Determining phase transition using potential energ…
Recent observations and simulations reveal that the circumgalactic medium (CGM) surrounding galaxies is multiphase, with the gas temperatures spanning a wide range at most radii, $\sim 10^4\ {\rm K}$ to the virial temperature ($\sim 10^6$ K…
We describe a new method to incorporate thermonuclear heating in the envelope of accreting neutron star into long term simulations of their thermal evolution. We obtain boundary conditions for the heat exchange between the envelope and the…
Matter described by Quantum Chromodynamics (QCD), the theory of strong interactions, may undergo phase transitions when its temperature and the chemical potentials are varied. QCD at finite temperature is studied in the laboratory by…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…
The thermodynamic model of ultrathin lubricant film melting, confined between two atomically-flat solid surfaces, is built using the Landau phase transition approach. Non-equilibrium entropy is introduced describing the part of thermal…
Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
We have performed classical and quantum dynamical simulations to calculate dynamical quantities for physical processes of atom - surface scattering, e.g., trapping probability and average energy loss, final angular distribution of a…
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 have used an effective model of ferroelectric PbTiO$_{3}$, which displays a representative soft mode-driven phase transition, to investigate how different features of the potential-energy surface affect the transition temperature $T_{\rm…
A surface model of Nambu and Goto is studied statistical mechanically by using the canonical Monte Carlo simulation technique on a spherical meshwork. The model is defined by the area energy term and a one-dimensional bending energy term in…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
The suppression of high-$p_\perp$ particles is one of the main signatures of parton energy loss during its passing through the QGP medium, and is reasonably reproduced by different theoretical models. However, a decisive test of the…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…