Related papers: Overestimation of melting temperatures calculated …
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Large-scale coronal plasma evolutions can be adequately described by magnetohydrodynamics (MHD) equations. However, full multi-dimensional MHD simulations require substantial computational resources. Given the low plasma $\beta$ in the…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
We consider the thermal dunking problem, in which a solid body is suddenly immersed in a fluid of different temperature, and study both the temporal evolution of the solid and the associated Biot number -- a non-dimensional heat transfer…
We present a computational framework for the simulations of powder-bed fusion of metallic alloys, which combines: (1) CalPhaD calculations of temperature-dependent alloy properties and phase diagrams, (2) macroscale finite element (FE)…
Large-amplitude electrostatic fluctuations are routinely observed by spacecraft upon traversal of collisionless shocks in the heliosphere. Kinetic simulations of shocks have struggled to reproduce the amplitude of such fluctuations,…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
We study the finite-temperature thermodynamics of a unitary Fermi gas. The chemical potential, energy density and entropy are given analytically with the quasi-linear approximation. The ground state energy agrees with previous theoretical…
We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million…
We solve the Landau-Lifshitz-Gilbert equation in the finite-temperature regime, where thermal fluctuations are modeled by a random magnetic field whose variance is proportional to the temperature. By rescaling the temperature proportionally…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
Failures attributed to hydrogen embrittlement are a major concern for metals so a better understanding of damage micro-mechanisms and hydrogen diffusion within the metal is needed. Local concentrations depend on transport phenomena…
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps $\delta =$ 0.25, 0.50, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but…