Related papers: Molecular Dynamics Study of a Thermal Expansion Co…
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either…
The application of a temperature gradient to an extended system generates an electromotive force that induces an electric current in conductors and a macroscopic polarization in insulators. The ratio of the electromotive force to the…
We propose a systematic expansion method which is applied to freely evolving granular fluids contained in sufficiently small systems. Restricting ourselves to small systems, we show that there exists a small parameter which characterizes a…
The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
Motivated by recent experiments, the isotropic-nematic phase transition in chromonic liquid crystals is studied. As temperature decreases, nematic nuclei nucleate, grow, and coalesce, giving rise to tactoid microstructures in an isotropic…
This work proposes a new variational, thermodynamically consistent model to predict thermal electrokinetics in electric double layer capacitors (EDLCs) by using an energetic variational approach. The least action principle and maximum…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…
In this letter, we report results on the effect of temperature variations on a granular assembly through Molecular Dynamic simulations of a 2D granular column. Periodic dilation of the grains are shown to perfectly mimic such thermal…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce Thermodynamic Interpolation (TI),…
We study the effects of time-dependent substrate/film temperature in the deposition of a mesoscopically thick film using a statistical model that accounts for diffusion of adatoms without lateral neighbors whose coefficients depend on an…
The stochastic thermodynamics of systems with a few degrees of freedom has been studied extensively so far. We would like to extend the study to systems with more degrees of freedom and even further-continuous fields with infinite degrees…
In this study, variations with respect to temperature of the increments of enthalpy and Gibbs energy, arising in the dissolution of proteins in water, have been investigated by the methods of statistical thermodynamics. In this formalism,…
To study epitaxial thin-film growth, a new model is introduced and extensive kinetic Monte Carlo simulations performed for a wide range of fluxes and temperatures. Varying the deposition conditions, a rich growth diagram is found. The model…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
Thermal conductivity of hadron matter is studied using a microscopic transport model, which will be used to simulate ultra-relativistic heavy ion collisions at different energy densities, namely the Ultra-relativistic Quantum Molecular…
The microphysical, kinetic properties of astrophysical plasmas near accreting compact objects are still poorly understood. For instance, in modern general-relativistic magnetohydrodynamic simulations, the relation between the temperature of…
One of the ways natural and synthetic systems regulate temperature is via circulating fluids through vasculatures embedded within their bodies. Because of the flexibility and availability of proven fabrication techniques, vascular-based…