Related papers: Molecular Dynamics Study of a Thermal Expansion Co…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate.…
The newly proposed microstructural constitutive model for polycrystal viscoplasticity in cold and warm regimes (Motaman and Prahl, 2019), is implemented as a microstructural solver via user-defined material subroutine in a finite element…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600 eV and densities between 10^{20}/cc to 10^{24}/cc. Careful…
We present two examples of how single-molecule experimental techniques applied to biological systems can give insight into problems within the scope of equilibrium and nonequilibrium mesoscopic thermodynamics. The first example is the…
In the theoretical development of normal grain growth, the roles of "drift" (curvature effect) and "diffusion" (stochastic effect) have been an open question for many years. By coupling contributions of microstructure entropy and grain…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We have used the free expansion of ultracold neutral plasmas as a time-resolved probe of electron temperature. A combination of experimental measurements of the ion expansion velocity and numerical simulations characterize the crossover…
We present the results of a theoretical investigation of the linear thermal expansion coefficients (TECs) of BeF$_2$, within a direct Gruneisen formalism where symmetry-preserving deformations are employed. The required physical quantities…
We study a charged Brownian gas with a non uniform bath temperature, and present a thermohydrodynamical picture. Expansion on the collision time probes the validity of the local equilibrium approach and the relevant thermodynamical…
We consider a stochastic heat conduction model for solids composed by N interacting atoms. The system is in contact with two heat baths at different temperature $T_\ell$ and $T_r$. The bulk dynamics conserve two quantities: the energy and…
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…
(Abridged) We discuss the nonlinear development of the isobaric mode of thermal instability (TI) in the context of the atomic interstellar medium (ISM), in order to assess the ability of TI to establish a well-segregated multi-phase…
The effect of finite temperature $T$ and finite strain rate $\dot\gamma$ on the statistical physics of plastic deformations in amorphous solids made of $N$ particles is investigated. We recognize three regimes of temperature where the…
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding…
We argue that macroscopic electrodynamics is unsuited to describe the process of radiative thermalization between a levitated nanoparticle in high vacuum and the thermal electromagnetic field. Based on physical arguments, we propose a model…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
Thermal convection is observed in molecular dynamic simulation of a fluidized granular system of nearly elastic hard disks moving under gravity, inside a rectangular box. Boundaries introduce no shearing or time dependence, but the energy…
The packing of elastic sheets is investigated in a quasi two-dimensional experimental setup: a sheet is pulled through a rigid hole acting as a container, so that its configuration is mostly prescribed by the cross-section of the sheet in…