Related papers: Mathematical Modeling and Error Estimation for the…
Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of…
We study the thermalization of a quenched disordered Bose-Hubbard model. By considering the eigenstate distribution fluctuation, we show that the thermal to many-body localized transition is always connected to a minimum of this…
Nanoporous structures including single nanopores and nanoporous membranes have been utilized as a platform to study fundamental liquid-vapor phase change heat transfer (PCHT) processes as well as a promising candidate for high flux heat…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
The dissipative nature of heat transfer relaxes thermal flows to an equilibrium state that is devoid of temperature gradients. The distance to reach an equilibrium temperature -- the thermal entrance length -- is a consequence of diffusion…
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…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We review and compare numerical methods that simultaneously control temperature while preserving the momentum, a family of particle simulation methods commonly used for the modelling of complex fluids and polymers. The class of methods…
The heat transfer model for a one-dimensional supercooled melt during the final stage of solidification is considered. The Stefan problem for the determination of the temperature distribution is solved under the condition that (i) the…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two…
Mass transport phenomenon in concrete structures is strongly coupled with their mechanical behavior. The first coupling fabric is the Biot's theory according to which fluid pressure interacts with solid stress state and volumetric…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
An accurate and comprehensive numerical solution to the parabolic free boundary problem arising from thin film flow with both velocity and temperature distribution at large Reynolds numbers is obtained using a modified Keller box method. A…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
We consider the initial boundary value problem of non-homogeneous stochastic heat equation. The derivative of the solution with respect to time receives heavy random perturbation. The space boundary is Lipschitz and we impose non-zero…
Quantum systems typically reach thermal equilibrium rather quickly when coupled to a thermal environment. The usual way of bounding the speed of this process is by estimating the spectral gap of the dissipative generator. However the gap,…
Many thermodynamic instabilities in one dimension (e.g. DNA thermal denaturation, wetting of interfaces) can be described in terms of simple models involving harmonic coupling between nearest neighbors and an asymmetric on-site potential…
We study heat exchange in temperature-biased metal-molecule-metal molecular junctions by employing the LAMMPS atomic molecular dynamics simulator. Generating the nonequilibrium steady state with Langevin thermostats at the boundaries of the…