Related papers: A Reverse Non-Equilibrium Molecular Dynamics (RNEM…

The dynamics of dissipative soft-sphere gases obeys Newton's equation of motion which are commonly solved numerically by (force-based) Molecular Dynamics schemes. With the assumption of instantaneous, pairwise collisions, the simulation can…

Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…

We present a simulation scheme for discrete-velocity gases based on {\em local thermodynamic equilibrium}. Exploiting the kinetic nature of discrete-velocity gases, in that context, results in a natural splitting of fluxes, and the…

Energy transfer among various spectral components of fluctuating physical parameters in plasma occurs due to the nonlinear interactions, but these effects are typically not captured by the traditional linear spectral methods. Plasma density…

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…

We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates…

Modelling sediment transport is still a challenging problem and is of major importance for the study of particulate geophysical flows. In this work, the modelling of sediment transport in the collisional regime is investigated with a focus…

The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that…

Heterogeneous diffusion processes occur in many different fields such as transport in living cells or diffusion in porous media. A characterization of the transport parameters of such processes can be achieved by ensemble-based methods,…

Multi-color Stochastic Rotation Dynamics (SRDmc) has been introduced by Inoue et al. as a particle based simulation method to study the flow of emulsion droplets in non-wetting microchannels. In this work, we extend the multi-color method…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

The sedimentation process of granular materials exists ubiquitously in nature and many fields which involve the solid-liquid separation. This paper employs the coupled computational fluid dynamics and discrete element method (CFD-DEM) to…

In this paper, a unified gas-kinetic scheme (UGKS) with simplified multi-scale numerical flux is proposed for the thermodynamic non-equilibrium flow simulation involving the excitation of molecular vibrational degrees of freedom in all flow…

Sediment transport over an erodible sediment bed is studied by particle resolved simulations with a hybrid parallel approach. To overcome the challenges of load imbalance in the traditional domain decomposition method when encountering…

This paper presents a new code for performing multidimensional radiation hydrodynamic (RHD) simulations on parallel computers involving anisotropic radiation fields and nonequilibrium effects. The radiation evolution modules described here…

A kinetic model for granular mixtures is considered to study three different non-equilibrium situations. The model is based on the equivalence between a gas of elastic hard spheres subjected to a drag force proportional to the particle…

Fluid thermodynamics underpins atmospheric dynamics, climate science, industrial applications, and energy systems. However, direct numerical simulations (DNS) of such systems can be computationally prohibitive. To address this, we present a…

Recent experiments in hybrid-quantum systems facilitate the potential realization of one of the most fundamental interacting Hamiltonian-Reservoir system, namely, the single-site Bose-Hubbard model coupled to two reservoirs at different…

We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…