Related papers: Estimation of a Gas Diffusion Coefficient by Fitti…
The existing kinetic theory of gases is based on an analytical approach that becomes intractable for all but the simplest molecules. Here we propose a simple numerical scheme to compute the transport properties of molecular gases in the…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
In this work we investigate the numerical identification of the diffusion coefficient in elliptic and parabolic problems using neural networks. The numerical scheme is based on the standard output least-squares formulation where the…
We determine the liquid-solid phase diagram for carbon-oxygen and oxygen-selenium plasma mixtures using two-phase MD simulations. We identified liquid, solid, and interface regions using a bond angle metric. To study finite size effects, we…
Ionization electron diffusion in Liquid Argon Time Projection Chambers (LArTPCs) has typically been considered at the detector design stage, but little attention has been given to its effects on calibration and particle identification. We…
The diffusion of a Janus rod-shaped nanoparticle in a dense Lennard-Jones fluid is studied using molecular dynamics (MD) simulations. The Janus particle is modeled as a rigid cylinder whose atoms on each half-side have different interaction…
Energy carrier transport and recombination in emerging semiconductors can be directly monitored with optical microscopy, leading to the measurement of the diffusion coefficient (D), a critical property for design of efficient optoelectronic…
Ultra-lean premixed hydrogen combustion is a possible solution to decarbonize industry, while limiting flame temperatures and thus nitrous oxide emissions. These lean hydrogen/air flames experience strong preferential diffusion effects,…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Fuel-flexible, low-carbon combustion systems need to accommodate methane/hydrogen mixtures with air and exhaust-gas dilution. To develop these, we require accurate and efficient correlations for laminar flame speed (LFS). In this work, we…
The mass flux of a low-density granular binary mixture obtained previously by solving the Boltzmann equation by means of the Chapman-Enskog method is considered further. As in the elastic case, the associated transport coefficients $D$,…
This work investigates the effects of the choice of momentum diffusion operator on the evolution of multiphase fluid systems resolved with Meshless Lagrangian Methods (MLM). Specifically, the effects of a non-zero viscosity gradient at…
This paper explores the mathematical formulations of Fick and Maxwell-Stefan diffusion in the context of polymer electrolyte membrane fuel cell cathode gas diffusion layers. Formulations of diffusion combined with mass-averaged Darcy flow…
The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The potential models atomistic attraction and repulsion with century old prescribed…
We model the evolution of the concentration field of macromolecules in a symmetric field-flow fractionation (FFF) channel by a one-dimensional advection-diffusion equation. The coefficients are precisely determined from the fluid dynamics.…
In the current work we propose a theory for an additional mass diffusion effect in the conventional gas dynamics equations. We find that this effect appears as a homogenization time limit correction, when the deterministic interaction…
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,…
Turbulence and magnetic fields are components of the interstellar medium and are interconnected through plasma processes. In particular, the magnetic flux transport in the presence of magneto-hydrodynamic (MHD) turbulence is an essential…
Convection-diffusion equations arise in a variety of applications such as particle transport, electromagnetics, and magnetohydrodynamics. Simulation of the convection-dominated regime for these problems, even with high-fidelity techniques,…