相关论文: A practical coarse-grained formula for classical m…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
The Boltzmann kinetic equation for dilute granular suspensions under simple (or uniform) shear flow (USF) is considered to determine the non-Newtonian transport properties of the system. In contrast to previous attempts based on a…
We analyze the dynamics of a Brownian gas in contact with a heat bath in which large temperature fluctuations occur. There are two distinct time scales present, one describes the decay of the fluctuations in the temperature and the other…
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural…
We use molecular dynamics simulations to investigate translational and rotational diffusion in a rigid three-site model of the fragile glass former ortho-terphenyl, at 260 K < T < 346 K and ambient pressure. An Einstein formulation of…
We investigate the relation between mobility and diffusivity for Brownian particles under steady shear near the glass transition, using mode coupling approximations. For the two directions perpendicular to the shear direction, the particle…
We investigate proteins within heterogeneous cell membranes where non-equilibrium phenomena arises from spatial variations in concentration and temperature. We develop simulation methods building on non-equilibrium statistical mechanics to…
The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact results. To represent the effects of the bath, the reservoir…
It has been recognized that the turbulent cross helicity (correlation between the velocity and magnetic-field fluctuations) can play an important role in several magnetohydrodynamic (MHD) plasma phenomena such as the global magnetic-field…
Bounce-averaged theories provide a framework for simulating relatively slow processes, such as collisional transport and quasilinear diffusion, by averaging these processes over the fast periodic motions of a particle on a closed orbit.…
We present a new set of three-body interaction models based on the Bruch-McGee (BM) potential that are suitable for the study of the energy, structural and elastic properties of solid 4He at high pressure. Our ab initio three-body…
We present a concise derivation of the Boltzmann form for single-particle energy distributions in classical many-body Hamiltonian systems. The derivation relies on two physical facts: coarse-graining-scale invariance of the empirical…
Based on the in-detail tracking of the movements of atoms in a large number of molecular dynamics simulation boxes, we find that the diffusion of H and He atoms in single-crystal W is composed of non-Markovian jumps. The waiting time…
We review the theoretical aspects of determining linear rheology using passive microrheology from simulations under periodic boundary conditions (PBC). It is common to impose periodic boundary conditions when evaluating bulk properties by…
Ionic transport in conventional ionic solids is generally considered to proceed via independent diffusion events or "hops''. This assumption leads to well-known Arrhenius expressions for transport coefficients, and is equivalent to assuming…
In a companion paper, we put forth a thermodynamic model for complex formation via a chemical reaction involving multiple macromolecular species, which may subsequently undergo liquid-liquid phase separation and a further transition into a…
Jamming is a geometric phase transition occurring in dense particle systems in the absence of temperature. We use computer simulations to analyse the effect of thermal fluctuations on several signatures of the transition. We show that…
Combining analytical and numerical methods, we study within the framework of the homogeneous non-linear Boltzmann equation, a broad class of models relevant for the dynamics of dissipative fluids, including granular gases. We use the new…
We present a continuum scale particle transport model for red blood cells following collision arguments in a diffusive flux formulation. The model is implemented in FOAM, in a framework for haemodynamics simulations. Modern mechanistic…