相关论文: Kinetic modelling and molecular dynamics simulatio…

Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…

There are many astrophysical and laboratory scenarios where kinetic effects play an important role. These range from astrophysical shocks and plasma shell collisions, to high intensity laser-plasma interactions, with applications to fast…

The kinetic description of relativistic plasmas in the presence of time-varying and spatially non-uniform electromagnetic fields is a fundamental theoretical issue both in astrophysics and plasma physics. This refers, in particular, to the…

While boundary plasmas in present-day tokamaks generally fall in a fluid regime, neutral species near the boundary often require kinetic models due to long mean-free-paths compared to characteristic spatial scales in the region. Monte-Carlo…

Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…

In the present contribution, we derive from kinetic theory a unified fluid model for multicomponent plasmas by accounting for the electromagnetic field influence. We deal with a possible thermal nonequilibrium of the translational energy of…

We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…

We consider a kinetic equation describing evolution of a particle distribution function in a system with nonlinear wave-particle interactions (trappings into a resonance and nonlinear scatterings). We study properties of its solutions and…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

We study the expansion of a strongly coupled, non-neutral, and cylindrically arranged ion plasma into the vacuum. The plasma is made from cold rubidium atoms in a magneto-optical trap (MOT) and is formed via ultraviolet photoionization.…

We consider the relativistic ion-acoustic mode in a plasma composed by cold ions and an ultra-degenerate electron gas, described the relativistic Vlasov-Poisson system. A critical examination of popular fluid models for relativistic…

Electron heating in an ultracold neutral plasma is modeled using classical molecular dynamics simulations in the presence of an externally applied magnetic field. A sufficiently strong magnetic field is found to reduce disorder induced…

Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…

An argon-xenon (Ar/Xe) plasma is used as a model system for complex plasmas. Based on this system, symmetric low-pressure capacitively coupled radio-frequency discharges are examined utilizing Particle-In-Cell/Monte Carlo Collisions…

This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrating Kramers' theory with Bell's equation,…

Kinetic equations are analyzed for thermal degradation of polymers. The governing relations are based on the fragmentation-annihilation concept. Explicit solutions to these equations are derived in two particular cases of interest. For…

By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…

A unified numerically solvable framework for dispersion relations with arbitrary number of species drifting at arbitrary directions and with Krook collision is derived for linear uniform/homogenous kinetic plasma, which largely extended the…

We present a realistic molecular-dynamics treatment of laser-cooled ions in radiofrequency ion traps which avoids previously made simplifications such as modeling laser cooling as a friction force and combining individual heating mechanisms…

We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…