相关论文: Microscopic modeling of gas-surface scattering. I.…
In this paper we develop an encounter-based model of a run-and-tumble particle (RTP) confined to a finite interval $[0,L]$ with partially absorbing, sticky boundaries at both ends. We assume that the particle switches between two constant…
The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
Many chemical reactions and molecular processes occur on timescales that are significantly longer than those accessible by direct simulation. One successful approach to estimating dynamical statistics for such processes is to use many short…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
Rate equation models are extensively used to describe the many-body states of laser driven atomic gases. We show that the properties of the rate equation model used to describe nonlinear optical effects arising in interacting Rydberg gases…
The stochastic differential and integral equations describing the system of particles weakly interacting among themselves which are absorbed and scattered by particles of a medium are considered. The time-dependent transport equation with…
Two-dimensional, meso-resolved numerical simulations are performed to investigate the complete shock-to-detonation transition (SDT) process in a mixture of liquid nitromethane (NM) and air-filled, circular cavities. The shock-induced…
This work is concerned with the numerical simulation of plasma arc interaction with aerospace substrates under conditions akin to lightning strike and in particular with the accurate calculation of radiative heat losses. These are important…
We study semi-infinite particle systems on the one-dimensional integer lattice, where each particle performs a continuous-time nearest-neighbour random walk, with jump rates intrinsic to each particle, subject to an exclusion interaction…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
We use a density matrix formalism to study the equilibrium phases and non-equilibrium dynamics of a system of dissipative Rydberg atoms in an optical lattice within mean-field theory. We provide equations for the fixed points of the density…
Configuration transitions of individual molecules and atoms on surfaces are traditionally described with energy barriers and attempt rates using an Arrhenius law. This approach yields consistent energy barrier values, but also attempt rates…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
van Hove's theory of scattering of probe particles by a macroscopic target is generalized so as to relate the differential cross section for atomic ejection via stimulated Raman transitions to one-particle momentum-time correlations and…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
A novel approach for deriving the equation of state for a 2D lattice gas is proposed, based on arguments similar to those used in the derivation of the Langmuir-Szyszkowski equation of state for localized adsorption. The relationship…
Thin film processing by means of sputter deposition inherently depends on the interaction of energetic particles with a target surface and the subsequent particle transport. The length and time scales of the underlying physical phenomena…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
We investigate absorption, i.e., almost sure convergence to an absorbing state, in time-varying (non-homogeneous) discrete-time Markov chains with finite state space. We consider systems that can switch among a finite set of transition…