相关论文: Microscopic modeling of gas-surface scattering. I.…

Many driven systems alternate between bursts of activity and quiescence and can become trapped in an absorbing state, such as complete inactivity in reaction-diffusion processes or extinction in predator-prey dynamics. It is generally…

We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…

The R-matrix method is a fully-quantum time-independent scattering method, used to simulate nuclear, electron-atom, electron-ion, electron-molecule scattering and more. Here, a novel R-matrix method, RmatReact, is presented as applied to…

Non-equilibrium Markov State Modeling (MSM) has recently been proposed [Phys. Rev. E 94, 053001 (2016)] as a possible route to construct a physical theory of sliding friction from a long steady state atomistic simulation: the approach…

Mass conservation in chemical species appears in a broad class of reaction-diffusion systems (RDs) and is known to bring about coarsening of the pattern in chemical concentration. Recent theoretical studies on RDs with mass conservation…

In analogy to high-energy nuclear scattering experiments, we study a real-time scattering process between a propagating state and a dense target in $1+1$-d massive QED. In our setup, we identify three distinct regimes that qualitatively…

When a Brownian particle, initially being in the potential well, overcomes the barrier and moves to the absorptive border, it still has a chance to be scattered back to the well by thermal fluctuations. We study this phenomenon carefully…

We study the convergence rate to stationarity for a class of exchangeable partition-valued Markov chains called cut-and-paste chains. The law governing the transitions of a cut-and-paste chain are determined by products of i.i.d. stochastic…

We investigate the appearance of trapping states in pedestrian flows through bottlenecks as a result of the interplay between the geometry of the system and the microscopic stochastic dynamics. We model the flow trough a bottleneck via a…

Using Monte Carlo Simulation and fundamental measure theory we study the phase diagram of a two-dimensional lattice gas model with a nearest neighbor hard core exclusion and a next-to-nearest neighbors finite repulsive interaction. The…

We develop an analytical diffusion-equation-type approximation scheme for the one-dimensional coagulation reaction A+A->A with partial reaction probability on particle encounters which are otherwise hard-core. The new approximation…

Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…

We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…

The Metropolis Monte Carlo (MC) method is used to extract reaction kinetics from a given equilibrium distribution of states of a complex system. The approach is illustrated by the folding/unfolding reaction for two proteins - a model…

We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…

Heat conduction in one-dimensional (1D) systems is studied based on an analytical S-matrix method, which is developed in the mesoscopic electronic transport theory and molecular dynamic (MD) simulations. It is found that heat conduction in…

Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…

Metastability and long-range interactions of Mg, Ca, and Sr in the lowest-energy metastable $^3P_2$ state are investigated. The calculated lifetimes are 38 minutes for Mg*, 118 minutes for Ca*, and 17 minutes for Sr*, supporting feasibility…

In typical single-molecule force spectroscopy experiments the mechanical unfolding of molecular complexes or biomolecules is studied applying a force ramp to one end of the system while the other end is kept fixed in space. The…

The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…