相关论文: Microscopic modeling of gas-surface scattering. I.…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
We derive equations for the strongly coupled system of light and dense atomic ensembles. The formalism includes an arbitrary internal level structure for the atoms and is not restricted to weak excitation of atoms by light. In the low light…
The time evolution of the thermally activated decay rates is considered. This evolution is of particular importance for the recent nanoscale experiments discussed in the literature, where the potential barrier is relatively low (or the…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
An efficient approach for the simulation of ion scattering from solids is proposed. For every encountered atom, we take multiple samples of its thermal displacements among those which result in scattering with high probability to finally…
Based on a semi-empirical generalized Anderson-Newns model we construct a pseudo-particle description for electron emission due to de-excitation of metastable molecules at surfaces. The pseudo-particle approach allows us to treat resonant…
Calculations are carried out for the scattering of heavy rare gas atoms with surfaces using a recently developed classical theory that can track particles trapped in the physisorption potential well and follow them until ultimate…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1+1 dimensions. Working in the…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
Simulations of Al thin film sputter depositions rely on accurate plasma and surface interaction models. Establishing the latter commonly requires a higher level of abstraction and means to dismiss the fundamental atomic fidelity. Previous…
First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…
A computational model study for complete frequency redistribution linear incoherent two-level atomic radiation trapping in optically dense media using the multiple scattering representation is presented. This model study discuss at length…
Improvement of numerical methods for calculating charge transport quantities of materials from the Boltzmann transport equation (BTE) is important for prediction of material properties. In particular, techniques which allow for more…
Small-angle scattering (SAS) intensities observed experimentally are often characterized by the presence of successive power-law regimes with various scattering exponents whose values vary from -4 to -1. This usually indicates multiple…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…