相关论文: Microscopic modeling of gas-surface scattering. I.…
A quantum interatomic scattering is implemented in the direct simulation Monte Carlo (DSMC) method applied to transport phenomena in rarefied gases. In contrast to the traditional DSMC method based on the classical scattering, the proposed…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
Scattering phase shifts of a meson-meson system in staggered 3-dimensional lattice QED are computed. The main task of the simulation is to obtain a discrete set of two-body energy levels. These are extracted from a 4-point time correlation…
We present a new method that enables the identification and analysis of both transition and metastable conformational states from atomistic or coarse-grained molecular dynamics (MD) trajectories. Our algorithm is presented and studied by…
We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces, using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and…
The ability of gas-surface dynamics studies to resolve the velocity distribution of the scattered species in the 2D sacattering plane has been limited by technical capabilities and only a few different approaches have been explored in…
We analyze collisional decoherence of atoms or molecules prepared in a coherent superposition of nondegenerate internal states at ultralow temperatures and placed in an ultracold buffer gas. Our analysis is applicable for an arbitrary bath…
We argue that most commonly used models for nuclear scattering at ultra-relativistic energies do not treat energy conservation in a consistent fashion. Demanding theoretical consistency as a minimal requirement for a realistic model, we…
This paper deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
Let a lattice gas of constant density, described by the symmetric simple exclusion process, be brought in contact with a "target": a spherical absorber of radius $R$. Employing the macroscopic fluctuation theory (MFT), we evaluate the…
A knowledge of the particle escape time from the acceleration regions of many space and astrophysical sources is of critical importance in the analysis of emission signatures produced by these particles and in the determination of the…
Collisions between hot hydrogen atoms and CO$_2$ play a central role in energy transfer and atmospheric escape in CO$_2$-rich planetary atmospheres. We present quantum mechanical $j_z$-conserving coupled-states calculations of…
Atmosphere-breathing electric propulsion systems harness atmospheric particles as propellant, enabling efficient operation across diverse environmental conditions. To accurately simulate the captured gas flow through the modules,…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
We investigate by Molecular-Dynamics simulations the fast mobility - the rattling amplitude of the particles temporarily trapped by the cage of the neighbors - in mildly supercooled states of dense molecular (linear trimers) and atomic…
We explore the ground state phase diagram and nonequilibrium dynamics of genuine two-component particle-imbalanced droplets in both isotropic and anisotropic three-dimensional confinements. A gradual transition from mixed droplet-gas to gas…