相关论文: Simulating high-pressure surface reactions with mo…
In this manuscript, we undertake an examination of a classical plasma deployed on two finite co-planar surfaces: a circular region $\Omega_{in}$ into an annular region $\Omega_{out}$ with a gap in between. It is studied both from the point…
We present a versatile open-source pipeline for simulating inhomogeneous reaction-diffusion processes in highly resolved, image-based geometries of porous media with reactive boundaries. Resolving realistic pore-scale geometries in…
We present a High-Pressure X-ray Photoelectron Spectroscopy (HP-XPS) and first-principles kinetic Monte Carlo study addressing the nature of the active surface in CO oxidation over Pd(100). Simultaneously measuring the chemical composition…
Among various surface modification techniques, plasma can be used as a source for tailoring the surface properties of diverse materials. HDPE and fluoropolymer surfaces have been treated by the post-discharge of an atmospheric RF-plasma…
The design, implementation, and performance of a customized carbon atom beam source for the purpose of investigating solid-state reaction routes in interstellar ices in molecular clouds are discussed. The source is integrated into an…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
The structure of the Cu(110) surface is studied at high temperatures using a combination of lattice-gas Monte Carlo and molecular dynamics methods with identical many-atom interactions derived from the effective medium theory. The…
We have investigated the conditions necessary to achieve stronger Cherenkov-like instability of plasma waves leading to emission in the terahertz (THz) regime for semiconductor quantum wells (QWs). The surface response function is…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In this article we assess the 10 most…
The interaction of a shock wave with a bubble features in many engineering and emerging technological applications, and has been used widely to test new numerical methods for compressible interfacial flows. Recently, density-based…
The plasma-liquid interaction is an important issue in plasma technology. The simulation of discharge in spherical bubbles in the water that produced plasma-activated water (PAW) is investigated using finite element methods (FEM) for a…
Charged particles accelerated by electromagnetic fields emit radiation, which must, by the conservation of momentum, exert a recoil on the emitting particle. The force of this recoil, known as radiation reaction, strongly affects the…
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…
In fusion reactions, the Coulomb barrier selects particles from the high-momentum part of the distribution. Therefore, small variations of the high-momentum tail of the velocity distribution can produce strong effects on fusion rates. In…
We present the efficient and universal numerical method for simulation of interacting quantum gas kinetics on a finite momentum lattice, based on the Boltzmann equation for occupation numbers. Usually, the study of models with two-particle…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
The rapid interaction of highly energetic particle beams with matter induces dynamic responses in the impacted component. If the beam pulse is sufficiently intense, extreme conditions can be reached, such as very high pressures, changes of…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…