Related papers: Kinetic Monte Carlo simulations of the grain-surfa…
We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and…
The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…
These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
We propose a Monte Carlo sampler from the reverse diffusion process. Unlike the practice of diffusion models, where the intermediary updates -- the score functions -- are learned with a neural network, we transform the score matching…
Spin transport and spin dynamics after femtosecond laser pulse irradiation of iron (Fe) are studied using a kinetic Monte Carlo model. This model simulates spin dependent dynamics by taking into account two interaction processes during…
The internal dust extinction in spiral galaxies can affect our understanding of their structure and morphology, as well as our perception of the distant universe in the background. The intrinsic properties of the stellar and dust components…
Polarization carries information about the magnetic fields in interstellar clouds. The observations of polarized dust emission are used to study the role of magnetic fields in the evolution of molecular clouds and the initial phases of…
In the context of nonparametric Bayesian estimation a Markov chain Monte Carlo algorithm is devised and implemented to sample from the posterior distribution of the drift function of a continuously or discretely observed one-dimensional…
The observed gas-phase molecular inventory of hot cores is believed to be significantly impacted by the products of chemistry in interstellar ices. In this study, we report the construction of a full macroscopic Monte Carlo model of both…
We study the hydrodynamical behavior occurring in the turbulent interaction zone of a fast moving red supergiant star, where the circumstellar and interstellar material collide. In this wind-interstellar medium collision, the familiar bow…
Oblique, low-velocity impacts onto extraterrestrial terrain are an inevitable occurrence during space exploration. We conduct two-dimensional discrete simulations to model such impacts into a bed of triangular grains. Finite element method…
Radiative transfer describes the propagation of electromagnetic radiation through an interacting medium. This process is often simulated by the use of the Monte Carlo method, which involves the probabilistic determination and tracking of…
We simulate the sintering of particle aggregates due to surface diffusion. As a method we use Kinetic Monte-Carlo simulations in which elasticity can explicitly be taken into account. Therefore it is possible to investigate the shape…
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
A new code for evaluation of light absorption and scattering by interstellar dust grains is presented. The radiative transfer problem is solved using ray-tracing algorithm in a self-consistent and highly efficient way. The code demonstrates…
Networks of reactions on dust grain surfaces play a crucial role in the chemistry of interstellar clouds, leading to the formation of molecular hydrogen in diffuse clouds as well as various organic molecules in dense molecular clouds. Due…
The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a…
We have used the master equation approach to study a moderately complex network of diffusive reactions occurring on the surfaces of interstellar dust particles. This network is meant to apply to dense clouds in which a large portion of the…