Related papers: Molecular dynamics simulations of complex shaped p…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
A stationary Boolean model is the union set of random compact particles which are attached to the points of a stationary Poisson point process. For a stationary Boolean model with convex grains we consider a recently developed collection of…
In particle-in-cell simulations, excessive or even unfeasible computational demands can be caused by the growth of the number of particles in the course of prolific ionization or cascaded pair production due to the effects of quantum…
This paper overviews work on the use of simple chemical reactions to calculate Voronoi diagrams and undertake other related geometric calculations. This work highlights that this type of specialised chemical processor is a model example of…
The processes of simultaneous coagulation and Ostwald ripening of particles in the concluding stage of phase transformation are considered. We solve the integro-differential system of Smoluchowski-type kinetic and mass balance equations…
We introduce a `virtual-move' Monte Carlo (VMMC) algorithm for systems of pairwise-interacting particles. This algorithm facilitates the simulation of particles possessing attractions of short range and arbitrary strength and geometry, an…
We introduce surface Minkowski tensors to characterize rotational symmetries of shapes embedded in curved surfaces. The definition is based on a modified vector transport of the shapes boundary co-normal into a reference point which…
Molecules have various computational representations, including numerical descriptors, strings, graphs, point clouds, and surfaces. Each representation method enables the application of various machine learning methodologies from linear…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Point-particle dynamics is reformulated as a field theory. This is achieved by using the unfolded dynamics approach that makes it possible to give dynamical interpretation to the concept of physical dimension which is 1 for a point particle…
This article proposes a new way to construct computationally efficient `wrappers' around fine scale, microscopic, detailed descriptions of dynamical systems, such as molecular dynamics, to make predictions at the macroscale `continuum'…
Molecular Dynamics (MD) simulations are vital for exploring complex systems in computational physics and chemistry. While machine learning methods dramatically reduce computational costs relative to ab initio methods, their accuracy in…
An image dataset of 10 different size molecules, where each molecule has 2,000 structural variants, is generated from the 2D cross-sectional projection of Molecular Dynamics trajectories. The purpose of this dataset is to provide a…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…
In many natural and industrial applications, turbulent flows encompass some form of dispersed particles. Although this type of multiphase turbulent flow is omnipresent, its numerical modeling has proven to be a remarkably challenging…
Modeling of aggregation processes in space-inhomogeneous systems is extremely numerically challenging since complicated aggregation equations -- Smoluchowski equations are to be solved at each space point along with the computation of…
The computer revolution has been driven by a sustained increase of computational speed of approximately one order of magnitude (a factor of ten) every five years since about 1950. In natural sciences this has led to a continuous increase of…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
High power lasers are used for a variety of manufacturing processes on time and length scales that cover many orders of magnitude and on different materials. The variety of processes achievable through laser-material interaction results…
Molecular dynamics has been widely used to numerically solve equation of motion of classical many-particle system. It can be used to simulate many systems including biophysics, whose complexity level is determined by the involved elements.…