Related papers: Multi-sphere shape generator for DEM simulations o…
A variety of problems in device and materials design require the rapid forward modeling of Maxwell's equations in complex micro-structured materials. By combining high-order accurate integral equation methods with classical multiple…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
All simulation approaches eventually face limits in computational scalability when applied to large spatiotemporal domains. This challenge becomes especially apparent in molecular-level particle simulations, where high spatial and temporal…
A substantial number of algorithms exists for the simulation of moving particles suspended in fluids. However, finding the best method to address a particular physical problem is often highly non-trivial and depends on the properties of the…
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…
The most efficient way to pack equally sized spheres isotropically in 3D is known as the random close packed state, which provides a starting point for many approximations in physics and engineering. However, the particle size distribution…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
A theoretical approach is proposed to calculate an effective dielectric constant of a matrix disperse system (MDS) of metallic particles (spheres) randomly distributed and embedded in a uniform dielectric medium. Deviations from the…
We discuss the use of the Discrete Element Method (DEM) to simulate the dynamics of granular systems made up of elements with nontrivial geometries. The DEM simulator is GPU accelerated and can handle elements whose shape is defined as the…
Many remarkably robust, rapid and spontaneous self-assembly phenomena in nature can be modeled geometrically starting from a collection of rigid bunches of spheres. This paper highlights the role of symmetry in sphere-based assembly…
As details are missing in most representations of structures, the lack of controllability to more information is one of the major weaknesses in structure-based controllable point cloud generation. It is observable that definitions of…
Deep learning based 3D shape generation methods generally utilize latent features extracted from color images to encode the semantics of objects and guide the shape generation process. These color image semantics only implicitly encode 3D…
Today's deep high resolution multiwavelength surveys contain a wealth of information about galaxies at different epochs. To fully exploit this information, it is useful to be able to produce highly realistic simulations to compare with the…
We consider multiscale stochastic systems that are partially observed at discrete points of the slow time scale. We introduce a particle filter that takes advantage of the multiscale structure of the system to efficiently approximate the…
We present here the MsSpec Dielectric Function module (MsSpec-DFM), which generates dielectric functions in an electron gas or a liquid, either isolated or embedded into an environment. In addition to standard models such as the plasmon…
In this paper we study the shape characteristics of star-like polymers in various solvent quality using a mesoscopic level of modeling. The dissipative particle dynamics simulations are performed for the homogeneous and four different…
In order to define the process of restrosynthesis of a new organic molecule, it is often necessary to be able to draw inspiration from that of a molecule similar to the target one of which we know such a process. To compute such a…
A reliable and user-friendly characterisation of nano-objects in a target material is presented here in the form of a software data analysis package for interpreting small-angle X-ray scattering (SAXS) patterns. When provided with data on…
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere fluid at a planar…