Related papers: Particle-Based Simulations of Electrophoretic Depo…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
A simulation model is presented, comprising elastic spheres with a short range attraction. Besides conservative forces, radial- and shear friction, and radial noise are added. The model can be used to simulate colloids, granular solids and…
A new particle-based sampling and approximate inference method, based on electrostatics and Newton mechanics principles, is introduced with theoretical ground, algorithm design and experimental validation. This method simulates an…
We consider a system of nonlinear PDEs modeling nematic electrolytes, and construct a dissipative solution with the help of its implementable, structure-inheriting space-time discretization. Computational studies are performed to study the…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
The dynamics of colloidal particles in potential energy landscapes have mainly been investigated theoretically. In contrast, here we discuss the experimental realization of potential energy landscapes with the help of light fields and the…
We present a simple and efficient method to simulate three-dimensional, complex-shaped, interacting bodies. The particle shape is represented by Minkowski operators. A time-continuous interaction between these bodies is derived using simple…
We generalize the particle-conserving dynamics method of de las Heras et al. [J. Phys. Condens. Matter: 28, 24404 (2016).] to binary mixtures and apply this to hard rods in one dimension. Considering the case of one species consisting of…
We study the dynamics of particles in a multi-component 2d Lennard-Jones (LJ) fluid in the limiting case where {\it all the particles are different} (APD). The equilibrium properties of this APD system were studied in our earlier work…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
We investigate dynamics and interactions of particles levitated and trapped by the thermophoretic force in a vacuum cell. Our analysis is based on footage taken by orthogonal cameras that are able to capture the three dimensional…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
The Standard Model (SM) is the best description of fundamental particles and their interactions we have to date. From this theory, all phenomena in the macroscopic world (except for gravity) can be explained, and it has successfully…
We present a general theoretical framework to capture light-matter interactions beyond the electric-dipole approximation (EDA), applicable to extended nano- and microscale materials interacting with spatially structured electric fields…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Recent developments in vortex particle methods for simulating three-dimensional incompressible flows are presented. A lightweight, dynamic Large-Eddy Simulation model is tested, featuring a dynamic procedure that relies solely on Lagrangian…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
We present an approach to describing fluctuational electrodynamic (FED) interactions, particularly van der Waals (vdW) interactions as well as radiative heat transfer (RHT), between material bodies of vastly different length scales,…
We apply field-particle correlations -- a technique that tracks the time-averaged velocity-space structure of the energy density transfer rate between electromagnetic fields and plasma particles -- to data drawn from a hybrid Vlasov-Maxwell…
We study the response of single nanosized spherical colloids in electrolyte solution to an alternating electric field (AC field) by computer simulations. We use a coarse-grained mesoscopic simulation approach that accounts in full for…