相关论文: Evolutionary strategy for inverse charge measureme…

Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…

We study the trajectories of a single colloidal particle as it hops between two energy wells A and B, which are sculpted using adjacent optical traps by controlling their respective power levels and separation. Whereas the dynamical…

We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…

We study segregation of a binary mixture of similarly charged particles under shear using particle-based simulations. We simulate particle dynamics using a discrete-element model including electrostatic interactions and find that particles…

Diffusion of colloidal particles in a complex environment such as polymer networks or biological cells is a topic of high complexity with significant biological and medical relevance. In such situations, the interaction between the…

We present and study a Particle method for the stationary solutions of a class of transport equations. This method is inspired by non-stationary Particle methods, the time variable being replaced by one spatial variable. Particles…

The dynamical properties and diffusive behavior of a collection of mutually interacting particles are numerically investigated for two types of long-range interparticle interactions: Coulomb-electrostatic and dipole-electrodynamic. It is…

Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in…

Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…

Circular Dyson Brownian motion describes the Brownian dynamics of particles on a circle (periodic boundary conditions), interacting through a logarithmic, long-range two-body potential. Within the log-gas picture of random matrix theory, it…

A multiple-image method is developed to accurately calculate the electrostatic interaction between neutral dielectric particles and a uniformly charged dielectric substrate. The difference in dielectric constants between the particle and…

We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…

We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…

Stochastic motion of particles in a highly unstable potential generates a number of diverging trajectories leading to undefined statistical moments of the particle position. This makes experiments challenging and breaks down a standard…

Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis…

Studies on nanoscale materials merit careful development of an electrostatics model concerning discrete point charges within dielectrics. The discrete charge dielectric model treats three unique interaction types derived from an external…

This study explores the applicability of a graph-based interaction-aware trajectory prediction model, originally developed for the transportation domain, to forecast particle trajectories in three-dimensional discrete element simulations.…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…