相关论文: Neighbor List Collision-Driven Molecular Dynamics …
Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…
In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…
We present application of a highly-scalable overlapping grid-based nonconforming Schwarz-spectral element method (Schwarz-SEM) to study the dynamics of rotating ellipsoidal particles. The current study is one of the first to explore the…
When classical particle filtering algorithms are used for maximum likelihood parameter estimation in nonlinear state-space models, a key challenge is that estimates of the likelihood function and its derivatives are inherently noisy. The…
This work presents an efficient algorithm for generating statistically representative microstructures of particulate composites in periodic representative volume elements. The Swelling and Random Migration (SRM) algorithm combines…
Numerous algorithms and parallelisations have been developed for short-range particle simulations; however, none are optimally performant for all scenarios. Such a concept led to the prior development of the particle simulation library…
This work presents a hybrid modeling approach to data-driven learning and representation of unknown physical processes and closure parameterizations. These hybrid models are suitable for situations where the mechanistic description of…
This review article revisits and outlines the perfectly matched layer (PML) method and its various formulations developed over the past 25 years for the numerical modeling and simulation of wave propagation in unbounded media. Based on the…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
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…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
The early stage of a heavy ion collision is governed by local non-equilibrium momentum distributions which have been approximated by colliding nuclear matter configurations, i.e. by two Lorentz elongated Fermi ellipsoids. This approach has…
We train a machine learning algorithm to learn cosmological structure formation from N-body simulations. The algorithm infers the relationship between the initial conditions and the final dark matter haloes, without the need to introduce…
Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art…
The dynamics of dissipative soft-sphere gases obeys Newton's equation of motion which are commonly solved numerically by (force-based) Molecular Dynamics schemes. With the assumption of instantaneous, pairwise collisions, the simulation can…
Continuing on recent computational and experimental work on jammed packings of hard ellipsoids [Donev et al., Science, vol. 303, 990-993] we consider jamming in packings of smooth strictly convex nonspherical hard particles. We explain why…
The main goal of this paper is to set up a numerical laboratory for the study of the slow evolution of the density and of the pressure tensor profiles of an otherwise collisionless stellar system, as a result of the interactions with a…
An improved implementation of an N-body code for simulating collisionless cosmological dynamics is presented. TPM (Tree-Particle-Mesh) combines the PM method on large scales with a tree code to handle particle-particle interactions at small…
The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…