相关论文: An OrthoBoXY-Method for Various Alternative Box Ge…

The present study investigates the effect of temperature-induced change of phase from face centred cubic solid to liquid on the size dependence of self diffusivity of solutes through detailed molecular dynamics simulations on binary…

A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…

Cross-diffusion systems arise as hydrodynamic limits of lattice multi-species interacting particle models. The objective of this work is to provide a numerical scheme for the simulation of the cross-diffusion system identified in [J.…

We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…

In this paper, we propose a dynamically low-dimensional approximation method to solve a class of time-dependent multiscale stochastic diffusion equations. A dynamically bi-orthogonal (DyBO) method was developed to explore low-dimensional…

Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…

Accurate 3D aortic construction is crucial for clinical diagnosis, preoperative planning, and computational fluid dynamics (CFD) simulations, as it enables the estimation of critical hemodynamic parameters such as blood flow velocity,…

We introduce and validate a finite-size two-body excess entropy integral equation. By using analytical arguments and computer simulations of prototypical simple liquids, we show that the excess entropy $s_2$ exhibits a finite-size scaling…

Stochastically evolving geometric systems are studied in shape analysis and computational anatomy for modelling random evolutions of human organ shapes. The notion of geodesic paths between shapes is central to shape analysis and has a…

We present EDDY (Exact-marginal Diversification via Divergence-free dYnamics), a guidance mechanism for diffusion and flow matching models that promotes diversity among samples generated while maintaining quality. EDDY exploits symmetries…

In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the origin, the rescaling of the box by the barostat results in…

Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…

We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…

This paper presents an evolvable conditional diffusion method such that black-box, non-differentiable multi-physics models, as are common in domains like computational fluid dynamics and electromagnetics, can be effectively used for guiding…

Diffusion of self-propelled particles in the presence of randomly distributed obstacles in three dimensions is studied using molecular dynamics simulations. It is found that depending on the magnitude of the propelling force and the…

The diffusion coefficient of a circular shaped inclusion in a liquid membrane is investigated by taking into account the interaction between membranes and bulk solvents of arbitrary thickness. As illustrative examples, the diffusion…

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…

Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…

Many complex systems exhibit hydrodynamic (or macroscopic) behavior at large scales characterized by few variables such as the particle number density, temperature and pressure obeying a set of hydrodynamic (or macroscopic) equations. Does…

Numerical simulations are a highly valuable tool to evaluate the impact of the uncertainties of various modelparameters, and to optimize e.g. injection-production scenarios in the context of underground storage (of CO2typically). Finite…