Related papers: Exploring Solute-Defect Interactions in Nanosized …
Dynamic Mode Decomposition (DMD) is a data-driven modal decomposition technique that extracts coherent spatio-temporal structures from high-dimensional time-series data. By decomposing the dynamics into a set of modes, each associated with…
Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling…
To address the computational and storage challenges posed by large-scale datasets in deep learning, dataset distillation has been proposed to synthesize a compact dataset that replaces the original while maintaining comparable model…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
Experiments on fluid systems in micro-/nano-scale solid conveyors have shown a violation of the no-slip assumption that have been adopted by the classical fluid mechanics. To correct this mechanics for the fluid slip, various approaches…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
We present a parallel time-stepping method for fluid-structure interactions. The interaction between the incompressible Navier-Stokes equations and a hyperelastic solid is formulated in a fully monolithic framework. Discretization in space…
A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based…
This study combines broadband dielectric spectroscopy (BDS) experiments with molecular dynamics (MD) simulations to investigate the influence of nanoparticle (NP) inclusions on pretransitional phenomena in a liquid crystal (LC) host. We…
We present a hybrid numerical method to introduce hydrodynamics in dynamic self-consistent field (SCF) studies of inhomogeneous polymer systems. It solves a set of coupled dynamical equations: The Navier-Stokes equations for the fluid flow,…
Two data-driven modal analysis approaches, proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD), are applied to analyze the unsteady flow obtained by solving the Reynolds-averaged Navier-Stokes (RANS) equations in a…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
Dissipative particle dynamics (DPD) belongs to a class of models and computational algorithms developed to address mesoscale problems in complex fluids and soft matter in general. It is based on the notion of particles that represent…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…
Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive…
Spiral waves are ubiquitous spatiotemporal patterns that occur in various excitable systems. In cardiac tissue, the formation of these spiral waves is associated with life-threatening arrhythmias, and, therefore, it is important to study…
Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…
The physics of dynamic friction on water molecule contaminated surfaces is still poorly understood. In line with the growing interest in hydrophobic contact for industrial applications, this paper focuses on friction mechanisms in such…