Related papers: A Model for Hybrid Simulations of Molecular Dynami…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
We propose an accelerated computational fluid dynamics framework based on a hybrid Fourier Neural Operator-Lattice Boltzmann Method (FNO-LBM) for steady and unsteady weakly compressible flows. FNO-based initialization significantly…
The ability of computational fluid dynamics (CFD) models to predict flow boiling at high heat flux and high flow velocity conditions has been investigated. High heat fluxes of about 10 MW/m 2 and high flow velocities of about 10 m/s…
Hemodynamic parameters such as pressure and wall shear stress play an important role in diagnosis, prognosis, and treatment planning in cardiovascular diseases. These parameters can be accurately computed using computational fluid dynamics…
We introduce a new heterogeneous multi-scale method for the simulation of flows of non-Newtonian fluids in general geometries and present its application to paradigmatic two-dimensional flows of polymeric fluids. Our method combines…
Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant…
We describe some scaling issues that arise when using lattice Boltzmann methods to simulate binary fluid mixtures -- both in the presence and in the absence of colloidal particles. Two types of scaling problem arise: physical and…
Computational fluid dynamics (CFD) has become a cornerstone of modern water engineering, providing quantitative tools for the analysis, prediction, and management of complex hydraulic systems across a wide range of spatial and temporal…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…
Computational Fluid Dynamics (CFD) is the main approach to analyzing flow field. However, the convergence and accuracy depend largely on mathematical models of flow, numerical methods, and time consumption. Deep learning-based analysis of…
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…
A hybrid computational method coupling the lattice-Boltzmann (LB) method and a Langevin-dynamics (LD) method is developed to simulate nanoscale particle and polymer (NPP) suspensions in the presence of both thermal fluctuation and…
Computational Fluid Dynamics (CFD)-driven training combines machine learning (ML) with CFD solvers to develop physically consistent closure models with improved predictive accuracy. In the original framework, each ML-generated candidate…
Many numerical studies of blood flow impose a rigid wall assumption due to the simplicity of its implementation compared to a full coupling to a solid mechanics model. In this paper, we present a localised method for incorporating the…
The Lattice Boltzmann Method (LBM) is a computational technique of Computational Fluid Dynamics (CFD) that has gained popularity due to its high parallelism and ability to handle complex geometries with minimal effort. Although LBM…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
Data-driven methods for computer simulations are blooming in many scientific areas. The traditional approach to simulating physical behaviors relies on solving partial differential equations (PDE). Since calculating these iterative…
We develop a diffuse solid method that is versatile and accurate for modeling wetting and multiphase flows in highly complex geometries. In this scheme, we harness N + 1-component phase field models to investigate interface shapes and flow…