Related papers: Unified non-equilibrium simulation methodology for…
In this work, we assess the internal dynamics of particles in liquid-solid fluidized beds using an unresolved CFD-DEM model. We use the Nearest Neighbors Method (NNM) and the mixing index based on the principal component analysis proposed…
This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
The rise of data-intensive applications exposed the limitations of conventional processor-centric von-Neumann architectures that struggle to meet the off-chip memory bandwidth demand. Therefore, recent innovations in computer architecture…
Despite rapid improvements in the performance of central processing unit (CPU), the calculation cost of simulating chemically reacting flow using CFD remains infeasible in many cases. The application of the convolutional neural networks…
Simulation of fluid flow in porous media has many applications, from the micro-scale (cell membranes, filters, rocks) to macro-scale (groundwater, hydrocarbon reservoirs, and geothermal) and beyond. Direct simulation of flow in porous media…
A model system is proposed to investigate the chemical equilibrium and mechanical stability of biological spherical-like nanoshells in contact with an aqueous solution with added dissociated electrolyte of a given concentration. The ionic…
In recent years, convolutional neural networks (CNNs) have experienced an increasing interest in their ability to perform a fast approximation of effective hydrodynamic parameters in porous media research and applications. This paper…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
We report measurements of vibrational mode shapes of mechanical resonators made from ultrathin carbon nanomembranes (CNMs) with a thickness of approximately 1 nm. CNMs are prepared from electron irradiation induced cross-linking of aromatic…
DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…
Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water, nonpolar argon and methane, and mixtures of water and methane confined by single - walled carbon nanotubes (SWCNTs) with different rectangular cross…
A cryogenic apparatus is described that enables a new experiment, nEDM@SNS, with a major improvement in sensitivity compared to the existing limit in the search for a neutron Electric Dipole Moment (EDM). It uses superfluid $^4$He to…
In a theoretical study of gas adsorption on carbon nanotubes (CNT) nonequilibrium processes of ionization, polarization, surface diffusion and desorption of atoms are considered self-consistently. The approach is based on Zubarev's method…
We present a novel reduced-order fluid simulation technique leveraging Dynamic Mode Decomposition (DMD) to achieve fast, memory-efficient, and user-controllable subspace simulation. We demonstrate that our approach combines the strengths of…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Current theories of diffusiophoresis in porous media are limited to a porous medium saturated with a valence symmetric electrolyte. A predictive model for diffusiophoresis in porous media saturated with a valence asymmetric electrolyte, or…