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VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…
The injection of transverse jets into supersonic compressible crossflows represents a fundamental configuration relevant to a spectrum of high-speed applications. The intricate interactions arising between the crossflow and the injected jet…
Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing best-performing graph neural network…
This work deals with the modeling of plasmas, which are charged-particle fluids. Thanks to machine leaning, we construct a closure for the one-dimensional Euler-Poisson system valid for a wide range of collision regimes. This closure, based…
A double-distribution-function based lattice Boltzmann method (DDF-LBM) is proposed for the simulation of polyatomic gases in the supersonic regime. The model relies on an extended equilibrium state that is constructed to reproduce the…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
Current mathematical frameworks for predicting the flux state and macromolecular composition of the cell do not rely on thermodynamic constraints to determine the spontaneous direction of reactions. These predictions may be biologically…
Air entrapment during mold filling critically affects porosity and overall casting quality in High Pressure Die Casting. This study assesses the feasibility of applying the vof method within OpenFOAM to simulate compressible, turbulent mold…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
Control of non-condensing non-ideal-gas power cycles is challenging because their output power dynamics depend on complex system interactions, non-ideal-gas effects complicate turbomachinery behavior, and state constraints must be…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
A hybrid lattice Boltzmann/finite-difference solver for low Mach thermo-compressible flows developed in earlier works is extended to more realistic and challenging configurations involving turbulence and complex geometries in the present…
This paper presents the design, construction and commissioning of a pneumatic system for pressure probe measurements in flows of organic vapors in non-ideal conditions, close to the liquid-vapor saturation curve and the critical point where…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
We investigate a method to construct parametrized progenitor models for core-collapse supernova simulations. Different from all modern core-collapse supernova studies, which rely on progenitor models from stellar evolution calculations, we…
In recent years, extracellular vesicles such have become promising carriers as the next-generation drug delivery platforms. Effective loading of exogenous cargos without compromising the extracellular vesicle membrane is a major challenge.…
Transient gas network simulations can significantly assist in design and operational aspects of gas networks. Models used in these simulations require a detailed framework integrating various models of the network constituents - pipes and…
Isothermal rebreathing has been proposed as an experimental technique for estimating the alveolar levels of hydrophilic volatile organic compounds (VOCs) in exhaled breath. Using the prototypic test compound acetone we demonstrate that the…
Models for prediction of drag forces within a particle cloud following shock-acceleration are evaluated with the aid of results from particle-resolved simulations in order to quantify how much the disturbances introduced by the proximity 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…