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We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
The accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the governing equations simultaneously, have…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
The high thermal efficiency and reliability of the compression-ignition engine makes it the first choice for many applications. For this to continue, a reduction of the pollutant emissions is needed. One solution is the use of machine…
By direct hydrodynamic simulation, using the Piecewise Parabolic Method (PPM) code PROMETHEUS, we study the properties of a convective oxygen burning shell in a SN 1987A progenitor star prior to collapse. The convection is too heterogeneous…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
We present hydrodynamic simulations of high-velocity clouds (HVCs) traveling through the hot, tenuous medium in the Galactic halo. A suite of models was created using the FLASH hydrodynamics code, sampling various cloud sizes, densities,…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
This work presents a unified fluid modeling framework for reacting flows coupled with nonthermal plasmas (NTPs). Building upon the gas-plasma kinetics solver, ChemPlasKin, and the CFD library, OpenFOAM, the integrated solver, reactPlasFOAM,…
In this paper, we propose a novel approximation strategy for time-dependent hyperbolic systems of conservation laws for the Euler system of gas dynamics that aims to represent the dynamics of strong interacting discontinuities. The goal of…
High-pressure combustion is central to modern propulsion and power-generation systems, where operating pressures often exceed the critical point of working fluids, resulting in pronounced real-fluid effects that fundamentally alter…
To reduce computation times of simulations involving gas fueled internal combustion engines (ICEs), a model is developed that determines non-ideal nozzle exit conditions to spare expensive simulations of internal injector flows. The model,…
The generation of plasma from hypervelocity impacts is an active research topic due to its important science and engineering ramifications in various applications. Previous studies have mainly focused on the ionization of the solid…
Modern observations of the interstellar medium (ISM) in galaxies detect a variety of atomic and molecular species. The goal is to connect these observations to the astrochemical properties of the ISM. 3D hydro-chemical simulations attempt…
The theory of inertial manifolds (IM) is used to develop reduced-order models of turbulent combustion. In this approach, the dynamics of the system are tracked in a low-dimensional manifold determined in-situ without invoking laminar flame…
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we…