相关论文: Performance Analysis of Novel Propellant Oxidizers…

We present an AI-driven approach to discover compounds with optimal properties for CO2 capture from flue gas-refinery emissions' primary source. Focusing on ionic liquids (ILs) as alternatives to traditional amine-based solvents, we…

In this paper, we present a methodology to achieve high-fidelity simulations of chemically reacting hypersonic flows and demonstrate our numerical solver's capabilities on a selection of configurations. The numerical tools are developed…

Absorption line studies are essential to understanding the origin, nature, and impact of starburst-driven galactic outflows. Such studies have revealed a multiphase medium with a number of poorly-understood features leading to a need to…

A computational model is developed to assist the design of the first hybrid rocket engine of the McGill Rocket Team, using liquid nitrous oxide as an oxidizer and solid paraffin wax as a fuel. The model is developed in three phases: In the…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

A conservative finite-volume framework, based on a collocated variable arrangement, for the simulation of flows at all speeds, applicable to incompressible, ideal-gas and real-gas fluids is proposed in conjunction with a fully-coupled…

We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…

We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…

Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…

We derive and justify a new effective model for a compressible viscous liquid-vapor flow on a spray-like scale, i.e., for settings with a large number of phase boundaries. As a model on the detailed scale, we start from a parabolic…

We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations…

The present paper deals with the numerical study of high pressure LOx/H2 or LOx/hydrocarbon combustion for propulsion systems. The present research effort is driven by the continued interest in achieving low cost, reliable access to space…

The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…

We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…

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…

We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…

Modeling and simulation of fluid-structure interactions are crucial to the success of aerospace engineering. This work addresses a novel hybrid algorithm that models the close coupling between compressible flows and deformable materials…

We present an analytical emission model that accurately predicts the properties of effusive sources formed by long collimation tubes. By construction, it captures the full range of molecular flow, from the transparent flux regime, which…

We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…