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Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
This paper introduces a novel multi-species Enskog-Vlasov solver. It is used to determine evaporation coefficients of fluids under high-pressure conditions, a critical factor for efficient fuel mixing in internal combustion engines. The…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
An extension to the classical FPV model is developed for transcritical real-fluid combustion simulations in the context of finite volume, fully compressible, explicit solvers. A double-flux model is developed for transcritical flows to…
Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
Modeling transition-continuum hypersonic flows poses significant challenges due to thermodynamic nonequilibrium and the associated breakdown of the continuum assumption. Standard continuum models such as the Navier-Stokes equations are…
We present a pipeline to study the device performance of organic solar cells in silico. We introduce a mathematical model that includes the dynamics of excitons as well as their dissociation at bulk heterojunctions within the nanomorphology…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
The results of computing experiments are presented for the steam and gas stream motion in converging-diverging flow element called Laval nozzle and applied in steam and gas turbines. In beginning the experiments had carried out for Laval…
Plasma chemistry of main air components is implemented in a hybrid 2D axisymmetric simulation code to assess the air-breathing concept in an electrodeless plasma thruster. Relevant electron-heavy species collisions for diatomic molecules…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
Ionic wind devices or electrostatic fluid accelerators are becoming of increasing interest as tools for thermal management, in particular for semiconductor devices. In this work, we present a numerical model for predicting the performance…
This work presents a novel framework for numerically simulating the depressurization of tanks and pipelines containing carbon dioxide (CO2). The framework focuses on efficient solution strategies for the coupled system of fluid flow…