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8 papers · 1 filter
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina
Loïc Dumortier, Céline Chizallet, Benoit Creton +2
ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are no…
PTFlash : A deep learning framework for isothermal two-phase equilibrium calculations
Jingang Qu, Thibault Faney, Jean-Charles de Hemptinne +2
Phase equilibrium calculations are an essential part of numerical simulations of multi-component multi-phase flow in porous media, accounting for the largest share of the computati…
Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: a first-principles study
Pierre-Yves Prodhomme, Pascal Raybaud, Hervé Toulhoat
We present the results of DFT calculations of free energy profiles along the reaction pathways starting from 50% coverage of MoS2 M-edge and 100% coverage of S-edge by sulfur, and…
A complex chemical kinetic mechanism for the oxidation of gasoline surrogate fuels: n heptane, iso octane and toluene - Mechanism development and validation
A. Pires Da Cruz, C. Pera, Jörg Anderlohr +2
The development and validation against experimental results of a new gasoline surrogate complex kinetic mechanism is presented in this paper. The surrogate fuel is a ternary mixtur…
Modeling of NO sensitization of IC engines surrogate fuels auto-ignition and combustion
Jörg Anderlohr, A. Pires Da Cruz, Roda Bounaceur +1
This paper presents a new chemical kinetic model developed for the simulation of auto-ignition and combustion of engine surrogate fuel mixtures sensitized by the presence of NOx. T…
Modeling of autoignition and NO sensitization for the oxidation of IC engine surrogate fuels
Jörg Anderlohr, Roda Bounaceur, A. Pires Da Cruz +1
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 we…