Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics
Sign Up to like & getrecommendations! Published in 2018 at "Fuel"
DOI: 10.1016/j.fuel.2018.06.133
Abstract: Abstract This paper presents ReaxFF molecular dynamics simulations of pyrolysis and oxidation processes at 500–2500 K and 1000–2800 K performed using the GPU-enabled ReaxFF MD code of GMD-Reax and reaction analysis code of VARxMD. The simulation results… read more here.
Keywords: pyrolysis oxidation; reaxff molecular; oxidation; molecular dynamics ... See more keywords
ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Analytical and Applied Pyrolysis"
DOI: 10.1016/j.jaap.2019.05.009
Abstract: Abstract Thermal fragmentation of carbonyl compounds is important in bio-oil pyrolysis and combustion. This paper presents pyrolysis simulations of cyclohexanone with ReaxFF-MD. Annealing simulations were performed using LAMMPS and reactions analyses were carried out by… read more here.
Keywords: cyclohexanone reaxff; dynamics study; molecular dynamics; cyclohexanone ... See more keywords
Mechanical properties of yttria-stabilized zirconia: A study by ReaxFF molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2020 at "Mechanics of Materials"
DOI: 10.1016/j.mechmat.2020.103542
Abstract: Abstract Yttria-stabilized zirconia (YSZ) used as the electrolyte in solid oxide fuel cells usually relies on the complicated chemical reactions at an extremely high temperature. In this paper, the impact of the reaction on the… read more here.
Keywords: reaxff molecular; molecular dynamics; stabilized zirconia; yttria stabilized ... See more keywords
Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2017 at "Energy & Fuels"
DOI: 10.1021/acs.energyfuels.6b03243
Abstract: Deep understanding of the detailed coal pyrolysis process is very important for clean coal utilization. The overall stages in coal pyrolysis were investigated by ReaxFF MD simulations of large-scale coal models combined with reaction analysis… read more here.
Keywords: large scale; reaxff molecular; coal pyrolysis; coal ... See more keywords
Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2019 at "Energy & Fuels"
DOI: 10.1021/acs.energyfuels.9b01321
Abstract: This work compares pyrolysis reactions of 3- and 4-component surrogate models of RP-3 aviation fuel by a ReaxFF molecular dynamics (MD) simulation method. To evaluate the reactivity of the two RP-3 surrogate models, a multi-component… read more here.
Keywords: pyrolysis reactions; surrogate models; model; reaxff molecular ... See more keywords
ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01211
Abstract: A systematic study of gold nanocrystals is carried out using molecular dynamics simulations with reactive force fields. The nanocrystal size is varied between 2 and 10 nm with methane and butane thiolate as ligands. The… read more here.
Keywords: dynamics simulations; gold nanocrystals; simulations large; molecular dynamics ... See more keywords