Journal ArticleDOI
ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite
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TLDR
In this paper, two models of lignite were built in order to study the pyrolysis and oxidation processes and the influence of O2 on its nitrogen-transfer mechanism at high temperatures.About:
This article is published in Fuel.The article was published on 2017-04-01. It has received 39 citations till now. The article focuses on the topics: ReaxFF & Elementary reaction.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics
Mo Zheng,Xiaoxia Li,Li Guo +2 more
TL;DR: In this article, the simulation results of a large-scale coal model with varied types of N-containing groups shows that more than 65% N still remains in C40+ fragments and about 25% N migrates into C5-C40 fragments after pyrolysis stage.
Journal ArticleDOI
Reactive force field molecular dynamics (ReaxFF MD) simulation of coal oxy-fuel combustion
TL;DR: In this article, the microscopic reactive behaviors of brown coal combustion in O2/CO2 atmosphere were simulated by combining the molecular dynamics (MD) simulations and the reactive force field (ReaxFF).
Journal ArticleDOI
Molecular dynamic simulation on the oxidation process of coal tar pitch
TL;DR: In this paper, a series of ReaxFF simulations were conducted to study the influence of temperature and oxygen content on coal tar pitch (CTP) oxidation mechanism, and the major reaction pathways were analyzed, and it was observed that the reaction pathways are able to reproduce and explain the experimental findings in CTP oxidation process.
Journal ArticleDOI
Synergistic Mechanism of Ni Catalyst and Supercritical Water during Refractory Organic Wastewater Treatment
TL;DR: In this paper, the synergistic mechanism of Ni catalyst and supercritical water (SCW) during the treatment of dibutyl phthalate (DBP), a representative component of refractory phthalic acid esters, has been investigated using the ReaxFF molecular dynamic simulations.
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
DREIDING: A generic force field for molecular simulations
TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
Journal ArticleDOI
PACKMOL: a package for building initial configurations for molecular dynamics simulations.
TL;DR: This work has developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three‐dimensional regions, which can be intersections of spheres, ellipses, cylinders, planes, or boxes.
Journal ArticleDOI
ReaxFF: A Reactive Force Field for Hydrocarbons
TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.