Journal ArticleDOI
ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite
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TLDR
In this article, two structural models for lignite and O 2 -lignite systems were constructed to investigate the impact of O 2 atmosphere on the sulfur transformation in the Lignite oxidation process.About:
This article is published in Fuel.The article was published on 2016-10-01. It has received 37 citations till now. The article focuses on the topics: Sulfur oxide & Sulfur.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
ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
TL;DR: In this article, a structural representation of a green Qingdao petcoke was generated coupling high-resolution transmission electron microscopy lattice fringe image analysis and analytical data, which was consistent with elemental, aromaticity (FT-IR), and functional group (S, O, and N from XPS) data.
Journal ArticleDOI
Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation
TL;DR: In this paper, the state-of-the-art ReaxFF molecular dynamics simulation has been used to uncover the detailed mechanisms of ethanol oxidation over aluminum nanoparticles with different oxidation states.
Journal ArticleDOI
Sulfur removal from petroleum coke during high-temperature pyrolysis. Analysis from TG-MS data and ReaxFF simulations
TL;DR: In this paper, the sulfur removal behavior during high-temperature pyrolysis was evaluated by combining hightemperature thermogravimetric analysis with product gas mass spectrometry (TG-MS), and reactive molecular dynamics (ReaxFF) simulations.
Journal ArticleDOI
Co-pyrolysis mechanism of seaweed polysaccharides and cellulose based on macroscopic experiments and molecular simulations.
Shuang Wang,Xia Zhen,Yamin Hu,Zhixia He,Benjamin Bernard Uzoejinwa,Qian Wang,Bin Cao,Shanna Xu +7 more
TL;DR: It has been found that co-pyrolysis could increase the number of molecular fragments, increase the pyrolytic conversion rate, and increase gas production rate at the middle temperature range.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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.