标题
Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation
作者
关键词
-
出版物
MOLECULAR SIMULATION
Volume 43, Issue 13-16, Pages 1081-1088
出版商
Informa UK Limited
发表日期
2017-07-26
DOI
10.1080/08927022.2017.1356456
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations
- (2016) Tingting Zhang et al. ENERGY & FUELS
- Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics
- (2016) Mo Zheng et al. FUEL
- Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation
- (2016) Sanjukta Bhoi et al. RSC Advances
- Focusing on mesoscales: from the energy-minimization multiscale model to mesoscience
- (2016) Jinghai Li et al. Current Opinion in Chemical Engineering
- A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds
- (2015) Bo Chen et al. FUEL
- Coal Pyrolysis in a Laboratory-Scale Two-Stage Reactor: Catalytic Upgrading of Pyrolytic Vapors
- (2014) Xiaomin Gong et al. CHEMICAL ENGINEERING & TECHNOLOGY
- Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field
- (2014) Fidel Castro-Marcano et al. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
- Reaction analysis and visualization of ReaxFF molecular dynamics simulations
- (2014) Jian Liu et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production
- (2014) Ariana Beste JOURNAL OF PHYSICAL CHEMISTRY A
- Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis
- (2014) Xiaoxia Li et al. MOLECULAR SIMULATION
- Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics
- (2013) Mo Zheng et al. ENERGY & FUELS
- Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis
- (2013) Mo Zheng et al. ENERGY & FUELS
- The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study
- (2013) Jinli Zhang et al. FUEL
- Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model
- (2013) Bo Chen et al. FUEL
- Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics
- (2013) Mo Zheng et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- A molecular model for Illinois No. 6 Argonne Premium coal: Moving toward capturing the continuum structure
- (2012) Fidel Castro-Marcano et al. FUEL
- Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
- (2011) Fidel Castro-Marcano et al. COMBUSTION AND FLAME
- The molecular representations of coal – A review
- (2011) Jonathan P. Mathews et al. FUEL
- Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
- (2011) Michael F. Russo et al. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
- The utility of coal molecular models
- (2010) Jonathan P. Mathews et al. FUEL PROCESSING TECHNOLOGY
- Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
- (2010) Jonathan E. Mueller et al. Journal of Physical Chemistry C
- First-principles and classical molecular dynamics simulation of shocked polymers
- (2010) Thomas R. Mattsson et al. PHYSICAL REVIEW B
- Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures
- (2009) Elodie Salmon et al. ORGANIC GEOCHEMISTRY
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started