The molecular dynamics simulation of lignite combustion process in O2/CO2 atmosphere with ReaxFF force field

Reaction streams in overall gas-phase chemical reactions

(2022) Homayoon Rafatijo   Reaction Kinetics Mechanisms and Catalysis

Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics

(2021) Mingjie Gao et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

ReaxFF Study of Ethanol Oxidation in O2/N2 and O2/CO2 Environments at High Temperatures

(2020) Sarah Arvelos et al.   Journal of Chemical Information and Modeling

Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments

(2020) Mo Zheng et al.   FUEL

Oxy-coal combustion in a 30 kWth pressurized fluidized bed: Effect of combustion pressure on combustion performance, pollutant emissions and desulfurization

(2020) Lei Pang et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

On Identifying Collisions of Various Molecularities in Molecular Dynamics Simulations

(2019) Homayoon Rafatijo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental Investigation of Pressurized Combustion Characteristics of a Single Coal Particle in O2/N2 and O2/CO2 Environments

(2019) Qianyun Chen et al.   ENERGY & FUELS

Pressurized oxy-fuel combustion characteristics of single coal particle in a visualized fluidized bed combustor

(2019) Lin Li et al.   COMBUSTION AND FLAME

Theoretical understanding of coal char oxidation and gasification using reactive molecular dynamics simulation

(2019) Chao Chen et al.   FUEL

Kinetics of pressurized oxy-combustion of coal chars

(2019) Piotr Babiński et al.   THERMOCHIMICA ACTA

Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics

(2018) Mo Zheng et al.   FUEL

Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics

(2017) Mo Zheng et al.   ENERGY & FUELS

ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite

(2017) Ying-Ying Li et al.   FUEL

A reactive molecular dynamics study of CH 4 combustion in O 2 /CO 2 /H 2 O environments

(2017) Dikun Hong et al.   FUEL PROCESSING TECHNOLOGY

Chemical Effect of H2O on CH4 Oxidation during Combustion in O2/H2O Environments

(2016) Dikun Hong et al.   ENERGY & FUELS

ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite

(2016) Guang-Yue Li et al.   FUEL

Direct frequency comb measurement of OD + CO -> DOCO kinetics

(2016) B. J. Bjork et al.   SCIENCE

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

(2016) Kristof M. Bal et al.   Chemical Science

Carbon capture, storage and utilisation technologies: A critical analysis and comparison of their life cycle environmental impacts

(2015) Rosa M. Cuéllar-Franca et al.   Journal of CO2 Utilization

Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF

(2014) Sanjukta Bhoi et al.   FUEL

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

Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis

(2014) Xiaoxia Li et al.   MOLECULAR SIMULATION

An overview of current status of carbon dioxide capture and storage technologies

(2014) Dennis Y.C. Leung et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Oxy-fuel combustion of selected solid fuels under atmospheric and elevated pressures

(2013) Janusz A. Lasek et al.   ENERGY

Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis

(2013) Mo Zheng et al.   ENERGY & FUELS

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

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths

(2013) Charles W. Bauschlicher et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Global warming and changes in drought

(2013) Kevin E. Trenberth et al.   Nature Climate Change

The role of long-lived greenhouse gases as principal LW control knob that governs the global surface temperature for past and future climate change

(2013) Andrew A. Lacis et al.   TELLUS SERIES B-CHEMICAL AND PHYSICAL METEOROLOGY

Pressurized Oxy-fuel Combustion: A Study of Selected Parameters

(2012) Janusz A. Lasek et al.   ENERGY & FUELS

Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures

(2012) Guochao Yan et al.   MOLECULAR PHYSICS

Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation

(2012) M.R. Weismiller et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

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

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

(2011) Satyam Agrawalla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Operating pressure dependence of the pressurized oxy-fuel combustion power cycle

(2010) Jongsup Hong et al.   ENERGY

Analysis of oxy-fuel combustion power cycle utilizing a pressurized coal combustor

(2009) Jongsup Hong et al.   ENERGY

Flame structure and NO generation in oxy-fuel combustion at high pressures

(2009) Sivaji Seepana et al.   ENERGY CONVERSION AND MANAGEMENT

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

Early maturation processes in coal. Part 1: Pyrolysis mass balance and structural evolution of coalified wood from the Morwell Brown Coal seam

(2009) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

(2007) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS