Molecular dynamics investigation of the effect of ammonia on coal pyrolysis and the nitrogen transformation

Numerical modelling of ammonia-coal co-firing in a pilot-scale fluidized bed reactor: Influence of ammonia addition for emissions control

(2022) João Sousa Cardoso et al.   ENERGY CONVERSION AND MANAGEMENT

Mitigating CO2 emission in pulverized coal-fired power plant via co-firing ammonia: A simulation study of flue gas streams and exergy efficiency

(2022) Yishu Xu et al.   ENERGY CONVERSION AND MANAGEMENT

Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study

(2022) Pu Zhang et al.   ENERGY & FUELS

Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics

(2022) Mo Zheng et al.   ENERGY & FUELS

Competition between NH3-O2 reaction and char-O2 reaction and its influence on NO generation and reduction during char/NH3 co-combustion: Reactive molecular dynamic simulations

(2022) Dikun Hong et al.   FUEL

Oxidation mechanism of ammonia-N/coal-N during ammonia-coal co-combustion

(2022) Ping Chen et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Evaluation of effects of ammonia co-firing on the thermal performances of supercritical pulverized coal and circulating fluidized bed boilers

(2022) Seong-il Kim et al.   ENERGY CONVERSION AND MANAGEMENT

Recent progress in Green Ammonia: Production, applications, assessment; barriers, and its role in achieving the sustainable development goals

(2022) A.G. Olabi et al.   ENERGY CONVERSION AND MANAGEMENT

Experimental study and kinetic analysis of the impact of ammonia co-firing ratio on products formation characteristics in ammonia/coal co-firing process

(2022) Xin Wang et al.   FUEL

Carbon emissions hit new high: warning from COP27

(2022) Jeff Tollefson   NATURE

A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study

(2021) Tingting Jiao et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Effects of ammonia addition on soot formation in ethylene laminar premixed flames

(2021) Can Shao et al.   COMBUSTION AND FLAME

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion

(2021) Xiaoxia Li et al.   ENERGY & FUELS

A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation

(2021) Cheng Chen et al.   APPLIED ENERGY

Synergistic effects, gas evolution and ash interaction during isothermal steam co-gasification of biomass with high-sulfur petroleum coke

(2021) Xin Yu et al.   ENERGY

The effect of ammonia co-firing on NO heterogeneous reduction in the high-temperature reduction zone of coal air-staging combustion: Experimental and quantum chemistry study

(2021) Ping Chen et al.   COMBUSTION AND FLAME

ReaxFF molecular dynamics study on nitrogen-transfer mechanism in the hydropyrolysis process of lignite

(2020) Jie-Ping Wang et al.   CHEMICAL PHYSICS LETTERS

Numerical investigation on ammonia co-firing in a pulverized coal combustion facility: Effect of ammonia co-firing ratio

(2020) Juwei Zhang et al.   FUEL

Numerical calculation with detailed chemistry on ammonia co-firing in a coal-fired boiler: Effect of ammonia co-firing ratio on NO emissions

(2020) Sakiko Ishihara et al.   FUEL

Effects of ammonia addition on PAH formation in laminar premixed ethylene flames based on laser-induced fluorescence measurement

(2020) Youping Li et al.   ENERGY

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

(2019) Malgorzata Kowalik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conversion mechanism of fuel-N during pyrolysis of biomass wastes

(2019) Xiaorui Liu et al.   FUEL

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

(2017) Ying-Ying Li et al.   FUEL

Release of nitrogen oxides during combustion of model coals

(2016) Lei Deng et al.   FUEL

Pyrolysis behavior of a typical Chinese sub-bituminous Zhundong coal from moderate to high temperatures

(2016) Kang Zhang et al.   FUEL

A ReaxFF molecular dynamics study on the mechanism of organic sulfur transformation in the hydropyrolysis process of lignite

(2016) Ying-Hua Liang et al.   FUEL PROCESSING TECHNOLOGY

Nitrogen Transformation during Sewage Sludge Pyrolysis

(2015) Lihong Wei et al.   ENERGY & FUELS

Dehydrogenation and growth of soot in premixed flames

(2015) C. Russo et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Study on the source of polycyclic aromatic hydrocarbons (PAHs) during coal pyrolysis by PY–GC–MS

(2012) Jie Dong et al.   JOURNAL OF HAZARDOUS MATERIALS

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

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

XPS study and physico-chemical properties of nitrogen-enriched microporous activated carbon from high volatile bituminous coal

(2009) Robert Pietrzak   FUEL

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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