Simulation strategies for ReaxFF molecular dynamics in coal pyrolysis applications: A review
Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …
assist in coal resource utilization. Although experimental techniques have significant …
Understanding coal quality and the critical importance of comprehensive coal analyses
Coal is a remarkably complex combination of macerals and minerals and inorganic
elements in organic associations plus liquids, gases, and semi-solid organics, all …
elements in organic associations plus liquids, gases, and semi-solid organics, all …
Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics
Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help
understand the chemical properties and behaviors of complex feedstocks such as coal or …
understand the chemical properties and behaviors of complex feedstocks such as coal or …
Molecular representation and atomic-level coking evolution investigation of modified coal tar pitch via 13C NMR, MALDI-TOF-MS, SAXS, and ReaxFF MD
Z You, J **ao, G Wang, Z Yao, Y Wan, Q Zhong - Fuel, 2023 - Elsevier
Modified coal tar pitch (MCTP) is a high-quality feedstock for high value-added (HVA)
carbon materials. The coking process of MCTP is essential for the preparation of the carbon …
carbon materials. The coking process of MCTP is essential for the preparation of the carbon …
Study on the surface wetting mechanism of bituminous coal based on the microscopic molecular structure
Y Zhao, H Li, J Lei, J **e, L Li, Y Gan, J Deng, R Qi… - RSC …, 2023 - pubs.rsc.org
The chemical wet dust removal method is one of the hot methods for coal dust control, and
the key to its success lies in whether the surface of coal dust can be well wetted or not …
the key to its success lies in whether the surface of coal dust can be well wetted or not …
Thermodynamic characteristics of methane adsorption on coals from China with selected metamorphism degrees: Considering the influence of temperature, moisture …
X Zhang, Y Cai, T Zhou, J Cheng, G Zhao, L Zhang… - Fuel, 2023 - Elsevier
A better understanding of the thermodynamic characteristics of methane (CH 4) adsorption
on coal surfaces is needed for the high-efficiency coalbed methane (CBM) preextraction or …
on coal surfaces is needed for the high-efficiency coalbed methane (CBM) preextraction or …