Molecular simulation of coal-fired plant flue gas competitive adsorption and diffusion on coal

Wu, Siyuan; Jin, Zhixin; Deng, Cunbao

doi:10.1016/j.fuel.2018.11.011

Cited by 77 publications

(67 citation statements)

References 84 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Xiang et al constructed coal macromolecular structure by molecular mechanics and molecular dynamics methods and explored the methane adsorption state in coal pore structure [ 18 ]. The competitive adsorption differences of different gas components injected into the goaf and the influence of moisture content on gas adsorption characteristics were explored by Wu et al by using the GCMC method [ 25 , 26 ]. Yang et al compared the differences in methane adsorption and desorption at different pore sizes and different water contents in coal reservoirs.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation of the Adsorption Characteristics of Methane in Pores of Coal with Different Metamorphic Degrees

et al. 2021

Self Cite

View full text Add to dashboard Cite

In order to study differences in the methane adsorption characteristics of coal pores of different metamorphic degrees, 4 nm pore structure models based on three typical coal structure models with different metamorphic degrees were constructed. Based on the molecular mechanics and dynamics theory, the adsorption characteristics of methane in different coal rank pores were simulated by the grand canonical Monte Carlo (GCMC) and molecular dynamics methods. The isothermal adsorption curve, Van der Waals energy, concentration distribution, and diffusion coefficient of methane under different conditions were analyzed and calculated. The results showed that at the same pore size, the adsorption capacity of CH4 is positively correlated with pressure and metamorphic degree of coal, and the adsorption capacity of CH4 in high metamorphic coal is more affected by temperature. The relative concentration of CH4 in high-order coal pores is low, and the relative concentration at higher temperature and pressure conditions is high. The CH4 diffusion coefficient in high-rank coal is low, corresponding to the strong Van der Waals interaction between CH4 and coal. The research results are of great significance for further exploration of the interaction mechanism between CH4 and coal with different metamorphic degrees and can provide theoretical support for the selection of gas extraction parameters.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular Simulation of the Adsorption Characteristics of Methane in Pores of Coal with Different Metamorphic Degrees

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…Many studies on diffusion of different gases on coal using molecular dynamics simulations with conventional nonreactive force fields (e.g., COMPASS [ 37 , 38 ], Dreiding [ 39 ]) have been reported recently. Although the adsorption and diffusive behaviors of water, oxygen, and other gases on coal can be accurately captured through such conventional molecular dynamics simulations, the coupling between adsorption and oxidation cannot be investigated in such MD simulations, since the covalent bonds are unbreakable in those conventional force fields.…”

Section: Introductionmentioning

confidence: 99%

Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions

Chu

Xiao

et al. 2021

Entropy

View full text Add to dashboard Cite

In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello molecular dynamics simulation results reveal that hydrogen bonds dominate the water adsorption process, and oxygen-containing functional groups such as carboxyl play an important role in the interaction between brown coal and water. The discrepancy in hydrogen bonds formation between our simulation results by ab initio molecular dynamics (CPMD) and that by ReaxFF-MD indicates that the ReaxFF force field is not capable of accurately describing the diffusive behaviors of water on lignite at low temperatures. The oxidations of brown coal for both fuel rich and fuel lean conditions at various temperatures were investigated using ReaxFF-MD simulations through which the generation rates of major products were obtained. In addition, it was observed that the density decrease significantly enhances the generation of gaseous products due to the entropy gain by reducing system density. Although the ReaxFF-MD simulation of complete coal combustion process is limited to high temperatures, the combined CPMD and ReaxFF-MD simulations allow us to examine the correlation between water adsorption on brown coal and the initial stage of coal oxidation.

show abstract

“…13,16 Power plants have abundant flue gas, which has the advantages of suppressing oxygen adsorption and easily accumulating in a residual coal area. In addition, the use of large quantities of flue gas in the process of spontaneous combustion prevention is economically and environmentally sound because it provides the resource disposal of a waste material 19 while efficiently addressing the problem of spontaneous fire in a gob. However, there is no precedent for the use of flue gas to prevent spontaneous fire in a gob, especially when there are operators in the working face.…”

Section: Introductionmentioning

confidence: 99%

Targeted inertization with flue gas injection in fully mechanized caving gob for residual coal spontaneous combustion prevention with CFD modeling

Huang

Wang

Dai

et al. 2020

Energy Science & Engineering

Self Cite

View full text Add to dashboard Cite

The spontaneous combustion of coal is one of the major hazards in the mining, storage, and transportation of coal. There are numerous examples of spontaneous coal fires in major coal-producing countries such as the United States, China, Australia, India, and South Africa. 1-4 The safety hazards, resource losses, and environmental issues caused by this persistent problem have attracted widespread attention. 3,5

show abstract

Molecular simulation of coal-fired plant flue gas competitive adsorption and diffusion on coal

Cited by 77 publications

References 84 publications

Molecular Simulation of the Adsorption Characteristics of Methane in Pores of Coal with Different Metamorphic Degrees

Molecular Simulation of the Adsorption Characteristics of Methane in Pores of Coal with Different Metamorphic Degrees

Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions

Targeted inertization with flue gas injection in fully mechanized caving gob for residual coal spontaneous combustion prevention with CFD modeling

Contact Info

Product

Resources

About