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 oxid...
Abstract To further explore the mechanism of coal spontaneous combustion and better grasp the laws o...
Mechanisms investigation of coal pyrolysis will aid efficient and clean coal conversion and utilizat...
Coal flotation makes use of the hydrophobicity of coal surface. To enhance the hydrophobicity of coa...
To investigate the detailed mechanisms for brown coal oxidation at high temperatures, a ReaxFF react...
The effects of oxygen-containing functional groups on the structure and dynamic properties of water ...
Moisture content of brown coal has a pronounced impact on O(2) diffusion during coal oxidation. The ...
The wettability of coal surfaces by water continues to be one of the key factors which determines th...
This paper reports reactive dynamics (RD) simulations of a macro-model of Morwell Brown coal using t...
Deep understanding of the detailed coal pyrolysis process is very important for clean coal utilizati...
This paper presents ReaxFF molecular dynamics simulations of pyrolysis and oxidation processes at 50...
In this work, molecular dynamics based on a reactive force field (ReaxFF) and density functional the...
We have made progress in carrying out large scale molecular dynamics simulations using the CHARMM fo...
The interaction mechanism between vitrinite and inertinite of Xinjiang Wucaiwan coal during coal pyr...
A series of molecular dynamics simulations using the ReaxFF reactive force field was carried out to ...
The complex chemistry of coal pyrolysis is difficult to be captured by experimental techniques or ...
Abstract To further explore the mechanism of coal spontaneous combustion and better grasp the laws o...
Mechanisms investigation of coal pyrolysis will aid efficient and clean coal conversion and utilizat...
Coal flotation makes use of the hydrophobicity of coal surface. To enhance the hydrophobicity of coa...
To investigate the detailed mechanisms for brown coal oxidation at high temperatures, a ReaxFF react...
The effects of oxygen-containing functional groups on the structure and dynamic properties of water ...
Moisture content of brown coal has a pronounced impact on O(2) diffusion during coal oxidation. The ...
The wettability of coal surfaces by water continues to be one of the key factors which determines th...
This paper reports reactive dynamics (RD) simulations of a macro-model of Morwell Brown coal using t...
Deep understanding of the detailed coal pyrolysis process is very important for clean coal utilizati...
This paper presents ReaxFF molecular dynamics simulations of pyrolysis and oxidation processes at 50...
In this work, molecular dynamics based on a reactive force field (ReaxFF) and density functional the...
We have made progress in carrying out large scale molecular dynamics simulations using the CHARMM fo...
The interaction mechanism between vitrinite and inertinite of Xinjiang Wucaiwan coal during coal pyr...
A series of molecular dynamics simulations using the ReaxFF reactive force field was carried out to ...
The complex chemistry of coal pyrolysis is difficult to be captured by experimental techniques or ...
Abstract To further explore the mechanism of coal spontaneous combustion and better grasp the laws o...
Mechanisms investigation of coal pyrolysis will aid efficient and clean coal conversion and utilizat...
Coal flotation makes use of the hydrophobicity of coal surface. To enhance the hydrophobicity of coa...