Interfacial water at the low-rank coal surface: an experiment and simulation study

Li, Bao; Liu, Shengyu; Fan, Minguang; Zhang, Lei

doi:10.1007/s00214-018-2260-x

Cited by 13 publications

(2 citation statements)

References 23 publications

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“…where E total , E PVAc , and E ATP represent the potential energies of the PVAc/ATP composite, PVAc, and ATP systems, respectively. Compared to the relationship between E bind and temperature (Table 1), the most remarkable finding is 4310.58, 5844.75, and 4454.29 kcal•mol −1 at the temperatures 300, 350, and 400 K, respectively, indicating the possibility of PVAc having a more stable interaction towards the ATP surface [27]. Of course, of the temperatures considered here, values of the stated E adsorption must be negative; hence, it implies that the ATP acted as an excellent additive.…”

Section: Relationship Between Interaction and Temperaturementioning

confidence: 87%

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite

Wang

et al. 2019

Journal of Chemistry

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Molecular dynamics (MD) simulations were carried out to study the effects of some key factors on the enhancement of flame retardancy of the PVAc/ATP nanocomposite. As a result, the obvious improved flame retardancy was attributed mainly to the increased dispersion of Mg ions in the PVAc matrix due to the stronger interaction between PVAc and ATP and partially to the combustion temperature of PVAc released by the escaped H2O originating from the ATP dopant. Hence, the ATP ore as a predicted additive is viewed as a prospective candidate to be applied in future organic materials to obtain better flame-retardant properties. Moreover, in our simulations, the temperature can induce a significant impact on the interaction of the PVAc/ATP nanocomposite, in which the prominent combination between PVAc and ATP could be greatly promoted at 350 K.

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Section: Relationship Between Interaction and Temperaturementioning

confidence: 87%

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite

Wang

et al. 2019

Journal of Chemistry

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“…The organic molecular structure of lignite includes a benzene ring, an ordinary six-carbon ring, oxygen functional groups, and aliphatic side chains. It has been widely applied to the study of coal pyrolysis/gasification, interfacial water, mechanochemistry, , and wettability . The carboxyl and methoxy groups decrease dramatically as the coal rank rises. , This process enhances the effect of ring condensation and generates larger aromatic structural units.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Occurrence Modes of Critical Metals (Li⁺ and Ge⁴⁺) in the Organic Molecular Structures of Coal: A Density Functional Theory Study

Wang

et al. 2023

ACS Omega

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To explore the mechanism of critical metal (Li+ and Ge4+) occurrence in the organic molecular structures of different rank coals, simulations were investigated using quantum chemical density functional theory. In this paper, Wender lignite, bituminous, and anthracite molecular models were used as organic molecular structures in coal. The electrostatic potential (ESP), frontier molecular orbitals, and Mulliken charges were used to identify adsorption sites in organic molecular structures. Mulliken charge, bond length, Mayer bond order (MBO), and adsorption energy values were used to estimate the binding conformation and strength between organic molecular structures and critical metals (Li+ and Ge4+). The results showed that the negative ESP, the highest occupied molecular orbitals, and negative Mulliken charges in the organic molecular structures were located at the O atom of oxygen functional groups and the aromatic structures, respectively, which were the active sites for critical metal adsorption. Mulliken charge transfer, bond length, MBO, and adsorption energy data suggested that the binding of Li+ with organic molecular structures was controlled by the carbonyl group (CO), while the aromatic structures had less effect on the occurrence of Li+ in the organic molecular structures. The maximum adsorption energy value for binding Li+ with organic molecular structures was −742.16 kJ/mol. The Ge4+ ions not only showed strong binding ability with oxygen functional groups, but also Ge4+ formed thermodynamically stable half-sandwich complexes with aromatic structures. Therefore, the coal rank had little effect on the binding of Ge4+ with organic molecular structures. Moreover, the binding of Ge4+ with organic molecule structures was enhanced by the synergistic interactions of oxygen functional groups and aromatic structures. The adsorption energy values were up to −8511.43 kJ/mol. The adsorption of organic matter in coal to critical metals (Li+ and Ge4+) generated changes in the spatial configuration of the organic molecular structure, including local twisting of the organic molecular structure in lignite and bending of the aromatic structure in anthracite.

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Increase in wettability difference between organic and mineral matter to promote low-rank coal flotation by using ultrasonic treatment

Liu

Guo

et al. 2019

Applied Surface Science

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Interfacial water at the low-rank coal surface: an experiment and simulation study

Cited by 13 publications

References 23 publications

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite

Occurrence Modes of Critical Metals (Li⁺ and Ge⁴⁺) in the Organic Molecular Structures of Coal: A Density Functional Theory Study

Increase in wettability difference between organic and mineral matter to promote low-rank coal flotation by using ultrasonic treatment

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Interfacial water at the low-rank coal surface: an experiment and simulation study

Cited by 13 publications

References 23 publications

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite

Occurrence Modes of Critical Metals (Li+ and Ge4+) in the Organic Molecular Structures of Coal: A Density Functional Theory Study

Increase in wettability difference between organic and mineral matter to promote low-rank coal flotation by using ultrasonic treatment

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Occurrence Modes of Critical Metals (Li⁺ and Ge⁴⁺) in the Organic Molecular Structures of Coal: A Density Functional Theory Study