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molecular dynamics 3

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SBS asphalt 1

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cathode-electrolyte interface layer 1

damage 1

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heteroatoms 1

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Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF

Frontiers of Mechanical Engineering 2021, Volume 16, Issue 3,   Pages 570-579 doi: 10.1007/s11465-021-0642-6

Abstract: The interfacial wear between silicon and amorphous silica in water environment is critical in numerous applications. However, the understanding regarding the micro dynamic process is still unclear due to the limitations of apparatus. Herein, reactive force field simulations are utilized to study the interfacial process between silicon and amorphous silica in water environment, exploring the removal and damage mechanism caused by pressure, velocity, and humidity. Moreover, the reasons for high removal rate under high pressure and high velocity are elucidated from an atomic perspective. Simulation results show that the substrate is highly passivated under high humidity, and the passivation layer could alleviate the contact between the abrasive and the substrate, thus reducing the damage and wear. In addition to more Si-O-Si bridge bonds formed between the abrasive and the substrate, new removal pathways such as multibridge bonds and chain removal appear under high pressure, which cause higher removal rate and severer damage. At a higher velocity, the abrasive can induce extended tribochemical reactions and form more interfacial Si-O-Si bridge bonds, hence increasing removal rate. These results reveal the internal cause of the discrepancy in damage and removal rate under different conditions from an atomic level.

Keywords： silicon     ReaxFF     molecular dynamics     friction     damage    

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Development, applications and challenges of ReaxFF reactive force field in molecular simulations

You Han, Dandan Jiang, Jinli Zhang, Wei Li, Zhongxue Gan, Junjie Gu

Frontiers of Chemical Science and Engineering 2016, Volume 10, Issue 1,   Pages 16-38 doi: 10.1007/s11705-015-1545-z

Abstract: As an advanced and new technology in molecular simulation fields, ReaxFF reactive force field has beenReaxFF bridges the gap between quantum chemistry (QC) and non-reactive empirical force field based molecularThis review presents an overview of the development and applications of ReaxFF reactive force field inThe limitations and challenges of ReaxFF reactive force field are also mentioned in this review, which

Keywords： ReaxFF     reaction mechanism     nanomaterials     interfacial interaction     catalyst     fuel cell    

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cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF

Sahithya REDDIVARI, Christian LASTOSKIE, Ruofei WU, Junliang ZHANG

Frontiers in Energy 2017, Volume 11, Issue 3,   Pages 365-373 doi: 10.1007/s11708-017-0500-8

Abstract: To bridge this knowledge gap, reactive force field (ReaxFF) based molecular dynamics was applied to investigateReaction products predicted by ReaxFF-based MD are in agreement with experimentally identified cathode-electrolyte

Keywords： lithium manganese oxide batteries     reactive force field (ReaxFF)     cathode-electrolyte interface layer     molecular    

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Chemical reactions of oily sludge catalyzed by iron oxide under supercritical water gasification condition

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 6,   Pages 886-896 doi: 10.1007/s11705-021-2125-z

Abstract: Supercritical water gasification is a promising technology in dealing with the degradation of hazardous waste, such as oily sludge, accompanied by the production of fuel gases. To evaluate the mechanism of Fe2O3 catalyst and the migration pathways of heteroatoms and to investigate the systems during the process, reactive force field molecular dynamics simulations are adopted. In terms of the catalytic mechanisms of Fe2O3, the surface lattice oxygen is consumed by small carbon fragments to produce CO and CO2, improving the catalytic performance of the cluster due to more unsaturated coordination Fe sites exposed. Lattice oxygen combines with •H radicals to form water molecules, improving the catalytic performance. Furthermore, the pathway of asphaltene degradation was revealed at an atomic level, as well as products. Moreover, the adsorption of hydroxyl radical on the S atom caused breakage of the two C–S bonds in turn, forming •HSO intermediate, so that the organic S element was fixed into the inorganic liquid phase. The heteroatom O was removed under the effects of supercritical water. Heavy metal particles presented in the oily sludge, such as iron in association with Fe2O3 catalyst, helped accelerate the degradation of asphaltenes.

Keywords： oily sludge     SCWG     ReaxFF     Fe2O3     heteroatoms    

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Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 5,   Pages 1261-1276 doi: 10.1007/s11709-021-0761-5

Abstract: explored the aging characteristics of base asphalt and SBS-modified asphalt by reaction force field (ReaxFF

Keywords： SBS asphalt     oxidative aging     asphalt hardening     ReaxFF     molecular dynamics    

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Title Author Date Type Operation

Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF

Journal Article

Development, applications and challenges of ReaxFF reactive force field in molecular simulations

You Han, Dandan Jiang, Jinli Zhang, Wei Li, Zhongxue Gan, Junjie Gu

Journal Article

cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF

Sahithya REDDIVARI, Christian LASTOSKIE, Ruofei WU, Junliang ZHANG

Journal Article

Chemical reactions of oily sludge catalyzed by iron oxide under supercritical water gasification condition

Journal Article

Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations

Journal Article