ReaxFF MDSs-based studies on gasification of glucose in supercritical water under microwave heating

Zhang, Yi-Ming; Li, Jialin; Wang, Jian Peng; Yang, Xue; Wang, Bing Zhong

doi:10.1016/j.ijhydene.2016.05.158

Cited by 22 publications

(2 citation statements)

References 42 publications

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“…In this work, we used the oxidation of toluene as a model system to examine the effects of Efields 27 – 29 on chemical reactions. Strong Efields were applied to the system so that the oxidation can be observed in a relatively short simulation time.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

Tan

Xia

Shi

et al. 2017

Sci Rep

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The effects of external electric field (Efield) on chemical reactions were studied with the reactive molecular dynamics (ReaxFF MD) simulations by using the oxidation of toluene as a model system. We observed that Efields may greatly enhance the oxidation rate of toluene. The initial reaction time of toluene is also reduced remarkably in Efields. A stronger Efield leads to a faster oxidation rate of toluene. Further studies reveal that the applying of a Efield may result in the oxidation of toluene at 2100 K which is otherwise not able to happen when the Efield is not present. The oxidation rate of toluene at 2100 K in a Efield is comparable with the oxidation rate of toluene at 2900 K when the Efield is not applied. In addition, Efields were observed to significantly enhance the occurrence of the initial radical generation for different pathways of toluene oxidation but they do not seem to favor any of the pathways. Finally, Efields do not seem to enhance the polarization of toluene during its transition state, which suggests that a polarizable charge equilibration method (PQEq) method might be needed to take the effects of Efields into consideration.

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Section: Introductionmentioning

confidence: 99%

Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

Tan

Xia

Shi

et al. 2017

Sci Rep

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“…Supercritical fluids (SCFs) technology refers to a novel process that can reform heavy oil without the use of catalysts and inhibiting coke production . SCFs have been extensively employed in upgrading and visbreaking of heavy oil. − Heavy oils can dissolve into supercritical water (SCW) with a low dielectric constant and good diffusion properties. Under the effect of the potential hydrogen supply capacity, the upgrading and viscosity reduction of heavy oil in SCF is primarily concentrated in SCW. − …”

Section: Introductionmentioning

confidence: 99%

Dissolution Behavior of Polycyclic Aromatic Hydrocarbons in Heavy Oil in the Presence of Supercritical Cyclohexane

Zhao,

Wang,

Liu

et al. 2023

ACS Omega

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Supercritical cyclohexane (SC-cyclohexane) shows significant advantages in mild operating conditions and the modulation of product distribution. To gain insights into the upgrading process of heavy oil in SC-cyclohexane, the dissolution process of polycyclic aromatic hydrocarbons (PAHs) contained in heavy oil was simulated based on molecular dynamics with the use of naphthalene, benzopyrene, and mixtures of naphthalene and benzopyrene as the model compounds. As indicated by the radial distribution function results, in SC-cyclohexane exhibiting low density, cyclohexane formed a solvent shell around PAHs such that the local concentration was reduced and the aggregation of PAHs was inhibited. The results of the solvation free energy suggested that van der Waals forces between PAHs and cyclohexane were mainly dominant. As revealed by the dissolution process of the model compounds in SC-cyclohexane, a low density and a suitable temperature contributed to the solubilization of PAHs. An appropriate temperature and a low density can be selected for the upgrading reaction to limit coke formation.

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Molecular dynamic study on mechanisms of polyvinylidene fluoride decomposition by using supercritical water

Chen

Wang

Wei

et al. 2022

Chemical Engineering Journal

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ReaxFF MDSs-based studies on gasification of glucose in supercritical water under microwave heating

Cited by 22 publications

References 42 publications

Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

Dissolution Behavior of Polycyclic Aromatic Hydrocarbons in Heavy Oil in the Presence of Supercritical Cyclohexane

Molecular dynamic study on mechanisms of polyvinylidene fluoride decomposition by using supercritical water

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