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Microscopic mechanism study and process optimization of dimethyl carbonate production coupled biomass chemical looping gasification system

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Chinese Journal of Chemical Engineering 2023年第6期58卷 291-305页

作者： Wende Tian Jiawei Zhang Zhe Cui Haoran Zhang Bin Liu College of Chemical Engineering Qingdao University of Science&TechnologyQingdao 266042China

Biomass chemical looping gasification technology is one of the essential ways to utilize abundant biomass *** the same time,dimethyl carbonate can replace phosgene as an environmentfriendly organic material for the synthesis of *** this paper,a novel system coupling biomass chemical looping gasification with dimethyl carbonate synthesis with methanol as an intermediate is designed through microscopic mechanism analysis and process ***,reactive force field molecular dynamics simulation is performed to explore the reaction mechanism of biomass chemical looping gasification to determine the optimal gasification temperature ***,steady-state simulations of the process based on molecular dynamics simulation results are carried out to investigate the effects of temperature,steam to biomass ratio,and oxygen carrier to biomass ratio on the syngas yield and *** addition,the main energy indicators of biomass chemical looping gasification process including lower heating value and cold gas efficiency are analyzed based on the above optimum ***,two synthesis stages are simulated and optimized with the following results obtained:the optimal temperature and pressure of methanol synthesis stage are 150℃ and 4 MPa;the optimal temperature and pressure of dimethyl carbonate synthesis stage are 140℃ and 0.3 ***,the pre-separation-extraction-decantation process separates the mixture of dimethyl carbonate and methanol generated in the synthesis stage with 99.11%purity of dimethyl *** results verify the feasibility of producing dimethyl carbonate from the perspective of multi-scale simulation and realize the multi-level utilization of biomass resources.

关键词： Biomass chemical looping gasification reactive force field molecular dynamics simulation Separation Multi-scale simulation

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Impact of lithium nitrate additives on the solid electrolyte interphase in lithium metal batteries

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Chinese Journal of Structural Chemistry 2024年第2期43卷 17-23页

作者： Mengwen Wang Qintao Sun Yue Liu Zhengan Yan Qiyu Xu Yuchen Wu Tao Cheng Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory of Advanced Negative Carbon TechnologiesSoochow UniversitySuzhou215123JiangsuPR China

Lithium metal batteries(LMBs)represent a promising frontier in energy storage technology,offering high energy density but facing significant *** this work,we address the critical challenge of lithium dendrite for-mation in LMBs,a key barrier to their efficiency and *** on the potential of electrolyte additives,specifically lithium nitrate,to inhibit dendritic growth,we employ advanced multi-scale simulation techniques to explore the formation and properties of the solid electrolyte interphase(SEI)on the anode *** study introduces a novel hybrid simulation methodology,HAIR(Hybrid ab initio and reactive force field molecular dynamics),which combines ab initio molecular dynamics(AIMD)and reactive force field molecular dynamics(RMD).This approach allows for a more precise and reliable examination of the interaction mechanisms of nitrate additives within *** findings demonstrate that lithium nitrate contributes to the formation of a stable and fast ionic conductor interface,effectively suppressing dendrite *** insights not only advance our un-derstanding of dendrite formation and mitigation strategies in lithium metal batteries,but also highlight the efficacy of HAIR as a pioneering tool for simulating complex chemical interactions in battery materials,offering significant implications for the broader field of energy storage technology.

关键词： Lithium metal batteries Dendrite suppression Solid electrolyte interphase Hybrid ab initio reactive force field molecular dynamics Electrolyte additives

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