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Designing All‑Solid‑State Batteries by theoretical computation:A Review

Electrochemical Energy Reviews 2023年第1期6卷 790-829页

作者： Shu Zhang Jun Ma Shanmu Dong Guanglei Cui Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101ShandongChina

All-solid-state batteries(ASSBs)with solid-state electrolytes and lithium-metal anodes have been regarded as a promis-ing battery technology to alleviate range anxiety and address safety issues due to their high energy density and high *** the fundamental physical and chemical science of ASSBs is of great importance to battery *** confirm and supplement experimental study,theoretical computation provides a powerful approach to probe the thermody-namic and kinetic behavior of battery materials and their interfaces,resulting in the design of better *** this review,we assess recent progress in the theoretical computations of solid electrolytes and the interfaces between the electrodes and electrolytes of *** review the role of theoretical computation in studying the following:ion transport mechanisms,grain boundaries,phase stability,chemical and electrochemical stability,mechanical properties,design strategies and high-throughput screening of inorganic solid electrolytes,mechanical stability,space-charge layers,interface buffer layers and dendrite growth at electrode/electrolyte ***,we provide perspectives on the shortcomings,challenges and opportunities of theoretical computation in regard to ASSBs.

关键词： theoretical computation All-solid-state batteries Solid electrolyte Electrode-electrolyte interface

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Structural landscape on a series of rhein:Berberine cocrystal salt solvates:The formation,dissolution elucidation from experimental and theoretical investigations

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Chinese Chemical Letters 2022年第6期33卷 3207-3211页

作者： Dezhi Yang Hongjuan Wang Qiwen Liu Penghui Yuan Ting Chen Li Zhang Shiying Yang Zhengzheng Zhou Yang Lu Guanhua Du Beijing City Key Laboratory of Polymorphic Drugs Center of Pharmaceutical PolymorphsInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China Department of Hygiene Inspection and Quarantine Science School of Public HealthSouthern Medical University(Guangdong Provincial Key Laboratory of Tropical Disease ResearchNMPA Key Laboratory for Safety Evaluation of Cosmetics)Guangzhou 510515China Beijing City Key Laboratory of Drug Target and Screening Research National Center for Pharmaceutical ScreeningInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China

The specific crystalline form of a compound remarkably affects its physicochemical ***,a detailed analysis of the structural features and intermolecular interactions of a multi-component crystal is feasible to understand the relationships among the structure,physicochemical properties and the formation *** the present study,three novel cocrystal salt solvates of rhein and berberine were reported for the first *** solid characterizations and theoretical computations based on density functional theory(DFT)were carried out to demonstrate the intermolecular *** theoretical computation shows that the strongest interaction existed between berberine cation and rhein anion,and the electrostatic interaction play a dominant ***,no salt bond was observed between *** intrinsic dissolution rate analysis in water shows that the monohydrate exhibits 17 times enhancement in comparison with *** rhein and berberine combined in ionic state in cocrystal salt is the main reason for the solubility *** paper suggests that the interactions between the different components can be visualized and qualitatively and quantitatively analyzed by theoretical computation,which is helpful to understand the relationship between stereochemical structure and physicochemical properties of multi-component complex.

关键词： Cocrystal Rhein Berberine theoretical computation Energy decomposition analysis Solubility

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theoretical Investigations on the Hydrolysis Mechanisms of Dimethyl Phosphate Catalyzed by Zinc & Magnesium Complexes

Theoretical Investigations on the Hydrolysis Mechanisms of D...

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第十届全国计算(机)化学学术会议

作者： Huiying Xu,Hui Gao,Xianyan Xu,Juping Wang,Cunyuan Zhao MOE Laboratory of Bioinorganic and Synthetic Chemistry,School of Chemistry and Chemical Engineering, Sun Yat-Sen University,Guangzhou 510275,People’s Republic of China

Study on the interaction between metal complexes and DNA will not only help people to understand the essence of the phenomenon of life from the molecular level,but also have potential applications on the pharmaceutical industry from long-term *** this paper, quantum chemistry methods are used to investigate the hydrolysis mechanism of dimethyl phosphate(DMP,the simplified model of DNA) in alkaline and neutral conditions and focus on the hydrolysis mechanism and reaction path of DMP catalyzed by zinc and magnesium metal *** calculations indicate that the alkaline hydrolysis and neutral hydrolysis reactions of DMP follow a concerted bimolecular mechanism:nucleophiles hydroxide ions or water molecules attack the phosphorus atom,through a trigonal bipyramidal transition state,and -OCH depart from ***,the hydrolysis of DMP catalyzed by mononuclear zinc and magnesium metal complexes follows a two-step mechanism:first,the hydroxide ions connected with the metal complexes attack the phosphorus atom to form a pentacoordinate phosphorane intermediate;then the intermediate is dissociated into product which is the rate-determining step. Compared to uncatalyzed hydrolysis,metal complexes can reduce the energy barrier of the transition state of DMP hydrolysis remarkably and enhance the rate by 10-fold(zinc complex) and 10-fold(magnesium complex),*** the same time,divalent metal ions play an important part in the catalytic hydrolysis of *** study in this paper provides some theoretical guidance for the design and synthesis of catalysts for new drugs as well as useful theoretical support for revealing the essence of the enzymatic hydrolysis reaction mechanism of DNA in life system.

关键词： theoretical computation phosphodiester metal complex hydrolysis mechanis

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