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Chinese Journal of Structural Chemistry最新文献

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The electrolyte solvation and interfacial chemistry for anode-free sodium metal batteries 无阳极金属钠电池的电解质溶解和界面化学
IF 5.9 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-11 DOI: 10.1016/j.cjsc.2024.100334
{"title":"The electrolyte solvation and interfacial chemistry for anode-free sodium metal batteries","authors":"","doi":"10.1016/j.cjsc.2024.100334","DOIUrl":"10.1016/j.cjsc.2024.100334","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9,"publicationDate":"2024-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141050116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In situ monitoring of the spatial distribution of oxygen vacancies at the single-particle level 单粒子水平氧空位空间分布的现场监测
IF 5.9 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-09 DOI: 10.1016/j.cjsc.2024.100331
{"title":"In situ monitoring of the spatial distribution of oxygen vacancies at the single-particle level","authors":"","doi":"10.1016/j.cjsc.2024.100331","DOIUrl":"10.1016/j.cjsc.2024.100331","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141026295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon exchange enabled supra-photothermal methane dry reforming 支持碳交换的超光热甲烷干法转化
IF 5.9 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-09 DOI: 10.1016/j.cjsc.2024.100330
{"title":"Carbon exchange enabled supra-photothermal methane dry reforming","authors":"","doi":"10.1016/j.cjsc.2024.100330","DOIUrl":"10.1016/j.cjsc.2024.100330","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141056725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Monolayer water shepherding supertight MXene/graphene composite films 单层牧水超密 MXene/ 石墨烯复合薄膜
IF 5.9 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-09 DOI: 10.1016/j.cjsc.2024.100329
{"title":"Monolayer water shepherding supertight MXene/graphene composite films","authors":"","doi":"10.1016/j.cjsc.2024.100329","DOIUrl":"10.1016/j.cjsc.2024.100329","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141043360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New structural breakthrough and topological transformation of homogeneous metalla[4]catenane compounds 均相 Metalla[4]catenane 化合物的新结构突破和拓扑转变
IF 5.9 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-08 DOI: 10.1016/j.cjsc.2024.100322
{"title":"New structural breakthrough and topological transformation of homogeneous metalla[4]catenane compounds","authors":"","doi":"10.1016/j.cjsc.2024.100322","DOIUrl":"10.1016/j.cjsc.2024.100322","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141035670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conductive metal-organic frameworks for electromagnetic wave absorption 用于吸收电磁波的导电金属有机框架
IF 5.9 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-08 DOI: 10.1016/j.cjsc.2024.100325
{"title":"Conductive metal-organic frameworks for electromagnetic wave absorption","authors":"","doi":"10.1016/j.cjsc.2024.100325","DOIUrl":"10.1016/j.cjsc.2024.100325","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":5.9,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141043731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rational design and synthesis of a uranyl-organic hybrid for X-ray scintillation 用于 X 射线闪烁的铀-有机杂化物的合理设计与合成
IF 2.2 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100275
Jingqi Ma , Huangjie Lu , Junpu Yang , Liangwei Yang , Jian-Qiang Wang , Xian-Long Du , Jian Lin
{"title":"Rational design and synthesis of a uranyl-organic hybrid for X-ray scintillation","authors":"Jingqi Ma , Huangjie Lu , Junpu Yang , Liangwei Yang , Jian-Qiang Wang , Xian-Long Du , Jian Lin","doi":"10.1016/j.cjsc.2024.100275","DOIUrl":"10.1016/j.cjsc.2024.100275","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140203382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A mini review of the recent progress in coarse-grained simulation of polymer systems 聚合物系统粗粒度模拟最新进展小结
IF 2.2 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100266
Huimin Gao, Zhuochen Yu, Xuze Zhang, Xiangkun Yu, Jiyuan Xing, Youliang Zhu, Hu-Jun Qian, Zhong-Yuan Lu
{"title":"A mini review of the recent progress in coarse-grained simulation of polymer systems","authors":"Huimin Gao,&nbsp;Zhuochen Yu,&nbsp;Xuze Zhang,&nbsp;Xiangkun Yu,&nbsp;Jiyuan Xing,&nbsp;Youliang Zhu,&nbsp;Hu-Jun Qian,&nbsp;Zhong-Yuan Lu","doi":"10.1016/j.cjsc.2024.100266","DOIUrl":"10.1016/j.cjsc.2024.100266","url":null,"abstract":"<div><p>Molecular dynamics simulation is a powerful tool in the study of polymeric systems. Among various simulation methods, coarse-grained (CG) model is particularly impactful because it effectively reduces the computational complexity and enables the simulation of large-scale polymer systems. In this review, we briefly summarize recent progresses in our group on the development of CG simulation methods, models, as well as in the software development. By compiling the CG models and various simulation methods, we have successfully developed a GPU-accelerated large-scale molecular simulation toolkit (GALAMOST), which provides an efficient platform for polymer simulations. We further developed the new-generation PyGAMD (Python GPU-Accelerated MD Software, website: <span>http://pygamd.com/</span><svg><path></path></svg>) software based on the Python platform, which makes the polymer simulation more powerful, flexible and user-friendly. In addition, some recent application cases in different polymer systems are also introduced. The aspiration of this review is to assist researchers in understanding the role of molecular simulations in the design and development of advanced polymer materials not only for academic researches, but also for possible industrial applications.</p></div>","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140057660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Layered vanadium oxides: Promising cathode materials for calcium-ion batteries 层状钒氧化物：有望用于钙离子电池的阴极材料
IF 2.2 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100271
Yuhan Wu , Qing Zhao , Zhijie Wang
{"title":"Layered vanadium oxides: Promising cathode materials for calcium-ion batteries","authors":"Yuhan Wu ,&nbsp;Qing Zhao ,&nbsp;Zhijie Wang","doi":"10.1016/j.cjsc.2024.100271","DOIUrl":"10.1016/j.cjsc.2024.100271","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140146358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Metastability of π-π stacking between the closed-shell ions of like charges 关于同类电荷的闭壳离子间 π-π 堆叠的可转移性
IF 2.2 4区 化学
Chinese Journal of Structural Chemistry Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2023.100213
Jiayao Li , Xinru Peng , Shiwei Yin , Changwei Wang , Yirong Mo
{"title":"Metastability of π-π stacking between the closed-shell ions of like charges","authors":"Jiayao Li ,&nbsp;Xinru Peng ,&nbsp;Shiwei Yin ,&nbsp;Changwei Wang ,&nbsp;Yirong Mo","doi":"10.1016/j.cjsc.2023.100213","DOIUrl":"10.1016/j.cjsc.2023.100213","url":null,"abstract":"<div><p>Planar cations or anions can form stacks in crystals or solutions, where the surrounding or environment plays a decisive role as demonstrated in previous studies. However, it remains unclear whether these counterintuitive interactions possess any inherent stability or are thoroughly repulsive if the constraint of environment is removed. In this work, we explored the inherent stability of π-π stacking between closed-shell ions of like charges with prototypes derived from experimental studies. The inherent metastability was identified by the characteristic local minima and the transition states preventing their dissociation and verified by <em>ab initio</em><span><span> molecular dynamics (AIMD) simulations. The nature of involved interactions was deciphered with the energy decomposition approach based on the block-localized wavefunction method (BLW-ED). Like the conventional neutral π-π stacking interactions, electron correlation is the most attractive energy component. But it is overturned by the Coulombic repulsion between net charges for all modes of </span>dimerization<span>, resulting in the overall repulsive inter-cation or anion interactions. Contributions from van der Waals interactions were also observed in the reduced density gradient analysis. The origin of the metastability was elucidated by examining the contributions of individual physical factors to the well-depths. The inherent metastability originates from the electron correlation, which dramatically increases due to the enhanced overlap between ions from a transition state to its corresponding minimum.</span></span></p></div>","PeriodicalId":10151,"journal":{"name":"Chinese Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139656817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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