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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 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-08 DOI: 10.1016/j.cjsc.2024.100322
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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 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-08 DOI: 10.1016/j.cjsc.2024.100325
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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 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
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
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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 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
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

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: http://pygamd.com/) 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.

分子动力学模拟是研究聚合物体系的有力工具。在各种模拟方法中，粗粒度（CG）模型的影响尤为显著，因为它能有效降低计算复杂度，实现大规模聚合物系统的模拟。在这篇综述中，我们简要总结了我们课题组在开发粗粒度模拟方法、模型以及软件开发方面的最新进展。通过编译 CG 模型和各种模拟方法，我们成功开发了 GPU 加速的大规模分子模拟工具包（GALAMOST），为聚合物模拟提供了一个高效的平台。我们进一步开发了基于 Python 平台的新一代 PyGAMD 软件，使聚合物模拟更加强大、灵活和友好。此外，还介绍了最近在不同聚合物体系中的一些应用案例。本综述旨在帮助研究人员了解分子模拟在设计和开发先进聚合物材料中的作用，不仅用于学术研究，还可用于可能的工业应用。
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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 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2023.100213
Jiayao Li , Xinru Peng , Shiwei Yin , Changwei Wang , Yirong Mo

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 ab initio 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 dimerization, 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.

平面阳离子或阴离子可以在晶体或溶液中形成堆叠，正如之前的研究表明的那样，周围环境在其中起着决定性的作用。然而，目前还不清楚这些反直觉的相互作用是否具有内在的稳定性，或者说，如果环境的约束被消除，它们是否会彻底排斥。在这项工作中，我们利用从实验研究中得到的原型，探索了同类电荷的闭壳离子之间 π-π 堆积的内在稳定性。通过特征局部极小值和防止其解离的过渡态确定了固有的可转移性，并通过原子分子动力学（AIMD）模拟进行了验证。利用基于块局部波函数法（BLW-ED）的能量分解方法，破译了所涉及的相互作用的性质。与传统的中性π-π堆积相互作用一样，电子相关是最具吸引力的能量成分。但在所有二聚化模式中，它都会被净电荷之间的库仑斥力所推翻，从而产生阳离子或阴离子之间的整体排斥性相互作用。在还原密度梯度分析中还观察到范德华相互作用的贡献。通过研究各个物理因素对井深的贡献，阐明了陨变的起源。固有的陨变性源于电子相关性，由于离子之间从过渡态到相应最小值的重叠性增强，电子相关性急剧增加。
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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 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100271
Yuhan Wu , Qing Zhao , Zhijie Wang
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引用次数: 0
Theoretical study of aromaticity reversal in dimethyldihydropyrene derivatives 二甲基二氢芘衍生物芳香性逆转的理论研究
IF 2.2 4区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100273
Fangwen Peng , Zhen Luo , Yingjin Ma , Haibo Ma
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引用次数: 0
The microscopic formation mechanism of O+H2 products from photodissociation of H2O H2O 光解产生的 O+H2 产物的微观形成机制
IF 2.2 4区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100274
Yubang Li , Xixi Hu , Daiqian Xie
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引用次数: 0
Inhibition effect of sulfation on Pt/TiO2 catalysts in methane combustion 硫化对 Pt/TiO2 催化剂在甲烷燃烧中的抑制作用
IF 2.2 4区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100287
Fanxin Kong , Hongzhi Wang , Huimei Duan
{"title":"Inhibition effect of sulfation on Pt/TiO2 catalysts in methane combustion","authors":"Fanxin Kong ,&nbsp;Hongzhi Wang ,&nbsp;Huimei Duan","doi":"10.1016/j.cjsc.2024.100287","DOIUrl":"10.1016/j.cjsc.2024.100287","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"43 5","pages":"Article 100287"},"PeriodicalIF":2.2,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140402428","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
Water-oxidation intermediates enabling electrochemical propylene epoxidation 实现电化学丙烯环氧化的水氧化中间体
IF 2.2 4区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
结构化学
Pub Date : 2024-05-01 DOI: 10.1016/j.cjsc.2024.100269
Yang Yang, Jing-Li Luo, Xian-Zhu Fu
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引用次数: 0
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