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VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution

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Science China Chemistry 2014年第10期57卷 1409-1417页

作者： HUANG Jing YING FuMing su peifeng WU Wei The State Key Laboratory of Physical Chemistry of Solid surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering Xiamen University

In this paper, a combined QM/MM/PCM approach, named VBEFP/PCM, is presented for ab initio VB study with a solvent effect incorporated. In VBEFP/PCM, both short-range and long-range solvent effects are taken into account by effective fragment potential(EFP) and polarizable continuum model(PCM), respectively, while the solute molecules are described by valence bond(VB) wave function. Furthermore, VBEFP/PCM, along with VBPCM and VBEFP, is employed for the n??* vertical excitation of formaldehyde and acetone molecules in aqueous solution. The computational results show that VBEFP/PCM can provide the appropriate solvent shifts, whereas VBPCM underestimates the solvent shifts due to its lack of short-range solvent effect. The VBEFP results strongly rely upon the description of the short-range solvent effect. To explore the role of the solute's electronic structure in the solvent shift, resonance energy analysis during the excitation is performed. It was found that the solute's electronic polarization plays the most important role in the solvent shift. The ? resonance controls the variation of the solute's wave function during the n→?* vertical excitation, which leads to the blue solvent shifts.

关键词： ab initio valence bond solvent effects VBEFP/PCM solvent shifts

Spectroscopic identification towards tunable mesoscale aggregates of zinc tetraphenylporphyrin for materials

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Chinese Chemical Letters 2018年第3期29卷 361-365页

作者： Pan An Longtian Kang Zhen Tang peifeng su Zhixun Luo State Key Laboratory for Structural Chemistry of Unstable and Stable Species Institute of Chemistry Chinese Academy of Sciences Belting 100190 China Fujian Institute of Research on the Structure of Matter Fujian Chinese Academy of Sciences Fuzhou 350002 China State Key Laboratory of Physical Chemistry of Solid surfaces College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China

We present a study of spectroscopic identification towards the molecular aggregates of zinc tetraphenylporphyrin （ZnTPP） illustrating how the energy states and intermolecular interactions determine the tunable properties of functional materials in condensation processes. Distinguishable fingerprints of ZnTPP nanorods and nanosheets are addressed utilizing X-ray diffraction （XRD）, Raman and UV-vis absorption spectroscopies. Although these ZnTPPs are assigned to J-aggregation at different extent, the spectral analysis reveals a significant role of the intermolecular interactions associated with varying mesoscale architectures. Energy decomposition analysis （EDA） revealed that the varied ZnTPP aggregates are stabilized by altered dispersion interactions due to the dominant ~r...zr stacking between the monomers.

关键词： ZnTPP Molecular aggregates Intermolecular interactions Ramanspectroscopy XRD

Review on evolution and evaluation of asphalt pavement structures and materials

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Journal of Traffic and Transportation Engineering(English Edition) 2020年第5期7卷 573-599页

作者： Yu Liu peifeng su Miaomiao Li Zhanping You Mohan Zhao School of Highway Chang'an UniversityXi'an 710064China Department of Civil and Environmental Engineering Michigan Technological UniversityHoughtonMI 49931USA

The purpose of this study was to summarize the wide-range literatures on asphalt pavements, explore the evolution of road pavements, analyze typical asphalt pavement structures, highlight current trends in research and industry, and to recommend future areas of research and development. In this research, road pavement evolution was explored from the earliest roads to the modern pavements. A new method was recommended to categorize asphalt pavement materials into the three large families which may be further sub-divided according to their mechanical parameters. A unified asphalt pavement classification(UAPC) method was proposed and the worldwide asphalt pavements could be divided into six types through the new method. Based o n the UAPC method, 1087 asphalt pavement structures were classified and analyzed to explore the asphalt thickness variation. In order to evaluate asphalt pavement performance, the Chinese design specification was employed for analyzing lives of 29 high-volume pavements and 28 low-volume pavements. Through this research, it was found that:(1) in the past 100 years, asphalt pavement materials and structures had been becoming more and more strong;(2) asphalt layer thicknesses were various from 5 to 60 cm and the overall pavement thicknesses were various from 28 to 160 cm;(3) the long-life pavements in the other countries may become"shorter-life" pavements according to the prediction based on the Chinese specification.

关键词： Road engineering Asphalt pavement Materials classification Pavement life Structural classification Road evolution

Designing weakly and strongly solvating polymer electrolytes:Systematically boosting high-voltage lithium metal batteries

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susMat 2024年第4期4卷 50-64页

作者： Tianyi Wang Yimeng Zhang Xueyan Huang peifeng su Min Xiao Shuanjin Wang Sheng Huang Dongmei Han Yuezhong Meng The Key Laboratory of Low-carbon Chemistry&Energy Conservation of Guangdong Province State Key Laboratory of Optoelectronic Materials and TechnologiesSchool of Materials Science and EngineeringSun Yat-sen UniversityGuangzhouChina Department of Chemical Engineering Tsinghua UniversityBeijingChina School of Chemical Engineering and Technology Sun Yat-sen UniversityZhuhaiChina Institute of Chemistry Henan Provincial Academy of SciencesZhengzhouChina

Practical high-voltage lithium metal batteries hold promise for high energy density applications,but face stability challenges in electrolytes for both 4 V-class cathodes and lithium *** address this,we delve into the positive impacts of two crucial moieties in electrolyte chemistry:fluorine atom(-F)and cyano group(-CN)on the electrochemical performance of polyether electrolytes and lithium metal ***-bearing polyether electrolytes possess strong solvation,accelerating Li^(+)desolvation with minimal SEI *** polyether electrolytes possess weak solvation,and stabilize the lithium anode via preferential decomposition of F-segment,exhibiting nearly 6000-h stable cycling of lithium symmetric ***,the electron-withdrawing prop-erties of-F and-CN groups significantly bolster the high-voltage tolerance of copolymer electrolyte,extending its operational range up to 5 *** advance-ment enables the development of 4 V-class lithium metal batteries compatible with various cathodes,including 4.45 V LiCoO_(2),4.5 V LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2),and 4.2 V LiNi_(0.5)Co_(0.2)Mn_(0.3)O_(2).These findings provide insights into design prin-ciples centered around polymer components for high-performance polymer electrolytes.

关键词： cyano-bearing copolymer electrolyte fluorinated copolymer electrolyte high-voltage lithium metal battery in situ polymerization solvation

Revelation of intermolecular interactions of tryptamine-water dimer from neutral to cation

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Revelation of intermolecular interactions of tryptamine-wate...

A new valence bond based energy decomposition analysis scheme

第十三届全国量子化学会议

作者： Zongyuan Liu Wei Wu peifeng su The State Key Laboratory of Physical Chemistry of Solid surfaces Fujian Provincial Key Laboratory of Theoretical and Computatio nal Chemistryand College of Chemistry and Chemical EngineeringXiamen University

In this poster, we explore the physical origin of the triple H-bonds in tryptamine HO dimer using a series of qualitative and quantitive analysis schemes. The results of generalized Kohn-Sham energy decomposition analysis(GKS-EDA) show that upon ionization, three intermolecular H-bonds in the tryptamine-water conformer(A-HO) are retained. Furthermore, the variation of each H-bond arising from ionization is revealed. By intra-EDA, which is an extension of GKS-EDA for intramolecular interaction, the relative stability of the single H-bond conformer(H+-HO) compared to the triple H-bond conformer(A+-HO)is discussed.

关键词： hydrogen bond energy decomposition analysis intramolecular interaction

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A new valence bond based energy decomposition analysis schem...

Dissection of H-bonding interactions in glycolic acid-water dimer

第十三届全国量子化学会议

作者： Yang Zhang Sifeng Chen peifeng su Wei Wu The State Key Laboratory of Physical Chemistry of Solid surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen University

Valence bond（VB） theory,[1] which is one of the general theoretical approaches for chemical bonding, has been employed to the analysis of molecular interaction recently. [2,3] In this work, a new energy decomposition analysis（EDA） scheme is proposed with VB wave-function. The total interaction energy is decomposed into frozen,charge transfer, polarization terms with definitions of each based upon several intermediate VB reference states. Using this scheme, a new insight for cation-π interaction is explored.

关键词： Chemical bond VB theory Energy decomposition analysis

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Dissection of H-bonding interactions in glycolic acid-water ...

二氧化碳硅氢化及相关转化的均相催化体系研究进展

第十三届全国量子化学会议

作者： Dan Shen Quanli Gu peifeng su Wei Wu The State Key Laboratory of Physical Chemistry of Solid surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen University Chemistry Department University of Oklahoma

The hydrogen bonding interactions in a series of glycolic acid-small molecule complexes were studied by the generalized Kohn-Sham energy decomposition analysis（GKS-EDA）. It shows that the physical origin of these intermolecular hydrogen bonds are almost the same. Moreover, the anti-cooperativity and cooperativity between the intermolecular and intramolecular hydrogen bonds in these glycolic acid complexes are discussed, showing the different roles of hydrogen donor or acceptor in cooperative effects.

关键词： anti-cooperativity cooperativity energy decomposition analysis

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有机化学 2023年第10期43卷 3526-3543页

作者：苏沛锋倪金煜柯卓锋中山大学材料科学与工程学院、聚合物复合材料及功能材料教育部重点实验室广州510006 广东省光学化学品企业重点实验室广东茂名525000

利用二氧化碳作为C1原料进行硅氢化转化,是可持续性催化合成的重要方法之一.该方法能够将二氧化碳转化为不同氧化水平的高值化学品,例如甲酸、甲醛、甲醇和甲烷等.此外,胺可在特定的催化体系中与二氧化碳和硅烷多组分反应,实现基于二氧... 详细信息

利用二氧化碳作为C1原料进行硅氢化转化,是可持续性催化合成的重要方法之一.该方法能够将二氧化碳转化为不同氧化水平的高值化学品,例如甲酸、甲醛、甲醇和甲烷等.此外,胺可在特定的催化体系中与二氧化碳和硅烷多组分反应,实现基于二氧化碳硅氢化的N—H键酰基化和烷基化等转化.近年来,二氧化碳硅氢化领域的相关研究取得了显著的进展.综述了近三年来应用于二氧化碳硅氢化的主要均相催化体系的研究进展,介绍和总结催化剂的设计和相关催化性能,包括贵金属催化、廉价过渡金属催化、稀土金属催化、主族金属催化和无金属催化等催化体系,并讨论和展望了目前二氧化碳硅氢化的研究现状和潜在挑战.

关键词：二氧化碳硅氢化均相催化碳中和可持续性

基于完全活性空间自洽场的杂化多组态密度泛函方法λ-DFCAS

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高等学校化学学报 2021年第7期42卷 2218-2226页

作者：应富鸣计辰儒苏培峰吴玮厦门大学固体表面物理化学国家重点实验室福建省理论与计算化学重点实验室化学化工学院厦门361005

提出了一种杂化多组态密度泛函新方法——λ-DFCAS.在λ-DFCAS方法中,电子相关能被分为静态和动态相关能.静态相关能由多组态波函数方法完全活性空间自洽场(CASSCF)得到,而动态相关能由密度泛函理论方法描述.两种相关能的杂化比例由一... 详细信息

提出了一种杂化多组态密度泛函新方法——λ-DFCAS.在λ-DFCAS方法中,电子相关能被分为静态和动态相关能.静态相关能由多组态波函数方法完全活性空间自洽场(CASSCF)得到,而动态相关能由密度泛函理论方法描述.两种相关能的杂化比例由一个可调节的参数λ控制.参数λ的取值取决于分子体系的多组态特性,在0~1之间变化,从而使得λ-DFCAS可以应用于各种强相关分子体系.该方法能够以与CASSCF相当的计算代价获得接近完全活性空间二阶微扰(CASPT2)的计算精度,并具备了大小一致性.

关键词：完全活性空间自洽场方法密度泛函理论多组态电子相关