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Recent advances in quantum chemistry calculations of large molecules

中国化学会第九届全国量子化学学术会议

作者： chungen liu, Congjie Zhang, haibo ma, yuansheng jiang institute of theoretical and computational chemistry, key laboratory of mesoscopic chemistry of moe, department of chemistry, nanjing university, nanjing, 210093

＜正＞A lot of non-Kekule benzenoid hydrocarbons with two or more radical centers are investigated using the semi-empirical valence bond （VB） model to study the ferromagnetic radical couplings within these systems. The VB model is solved with the density matrix renormalization group （DMRG） technique. The energy gap of the high and low spin states is presented along with the details of the spin distribution in high spin state. Results are compared carefully with those of

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Recent advances in quantum chemistry calculations of large m...

网络科学理论与方法在旅游领域中的应用:研究进展与展望

中国化学会第九届全国量子化学学术会议

作者： Shuhua Li,yuansheng,jiang department of chemistry, institute of theoretical and computational chemistry, Lab of mesoscopic chemistry, nanjing university, nanjing 210093

＜正＞In this talk, we will review some new advances in algorithms for semiempirical and ab initio calculations of large molecules. Within the semiempirical valence-bond （VB） or Pariser-Parr-Pople （PPP） models, the density matrix renormalization group （DMRG） method has been introduced and developed to obtain near-exact energies or other quantities, which can be used to understand many properties of a number of quasi-one-dimensional large （even infinite） conjugated systems. For general systems of quite large size, the block-correlated coupled cluster （BCCC） method, developed by us, has been demonstrated to yield satisfactory VB ground-state energies. Within the ab initio

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地球信息科学学报 2024年第2期26卷 259-273页

作者：郑允豪张毅牟乃夏蒋琪刘瑜北京大学地球与空间科学学院遥感与地理信息系统研究所北京100871 山东科技大学测绘与空间信息学院青岛266590 中国海洋大学信息科学与工程学部青岛266100

网络科学为全面探索旅游领域中各研究对象间的动态关系结构提供了有力支撑,打破了传统研究缺乏系统性思维的局限,对于进一步理解旅游业的运行规律具有重要意义。近年来随着旅游业的数字化变革,旅游信息变得更具灵活性与可扩展性,大幅提... 详细信息

网络科学为全面探索旅游领域中各研究对象间的动态关系结构提供了有力支撑,打破了传统研究缺乏系统性思维的局限,对于进一步理解旅游业的运行规律具有重要意义。近年来随着旅游业的数字化变革,旅游信息变得更具灵活性与可扩展性,大幅提高了网络科学理论与方法在旅游领域中的应用可行性。本文对与网络科学理论与方法在旅游领域中的应用研究相关的学术论文进行了系统梳理,并通过多尺度的视角归纳该领域的核心研究内容。本文首先概述了相关理论基础和应用现状,之后根据不同观测尺度下的旅游领域网络现象进行研究进展总结,具体为:微观尺度关注于目标旅游行动者的交互属性,介观尺度关注于旅游行动者的聚集现象,宏观尺度关注于旅游行动者网络的全局拓扑结构特征。在此基础上,本文指出了当前研究存在的问题(如数据可靠性、成果可解释性等),并对相关研究在当前的大数据时代与复杂性科学新纪元背景下的未来发展方向(如多尺度研究框架、多层网络等)进行了梳理,从而为后续研究提供思路。

关键词：旅游研究网络科学系统论信息化旅游管理社会网络复杂性

基于电子舌和代谢组学评价不同等级滇红茶汤非挥发性差异组分

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中国食品学报 2024年第6期24卷 354-368页

作者：谢佳灵陈佳瑜袁海波王立磊杨艳芹江用文中国农业科学院茶叶研究所农业部茶树生物学与资源利用重点实验室杭州310008 安徽农业大学茶树生物学与资源利用国家重点实验室合肥230036

茶汤滋味是评价茶汤品质以及划分茶叶等级的重要因子之一。为了探明不同等级滇红工夫红茶茶汤差异的关键组分,本研究采用感官审评、电子舌和超高效液相色谱-四极杆静电场轨道阱高分辨质谱技术,对不同等级滇红工夫红茶汤品质进行研究。... 详细信息

茶汤滋味是评价茶汤品质以及划分茶叶等级的重要因子之一。为了探明不同等级滇红工夫红茶茶汤差异的关键组分,本研究采用感官审评、电子舌和超高效液相色谱-四极杆静电场轨道阱高分辨质谱技术,对不同等级滇红工夫红茶汤品质进行研究。结果表明:依据感官审评12个滇红茶汤可分为优质组、良好组、劣质组3组。电子舌分类结果与感官审评相一致,且电子舌对应不同滋味属性的传感器对3组茶汤的响应度各有不同。采用超高效液相色谱-四极杆静电场轨道阱高分辨质谱技术对其进行代谢组学研究,共检出116个化合物,包括氨基酸及其衍生物类26个,儿茶素类及其聚合物类15个,酚酸类16个,核苷酸及其衍生物类15个,黄酮(醇)及其糖苷类20个,生物碱类6个,有机酸类11个,糖类2个以及其它类5个。利用正交偏最小二乘回归分析,3组滇红茶汤得到良好区分(R^(2)Y=0.985,Q^(2)=0.902)。此外,基于VIP>1.2和显著性P<0.05,共筛选出7个影响不同等级茶汤的关键差异性组分,即:精氨酸、没食子儿茶素、表儿茶素、尿酸、脱落酸、烟酸、腺苷-5'-二磷酸。研究结果为不同等级的滇红茶汤品质评价和质量控制提供一定的理论支撑。

关键词：电子舌代谢组学滇红茶汤非挥发性组分

基于多目标遗传算法的斜盘式轴向柱塞泵低脉动结构优化设计

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工程设计学报 2024年第2期31卷 160-167页

作者：谢海波洪昊岑王柏村姜伟杨华勇浙江大学高端装备研究院浙江杭州310014 浙江大学流体动力基础件与机电系统全国重点实验室浙江杭州310058 华中科技大学智能制造装备与技术全国重点实验室湖北武汉430074

由于轴向柱塞泵的非对称结构特性,其输出压力和输出流量存在脉动特性,对液压系统的输出稳定性和可靠性造成影响,因此提出了一种基于多目标遗传算法的斜盘式轴向柱塞泵低脉动结构优化设计方法。首先,通过CFD(computational fluid dynami... 详细信息

由于轴向柱塞泵的非对称结构特性,其输出压力和输出流量存在脉动特性,对液压系统的输出稳定性和可靠性造成影响,因此提出了一种基于多目标遗传算法的斜盘式轴向柱塞泵低脉动结构优化设计方法。首先,通过CFD(computational fluid dynamics,计算流体动力学)仿真分析方法,对轴向柱塞泵上/下死点位的压力-流量脉动的产生机理进行了分析;其次,对阻尼槽结构参数对轴向柱塞泵输出压力-流量脉动的影响规律进行了分析,构建了阻尼槽结构的多目标优化模型;最后,求解了低脉动阻尼槽结构。优化后的结构参数:阻尼槽半径为2.21 mm,阻尼槽长度为10.32 mm,阻尼槽错配角为16.54°。优化后压力脉动率为0.59%,相比于优化前的0.75%降低了0.16%,脉动幅值为0.25 MPa;优化后流量脉动率为12.02%,相比于优化前的5.61%降低了43.59%。研究结果为轴向柱塞泵低脉动结构的优化设计提供了有效的理论支持和实践指导。

关键词：轴向柱塞泵配流盘阻尼槽多目标优化低脉动

Pneumatic Jet-control Valve for Dual Circulating Fluidized Beds

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Journal of Thermal Science 2015年第6期24卷 574-582页

作者： jiang haibo DONG Pengfei ZHU Zhiping WANG Kun ZHANG Yukui LU Qinggang university of Chinese Academy of Sciences institute of Engineering Thermophysics Chinese Academy of Sciences

With the rapid development of circulating fluidized bed(CFB)technology in different fields,the disadvantages of conventional non-mechanical valves are becoming more apparent,and they are not suitable to be used in complex CFB *** this paper,a novel non-mechanical valve named the jet-control valve is presented which can avoid the fluidization of solid *** feasibility and performance characteristics of the new valve are investigated with a cold-model dual *** results show that compared with the conventional non-mechanical valve,the jet-control valve can transfer solid particles steadily over a larger range,prevent artesian flow,and improve the leakage *** effects of the operating parameters and structural parameters on the minimum aeration velocity,solid flow rate,and maximum solid flow rate are studied.A two-valve model is proposed to explain the transport capacity of the valve for one jet pipe.A semi-theoretical expression is obtained based on the experimental data with a maximum deviation of 30%providing useful guide for scaling-up the design.

关键词： jet-control valve circulating fluidized bed two-valve model

基于3D空间点云模型的轴向柱塞泵配流盘过流面积计算方法

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机电工程 2024年第5期41卷 886-893页

作者：郭志敏戴海曙翟江吴东伟徐楠谢海波林德液压(中国)有限公司山东潍坊261205 潍柴动力股份有限公司山东潍坊261205 浙江大学高端装备研究院浙江杭州310014 流体动力与机电系统国家重点实验室浙江大学浙江杭州310001

在轴向柱塞泵的工作过程中,通过配流盘进行高低压的循环切换,而配流盘的过流面积是影响柱塞泵内部压力平稳过渡的重要参数。为了完成对配流结构过流面积的求解计算,提出了一种基于多维流场点云的过流面积计算方法。首先,对配流盘流场的... 详细信息

在轴向柱塞泵的工作过程中,通过配流盘进行高低压的循环切换,而配流盘的过流面积是影响柱塞泵内部压力平稳过渡的重要参数。为了完成对配流结构过流面积的求解计算,提出了一种基于多维流场点云的过流面积计算方法。首先,对配流盘流场的点云化过程进行了理论分析,得到了点云化处理的实施方法;然后,对配流盘三维流域模型进行了系列修正,提出了缓冲槽连通阶段模型的修正方法,提高了过流面积计算的准确性;最后,对不同配流阶段的过流面积进行了计算,并与理论测量所得结果以及采用计算流体力学(CFD)数值模拟方法所得的结果,分别进行了对比。计算结果表明:基于多维流场点云的过流面积识别算法求得的过流面积峰值大小为174.5 mm 2,而理论测量值的大小为177.5 mm 2;二者的相对误差率大约为1.7%;而与基于CFD方法所得结果的整体相对误差率,大约在5%以内。研究结果表明:采用该方法,能够直接且较精准地完成对配流盘过流面积的求解与计算,有效地简化了过流面积变换趋势的求解过程。

关键词：轴向柱塞泵配流盘点云模型过流面积计算计算流体力学缓冲槽

theoretical study of interactions between human adult hemoglobin and acetate ion by polarizable force field and fragmentation quantum chemistry methods

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Science China chemistry 2009年第11期52卷 1925-1931页

作者： YAN XiuFen jiang Nan ma Jing School of chemistry and Chemical Engineering Institute of Theoretical and Computational ChemistryKey Laboratory of Mesoscopic Chemistry of MOENanjing UniversityNanjing 210093China

A series of theoretical approaches,including conventional FF03 and FF03-based polarization model,as well as the generalized energy-based fragmentation(GEBF) quantum chemistry method,have been applied to investigate the interactions between acetate ion(CH3COO-) and the α-subunit of human adult hemoglobin(designated as Hb-α) at four binding sites(Lys16,Lys90,Arg92,and Lys127),*** FF03-based polarizable force fields show that the interaction energies between the CH3COO-group and Hb-α follow the trend of Arg92>Lys127>Lys90>*** complexation of CH3COO-with Hb-α is governed by the long-range electrostatic interactions and steric effect.

关键词： polarization model fragmentation QM method hemoglobin interaction

CEPC Technical Design Report

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Radiation Detection Technology and Methods 2024年第1期8卷 I0003-I0016,1-1091页

作者： Waleed Abdallah Tiago Carlos Adorno de Freitas Konstantin Afanaciev Shakeel Ahmad Ijaz Ahmed Xiaocong Ai Abid Aleem Wolfgang Altmannshofer Fabio Alves Weiming An Rui An Daniele Paolo Anderle Stefan Antusch Yasuo Arai Andrej Arbuzov Abdesslam Arhrib Mustafa Ashry Sha Bai Yu Bai Yang Bai Vipul Bairathi Csaba Balazs Philip Bambade Yong Ban Tripamo Bandyopadhyay Shou-Shan Bao Desmond P.Barber Ayse Bat Varvara Batozskaya Subash Chandra Behera Alexander Belyaev Michele Bertucci Xiao-Jun Bi Yuanjie Bi Tianjian Bian Fabrizio Bianchi Thomas Biekotter Michela Biglietti Shalva Bilanishvili Deng Binglin Denis Bodrov Anton Bogomyagkov Serge Bondarenko Stewart Boogert maarten Boonekamp marcello Borri Angelo Bosotti Vincent Boudry Mohammed Boukidi Igor Boyko Ivanka Bozovic Giuseppe Bozzi Jean-Claude Brient Anastasiia Budzinskaya masroor Bukhari Vladimir Bytev Giacomo Cacciapaglia Hua Cai Wenyong Cai Wujun Cai Yijian Cai Yizhou Cai Yuchen Cai Haiying Cai Huacheng Cai Lorenzo Calibbi Junsong Cang Guofu Cao Jianshe Cao Antoine Chance Xuejun Chang Yue Chang Zhe Chang Xinyuan Chang Wei Chao Auttakit Chatrabhuti Yimin Che Yuzhi Che Bin Chen Danping Chen Fuqing Chen Fusan Chen Gang Chen Guoming Chen Hua-Xing Chen Huirun Chen Jinhui Chen Ji-Yuan Chen Kai Chen mali Chen Mingjun Chen Mingshui Chen Ning Chen Shanhong Chen Shanzhen Chen Shao-Long Chen Shaomin Chen Shiqiang Chen Tianlu Chen Wei Chen Xiang Chen Xiaoyu Chen Xin Chen Xun Chen Xurong Chen Ye Chen Ying Chen Yukai Chen Zelin Chen Zilin Chen Gang Chen Boping Chen Chunhui Chen Hok Chuen Cheng Huajie Cheng Shan Cheng Tongguang Cheng Yunlong Chi Pietro Chimenti Wen Han Chiu Guk Cho Ming-Chung Chu Xiaotong Chu Ziliang Chu Guglielmo Coloretti Andreas Crivellin Hanhua Cui Xiaohao Cui Zhaoyuan Cui Brunella D'Anzi Ling-Yun Dai Xinchen Dai Xuwen Dai Antonio De maria Nicola De Filippis Christophe De La Taille Francesca De Mori Chiara De Sio Elisa Del Core Shuangxue Deng Wei-Tian Deng Zhi Deng Ziyan Deng Bhupal Dev Tang Dewen Biagio Di Micco Ran Ding Siqin Dingl Yadong Ding Haiyi Dong Jianin AGH university of Science and Technology Faculty of Physics and Applied Computer ScienceKrakow Anhui university HefeiAnhui Applied Physics department Federal Urdu University of ArtsScience and TechnologyIslamabad Banaras Hindu university Institute of ScienceVaranasi Bandirma Onyedi Eylul university Bandirma Beihang university Beijing Beijing computational Science Research Center Beijing Beijing Conveyi LTD Beijing Beijing Glass Research institute Co. LtdBeijing Beijing institute of Technology Beijing Beijing Normal university Beijing Brown university ProvidenceRI Budker institute of Nuclear Physics Novosibirsk Cadi Ayyad university Laboratory of Fundamental and Applied PhysicsPolydisciplinary FacultyMarrakech Cairo university Giza Center for Theory and Computation National Tsing Hua UniversityHsinchu Central China Normal university WuhanHubei Central South university ChangshaHunan Centro de Fisica Teorica de Particulas Universidade Tecnica de LisboaLisboa Chengdu KaitengSifang Digital Radio&TV Equipment Co. LtdChengduSichuan China academy of engineering physics MianyangSichuan China building materials academy Beijing China Center of Advanced Science and Technology Beijing China institute of Atomic Energy Beijing China Jiliang university HangzhouZhejiang China Nuclear Instrument CO. LTDBeijing China university of Geosciences Beijing China university of Geosciences WuhanHubei China university of Mining and Technology XuzhouJiangsu China West Normal university NanchongSichuan Chongqing university Department of PhysicsChongqing Chulalongkorn university Bangkok City university of Hong Kong Department of PhysicsHong Kong Cockcroft institute Daresbury Cornell university IthacaNY CPPM(AMU/IPhU&CNRS/INP) Marseille Dalian Minzu university DalianLiaoning Dalian university of Technology Department of PhysicsDalian Deutsches Elektronen-Synchrotron DESY Hamburg Dzhelepov laboratory of Nuclear Problems of Joint institute for Nuclear Research(DLNP JINR) Dubna East China university Of Science And Technol

The Circular Electron Positron Collider(CEPC)is a large scientific project initiated and hosted by China,fostered through extensive collaboration with international *** complex comprises four accelerators:a 30 GeV Linac,a 1.1 GeV Damping Ring,a Booster capable of achieving energies up to 180 GeV,and a Collider operating at varying energy modes(Z,W,H,and tt).The Linac and Damping Ring are situated on the surface,while the subterranean Booster and Collider are housed in a 100 km circumference underground tunnel,strategically accommodating future expansion with provisions for a potential Super Proton Proton Collider(SPPC).The CEPC primarily serves as a Higgs *** its baseline design with synchrotron radiation(SR)power of 30 MW per beam,it can achieve a luminosity of 5×10^(34)cm^(-2)s^(-1)per interaction point(IP),resulting in an integrated luminosity of 13 ab^(-1)for two IPs over a decade,producing 2.6 million Higgs *** the SR power to 50 MW per beam expands the CEPC's capability to generate 4.3 million Higgs bosons,facilitating precise measurements of Higgs coupling at sub-percent levels,exceeding the precision expected from the HL-LHC by an order of *** Technical Design Report(TDR)follows the Preliminary Conceptual Design Report(Pre-CDR,2015)and the Conceptual Design Report(CDR,2018),comprehensively detailing the machine's layout,performance metrics,physical design and analysis,technical systems design,R&D and prototyping efforts,and associated civil engineering ***,it includes a cost estimate and a preliminary construction timeline,establishing a framework for forthcoming engineering design phase and site selection *** is anticipated to begin around 2027-2028,pending government approval,with an estimated duration of 8 *** commencement of experiments and data collection could potentially be initiated in the mid-2030s.

关键词： initiated exceeding precise