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Ionic dissociations of chlorosulfonic acid in microsolvated clusters: A density functional theory and ab initio MO study

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Science China Chemistry 2008年第4期51卷 305-315页

作者： li shujin TAO FuMing GU RenAo Department of Chemistry Suzhou UniversitySuzhou 215123China Department of Chemistry and Biochemistry California State UniversityFullertonCA 92834USA

Ionic dissociation of chlorosulfonic acid (HSO3Cl) in the molecular clusters HSO3Cl-(H2O)n (n = 1-4) and HSO3Cl-NH3-(H2O)n (n = 0-3) was investigated by density functional theory and ab initio molecular orbital theory. The equilibrium structures, binding energies, and thermodynamic properties, such as relative enthalpy and relative Gibbs free energy, and were calculated using the hybrid density func- tional (B3LYP) method and the second order M?ller-Plesset approximation (MP2) method with the 6-311++G** basis set. Chlorosulfonic acid was found to require a minimum of three water molecules for ionization to occur and at least one water molecule to protonate ammonia. The corresponding clusters with fewer water molecules were found to be strongly hydrogen-bonded. The related properties and acid strength of chlorosulfonic acid were discussed and compared to the acid strengths of perchloric acid and sulfuric acid in the context of clusters with ammonia and water. The relative stabilities of these clusters were also investigated.

关键词： chlorosulfonic acid molecular cluster density functional theory ab initio method

Theoretical study of mechanism and kinetics for the addition of hydroxyl radical to phenol

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Science China Chemistry 2012年第2期55卷 270-276页

作者： WU PengZhen li Jian li shujin TAO Fu-Ming College of Chemistry Chemical Engineering and Materials Science Soochow University Suzhou 215123 China Departments of Chemistry and Biochemistry California State University Fullerton CaliJbrnia 92834 USA

The reaction mechanism and kinetics for the addition of hydroxyl radical （OH） to phenol have been investigated using the hybrid density functional （B3LYP） method with the 6-31＋＋G（2dp, 2dr） basis set and the complete basis set （CBS） method using APNO basis sets, respectively. The equilibrium geometries, energies, and thermodynamics properties of all the stationary points along the addition reaction pathway are calculated. The rate constants and the branching ratios of each channel are evaluated using classical transition state theory （TST） in the temperature range of 210 to 360 K, to simulate temperatures in all parts of the troposphere. The ortho addition pathway is dominant and accounts for 99.8%-96.7% of the overall adduct products from 210 to 360 K. The calculated rate constants are in good agreement with existing experimental values. The addition reaction is irreversible.

关键词： phenol hydroxyl radical addition reaction quantum chemistry calculation transition state theory

Attributes reduct and decision rules optimization based on maximal tolerance classification in incomplete information systems with fuzzy decisions

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Journal of Systems Engineering and Electronics 2010年第6期21卷 995-999页

作者： Fang Yang Yanyong Guan shujin li Lei Du School of Science University of Jinan Jinan 250022 P. R. China Department of Computer Qilu Normal University Jinan 250013 E R. China

A new approach to knowledge acquisition in incomplete information system with fuzzy decisions is proposed. In such incomplete information system, the universe of discourse is classified by the maximal tolerance classes, and fuzzy approximations are defined based on them. Three types of relative reducts of maximal tolerance classes are then proposed, and three types of fuzzy decision rules based on the proposed attribute description are defined. The judgment theorems and approximation discernibility functions with respect to them are presented to compute the relative reduct by using Boolean reasoning techniques, from which we can derive optimal fuzzy decision rules from the systems. At last, three types of relative reducts of the system and their computing methods are given.

关键词： rough sets information systems maximal tolerance class attribute reduct decision rules.

Analysis of the Properties and Anti-Seepage Mechanism of PBFC Slurry in Landfill

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Structural Durability & Health Monitoring 2017年第2期11卷 169-190页

作者： Guozhong Dai Jia Zhu Guicai Shi Yanmin Sheng shujin li School of Civil Engineering&Architecture Changzhou Institute of Technology666 Liaohe RoadChangzhou213032P.R.China

As the landfill leachate has strong pollution on the underground water,surface water and *** paper develops the formula of impervious slurry with low permeability,good durability,strong adsorption and retardant based on the bentonite which is modified by polyvinyl *** the simulation experiment,the optimum formula of polyvinyl alcohol is 0.2%.Its osmotic coefficient for 28 days is 0.53×10^-8~1.86×10^-8 cm/s and compressive strength is 0.5~1.5 MPa as *** paper study on the retardant rule of the consolidation of slurry against the pollution in the leachate by self-made percolation *** experiment shows that the retardant rate of the consolidation against inorganic pollutants and organic pollutants is over 85% and the retardant rate against heavy metal ion such as Hg and Pb is above 99%.The slurry has the characteristics of low permeability,high retardant against pollution,good durability and plasticity,no chemical additives,no pollution,wide source of raw materials and good economy which determine it can be used to new landfill or existing landfill,building foundation pit and water conservancy project.

关键词： Waste landfill anti-seepage slurry seepage resistance adsorption property corrosion resistance durability mechanical property

liMP-2 enhances cancer stem-like cell properties by promoting autophagy-induced GSK3β degradation in head and neck squamous cell carcinoma

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International Journal of Oral Science 2023年第2期15卷 304-317页

作者： Yuantong liu shujin li Shuo Wang Qichao Yang Zhizhong Wu Mengjie Zhang Lei Chen Zhijun Sun The State Key Laboratory Breeding Base of Basic Science of Stomatology(Hubei-MOST)&Key Laboratory for Oral Biomedicine Ministry of Education School and Hospital of StomatologyWuhan UniversityWuhanChina Department of Oral Maxillofacial-Head Neck Oncology School and Hospital of StomatologyWuhan UniversityWuhanChina

Cancer stem cell-like cells(CSCs)play an integral role in the heterogeneity,metastasis,and treatment resistance of head and neck squamous cell carcinoma(HNSCC)due to their high tumor initiation capacity and ***,we identified a candidate gene named liMP-2 as a novel therapeutic target regulating HNSCC progression and CSC *** high expression of liMP-2 in HNSCC patients suggested a poor prognosis and potential immunotherapy resistance.

关键词： GSK3β squamous Cancer

FOREIGN CURRENCY OPTION PRICING WITH PROPORTIONAL TRANSACTION COSTS

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Applied Mathematics(A Journal of Chinese Universities) 2006年第4期21卷 383-396页

作者： li shujin li Shenghong Department of Mathematics Zhejiang University Hangzhou 310027 China. Jiangsu Teachers University of Technology Changzhou 213001 China.

The purpose of present work is to examine the financial problem of finding the universal reservation prices of a European call option written on exchange rate when there is proportional transaction costs of trading foreign currency in the market. An approach is suggested to compute the reservation bid-ask price of foreign currency call option based on maximizing the investor＇s expected utility. Option prices are determined from the investor＇s basic portfolio selection problem, without the need to solve a more complex optimization problem involving the insertion of the option payoffs into the terminal value function. Option prices are computed numerically in a Markov chain approximation for the case of exponential utility. Numerical results show that the option price bounds are almost independent of the alternative risk aversion parameter, but the bounds of NT region becomes narrower and the range of values of the initial holding for which the fair price lies within the bid-ask spread is shifted to a lower value when the risk aversion parameter increases.

关键词： exchange rate proportional transaction costs utility function optimal strategy.

Demonstration of safety characteristics and effects on gut microbiota of Lactobacillus gasseri HMV18

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Food Science and Human Wellness 2024年第2期13卷 611-620页

作者： Xianxian Jia Miaomiao Jia Xiang Gao Xiang li Mengyuan Wang Shengqiang Du Rui Huang Xiaotong li Jun Zhang shujin li Chunling Ma Yan Zhang Bin Cong Department of Pathogen Biology Institute of basic MedicineHebei Medical UniversityShijiazhuang 050017China Research Unit of Digestive Tract Microecosystem Pharmacology and Toxicology Chinese Academy of Medical SciencesShijiazhuang 050017China Institute of Basic Medicine Hebei Medical UniversityShijiazhuang 050017China College of Forensic Medicine Hebei Key Laboratory of Forensic MedicineCollaborative Innovation Center of Forensic Medical Molecular IdentificationHebei Medical UniversityShijiazhuang 050017China Hebei Food Safety Key Laboratory Hebei Food Inspection and Research InstituteShijiazhuang 050227China

Human normal flora is a source of *** safety characteristics of a specific isolate determine its application in foods or *** food-borne-pathogen antagonist strain Lactobacillus gasseri HMV18 is one of the isolates from normal human *** this work,we assessed the in vitro pH tolerance,bile tolerance,biogenic amine production,mucin utilization,and safety of in vivo administration to mice to evaluate general health,organ-body weight index,organ histopathological change,whether *** HMV18 can colonize in the gut or modulate the gut microbiota after oral *** results suggest that *** HMV18 can tolerate pH 3 for 2 h,3%bile for 3 h,biogenic amine negative,mucin usage negative,does not encode verified toxins,and cause no visible change in mice's *** HMV18 might not colonize in mice's gut,but can significantly affect the structure of gut microbiota.A bibliographical survey suggested that there were as few as 8 opportunistic infection cases from 1984 to 2022 and that the possibility for *** to cause infection is relatively ***,this work provides a basis for the foods or drugs application of *** HMV18 and gives a map of experiments for the safety assessment of probiotics.

关键词： Probiotics Lactobacillus gasseri Safety assessment Gut microbiota

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m^(1)A inhibition fuels oncolytic virus-elicited antitumor immunity via downregulating MYC/PD-L1 signaling

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International Journal of Oral Science 2024年第3期16卷 486-498页

作者： shujin li Tian Feng Yuantong liu Qichao Yang An Song Shuo Wang Jun Xie Junjie Zhang Bifeng Yuan Zhijun Sun State Key Laboratory of Oral&Maxillofacial Reconstruction and Regeneration Key Laboratory of Oral Biomedicine Ministry of EducationHubei Key Laboratory of StomatologySchool&Hospital of StomatologyFrontier Science Center for Immunology and MetabolismTaikang Center for Life and Medical SciencesWuhan UniversityWuhanChina School of Public Health Wuhan UniversityWuhanChina State Key Laboratory of Virology Medical Research InstituteWuhan UniversityWuhanChina Department of Oral Maxillofacial-Head Neck Oncology School and Hospital of StomatologyWuhan UniversityWuhanChina

N^(1)-methyladenosine(m^(1)A)RNA methylation is critical for regulating mRNA translation;however,its role in the development,progression,and immunotherapy response of head and neck squamous cell carcinoma(HNSCC)remains largely *** Tgfbr1 and Pten conditional knockout(2cKO)mice,we found the neoplastic transformation of oral mucosa was accompanied by increased m^(1)A modification *** of m^(1)A-associated genes identified TRMT61A as a key m^(1)A writer linked to cancer progression and poor ***,TRMT61A-mediated tRNA-m^(1)A modification promotes MYC protein synthesis,upregulating programmed death-ligand 1(PD-L1)***,m^(1)A modification levels were also elevated in tumors treated with oncolytic herpes simplex virus(oHSV),contributing to reactive PD-L1 *** m^(1)A inhibition sustained oHSV-induced antitumor immunity and reduced tumor growth,representing a promising strategy to alleviate *** findings indicate that m^(1)A inhibition can prevent immune escape after oHSV therapy by reducing PD-L1 expression,providing a mutually reinforcing combination immunotherapy approach.

关键词： immunity sustained representing

基于卷积神经网络和多标签分类的复杂结构损伤诊断

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建筑科学与工程学报 2025年第1期42卷 101-111页

作者：李书进杨繁繁张远进武汉理工大学土木工程与建筑学院湖北武汉430070 武汉理工大学安全科学与应急管理学院湖北武汉430070

为研究复杂空间框架节点损伤识别问题,利用多标签分类的优势,构建了多标签单输出和多标签多输出两种卷积神经网络模型,用于框架结构节点损伤位置的判断和损伤程度诊断。针对复杂结构损伤位置判断时工况多、识别准确率不高等问题,提出了... 详细信息

为研究复杂空间框架节点损伤识别问题,利用多标签分类的优势,构建了多标签单输出和多标签多输出两种卷积神经网络模型,用于框架结构节点损伤位置的判断和损伤程度诊断。针对复杂结构损伤位置判断时工况多、识别准确率不高等问题,提出了一种能对结构进行分层(或分区)处理并同时完成损伤诊断的多标签多输出卷积神经网络模型。分别构建了适用于多标签分类的浅层、深层和深层残差多输出卷积神经网络模型,并对其泛化性能进行了研究。结果表明:提出的模型具有较高的损伤诊断准确率和一定的抗噪能力,特别是经过分层(分区)处理后的多标签多输出网络模型更具高效性,有更快的收敛速度和更高的诊断准确率;利用多标签多输出残差卷积神经网络模型可以从训练工况中提取到足够多的损伤信息,在面对未经过学习的工况时也能较准确判断各节点的损伤等级。

关键词：损伤诊断卷积神经网络多标签分类框架结构深度学习