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Theoretical Investigations on Photodissociation Dynamics of Deuterated Alkyl Halides CD_(3)CH_(2)F

chinese Journal of Chemical Physics 2022年第3期35卷 431-442,I0001页

作者： Shuangfei Gu chih-hao chin Tong Zhu John Zeng Hui Zhang Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200122China Department of Chemistry New York UniversityNew York 10003USA

The product branching ratio between different products in multichannel reactions is as important as the overall rate of reaction,both in terms of practical applications(*** of combustion or atmosphere chemistry)in understanding the fundamental mechanisms of such chemical reactions.A global ground state potential energy surface for the dissociation reaction of deuterated alkyl halide CD_(3)CH_(2)F was computed at the CCSD(T)/CBS//B3 LYP/aug-cc-p VDZ level of theory for all *** decomposition of CD_(3)CH_(2)F is controversial concerning C-F bond dissociation reaction and molecular(HF,DF,H_(2),D_(2),HD)elimination ***-Kassel-Marcus(RRKM)calculations were applied to compute the rate constants for individual reaction steps and the relative product branching ratios for the dissociation products were calculated using the steady-state *** the different energies studied,the RRKM method predicts that the main channel for DF or HF elimination from1,2-elimination of CD_(3)CH_(2)F is through a four-center transition state,whereas D_(2) or H_(2) elimination from 1,1-elimination of CD_(3)CH_(2)F occurs through a direct three-center *** 266,248,and 193 nm photodissociation,the main product CD_(2)CH_(2)+DF branching ratios are computed to be 96.57%,91.47%,and 48.52%,respectively;however,at 157 nm photodissociation,the product branching ratio is computed to be 16.11%.Based on these transition state structures and energies,the following photodissociation mechanisms are suggested:at 266,248,193 nm,CD_(3)CH_(2)F→absorption of a photon→TS5→the formation of the major product CD_(2)CH_(2)+DF;at 157 nm,CD_(3)CH_(2)F→absorption of a photon→D/F interchange of TS1→CDH_(2)CDF→H/F interchange of TS2→CHD_(2)CHDF→the formation of the major product CHD_(2)+CHDF.

关键词： Potential energy surface Photodissociation dynamics Reaction mechanism Rate constant Branching ratio

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Reaction Mechanism and Product Branching Ratios of OH+C2H3F Reaction:A Theoretical Study

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chinese Journal of Chemical Physics 2020年第2期33卷 203-209,I0003页

作者： chih-hao chin Tong Zhu John Zeng-Hui Zhang School of Chemistry and Molecular Engineering East China Normal UniversityShanghai 200062China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062China Department of Chemistry New York UniversityNew York 10003United States of America

Ab initio CCSD(T)/CBS//B3LYP/6-311G(d,p)calculations of the potential energy surface for possible dissociation channels of HOC2H3F,as well as Rice-Ramsperger-Kassel-Marcus(RRKM)calculations of rate constants,were carried out,in order to predict statistical product branching ratios in dissociation of HOC2H3F at various internal *** most favorable reaction pathway leading to the major CH2CHO+HF products is as the following:OH+C2H3F→i2→TS14→i6→TS9→i3→TS3→CH2CHO+HF,where the rate-determining step is HF elimination from the CO bridging position via TS11,lying above the reactants by 3.8 kcal/*** CH2O+CH2F products can be formed by F atom migration from Cαto Cβposition via TS14,then H migration from O to Cαposition via TS16,and C-C breaking to form the products via TS5,which is 1.8 kcal/mol lower in energy than the reactants,and 4.0 kcal/mol lower than TS11.

关键词： Ab initio Potential energy surface Reaction mechanism Rice-Ramsperger-Kassel-Marcus Branching ratio

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High glucose reduces Nrf2-dependent cRAGE release and enhances inflammasome-dependent IL-1βproduction in monocytes:the modulatory effects of EGCG

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Food Science and Human Wellness 2024年第3期13卷 1531-1542页

作者： Chi-hao Wu Yin-Hsuan Chang chin-Lin Hsu Sheng-Yi Chen Gow-chin Yen Graduate Programs of Nutrition Science School of Life ScienceTaiwan Normal UniversityTaipei 106209TaiwanChina Department of Food Science and Biotechnology Chung Hsing UniversityTaichung 40227TaiwanChina School of Nutrition Chung Shan Medical UniversityTaichung 40201TaiwanChina

Soluble receptor for advanced glycation end products(sRAGE)acts as a decoy sequestering of RAGE ligands,thus preventing the activation of the ligand-RAGE axis linking human ***,the molecular mechanisms underlying sRAGE remain *** this study,THP-1 monocytes were cultured in normal glucose(NG,5.5 mmol/L)and high glucose(HG,15 mmol/L)to investigate the effects of diabetesrelevant glucose concentrations on sRAGE and interleukin-1β(IL-1β)*** modulatory effects of epigallocatechin gallate(EGCG)in response to HG challenge were also *** enhanced intracellular reactive oxygen species(ROS)generation and RAGE *** secretion of sRAGE,including esRAGE and cRAGE,was reduced under HG conditions,together with the downregulation of a disintegrin and metallopeptidase 10(ADAM10)and nuclear factor erythroid 2-related factor 2(Nrf2)nuclear ***,the HG effects were counteracted by siRAGE and exacerbated by *** immunoprecipitation results showed that Nrf2 binding to the ADAM10 promoter and HG interfered with this *** data reinforce the notion that RAGE and Nrf2 might be sRAGE-regulating *** HG conditions,the treatment of EGCG reduced ROS generation and RAGE ***-stimulated cRAGE release was likely caused by the upregulation of the Nrf2-ADAM10 *** inhibited HG-mediated NLRP3 inflammasome activation at least partly by stimulating sRAGE,thereby reducing IL-1βrelease.

关键词： Epigallocatechin gallate(EGCG) Inflammasome Nuclear factor erythroid 2-related factor 2(Nrf2) Receptor for advanced glycation end products(RAGE) Soluble RAGE(sRAGE)

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Study of the multi-physics field-coupled model of the two-stage electrostatic precipitator

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Building Simulation 2024年第3期17卷 387-398页

作者： Wenjia hao Yu Guo Yukun Wang Tao Yu hao Gao Zhengwei Long Tianjin Key Laboratory of Indoor Air Environmental Quality Control School of Environmental Science and EngineeringTianjin UniversityWeijin Road 92Tianjin300072China Wuhan Second Ship Design and Research Institute WuhanChin

The two-stage electrostatic precipitator is widely used to purify oil mist ***,there is limited research on the influences of relative humidity,particle deposition characteristics,and the generation of gaseous ***,this paper established a numerical model of the electrostatic oil mist purifier and applied it to a two-stage electrostatic *** the model was used to investigate the corona discharge characteristics under different relative humidity conditions in the charged zone,the particle deposition characteristics,the purification efficiency,the ozone concentration distribution,and the oil vapor concentration distribution in the collection *** results indicate that,with a constant temperature,the corona current decreases as relative humidity increase,and there is a quadratic relationship between relative humidity and *** variation in relative humidity has little impact on the purification *** maximum ozone concentration occurs near the electrode line,and its concentration is influenced by the discharge current and inlet airflow *** oil vapor concentration reaches its maximum value at the side plates,with a value of 19 ppb,while it reaches the minimum value at the collecting zone electrode plate,with a value of 2 *** temperature is the main factor affecting the volatilization of the oil film,with higher temperatures resulting in higher oil vapor.

关键词： two-stage ESPs particle deposition corona discharge oil vapor

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OH+C2H3F的反应机理及产物支化比反应的理论研究（英文）

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chinese Journal of Chemical Physics 2020年第2期 203-223页

作者： chih-hao chin Tong Zhu John Zeng-Hui Zhang 华东师范大学化学与分子工程学院上海纽约大学计算化学联合中心美国纽约大学化学系

木文对HOC2H3F可能解离通道的势能面进行从头算CCSD（T）/CBS//B3LYP/6-311G（d,p）计算,同时对速率常数进行Rice-Ra msperger-Kassel-Marcus计算.生成主要产物CH2CHO+HF最有利的反应途径是OHC2H3F→i2→TS14→i6→TS9→i3→TS3→CH2C HO+HF,其中速率决定步骤是HF通过TS11从CO桥接位置解离,能量比反应物高3.8 kcal/mol.借助中间态TS14,F原子从Cβ迁移到Cα位置生成CH2O+CH2F,然后通过中间态TS16,H从O迁移到Cα位置;通过中间态TS5,C-C键断裂生成产物,其能量比反应物低1.8 kcal/mol,比TS11低4.0 kcal/mol.

关键词：从头算势能面反应机理 Rice-Ramsperger-Kassel-Marcus 产物分支比

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Stable,intense supercontinuum light generation at 1 kHz by electric field assisted femtosecond laser filamentation in air

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Light(Science & Applications) 2024年第2期13卷 354-365页

作者： Yaoxiang Liu Fukang Yin Tie-Jun Wang Yuxin Leng Ruxin Li Zhizhan Xu See Leang chin State Key Laboratory of High Field Laser Physics Shanghai Institute of Optics and Fine Mechanics and CAS Center for Excellence in Ultra-intense Laser ScienceChinese Academy of SciencesShanghaiChina Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijingChina Centre d’Optique Photonique et Laser(COPL)and Département de physiquede génie physique et d’optiqueUniversitéLavalQuébecQuébecCanada

Supercontinuum(SC)light source has advanced ultrafast laser spectroscopy in condensed matter science,biology,physics,and *** to the frequently used photonic crystal fibers and bulk materials,femtosecond laser filamentation in gases is damage-immune for supercontinuum generation.A bottleneck problem is the strong jitters from filament induced self-heating at kHz repetition rate *** demonstrated stable kHz supercontinuum generation directly in air with multiple mJ level pulse *** was achieved by applying an external DC electric field to the air plasma *** pointing jitters of the 1 kHz air filament induced SC light were reduced by more than 2 *** stabilized high repetition rate laser filament offers the opportunity for stable intense SC generation and its applications in air.

关键词： intense repetition light

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FusionNN:A Semantic Feature Fusion Model Based on Multimodal for Web Anomaly Detection

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Computers, Materials & Continua 2024年第5期79卷 2991-3006页

作者： Li Wang Mingshan Xia hao Hu Jianfang Li Fengyao Hou Gang Chen Institute of High Energy Physics Chinese Academy of SciencesBeijing100049China Spallation Neutron Source Science Center(SNSSC) Dongguan523803China School of Nuclear Technology University of Chinese Academy of SciencesBeijing100049Chin

With the rapid development of the mobile communication and the Internet,the previous web anomaly detectionand identificationmodels were built relying on security experts’empirical knowledge and attack *** approach can achieve higher detection performance,it requires huge human labor and resources to maintainthe feature *** contrast,semantic feature engineering can dynamically discover new semantic featuresand optimize feature selection by automatically analyzing the semantic information contained in the data itself,thus reducing dependence on prior ***,current semantic features still have the problem ofsemantic expression singularity,as they are extracted from a single semantic mode such as word segmentation,character segmentation,or arbitrary semantic feature *** paper extracts features of web requestsfrom dual semantic granularity,and proposes a semantic feature fusion method to solve the above *** first preprocesses web requests,and extracts word-level and character-level semantic features of URLs viaconvolutional neural network(CNN),*** constructing three loss functions to reduce losses betweenfeatures,labels and *** on the HTTP CSIC 2010,Malicious URLs and HttpParams datasetsverify the *** show that compared withmachine learning,deep learningmethods and BERTmodel,the proposed method has better detection *** it achieved the best detection rate of 99.16%in the dataset HttpParams.

关键词： Feature fusion web anomaly detection multimodal convolutional neural network(CNN) semantic feature extraction

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Recent advances in Ir/Ru-based perovskite electrocatalysts for oxygen evolution reaction

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Rare Metals 2024年第7期43卷 2891-2912页

作者： Zhi-Qi Jiang Cheng-Zhen Fan Jun-Yu Pan Li Shao hao Chen Erum Pervaiz Yan Dong Tong-Zhou Wang Xue-Rong Zheng Ji-Hong Li Yi-Da Deng School of Materials Science and Engineering Hainan UniversityHaikou570228Chin Department of Chemical Engineering School of Chemical and Materials Engineering(SCME)National University of Sciences&Technology(NUST)Islamabad 44000Pakistan Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) Nankai UniversityTianjin 300071Chin

Oxygen evolution reaction(OER)is a kinetically harsh four-electron anode reaction that requires a large overpotential to provide current and is of great importance in renewable electrochemical ***/Rubased perovskite oxides hold great significance for application as OER electrocatalysts,due to that their multimetal-oxide forms can reduce the use of noble metals,and their compositional tunability can modulate the electronic structure and optimize OER ***,high operating potentials and corrosive environments pose a serious challenge to the development of durable Ir-based and Ru-based perovskite *** efforts have been dedicated to improving the Ir/Ru-based perovskite activity to enhance the efficiency;however,progress in improving the durability of Ir/Ru-based perovskite electrocatalysts has been rather *** this review,the recent research progress of Ir/Ru-based perovskites is reviewed from the perspective of heteroatom doping,structural modulation,and formation of *** dissolution mechanism studies of Ir/Ru and experimental attempts to improve the durability of Ir/Ru-based perovskite electrocatalysts are *** and outlooks for further developing Ru-and Irbased perovskite oxygen electrocatalysts are also presented.

关键词： Oxygen evolution reaction Ir/Ru-based perovskites Stability Electrocatalysts

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DeepRisk:A deep learning approach for genome-wide assessment of common disease risk

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Fundamental Research 2024年第4期4卷 752-760页

作者： Jiajie Peng Zhijie Bao Jingyi Lia Ruijiang Han Yuxian Wang Lu Han Jinghao Peng Tao Wang Jianye hao Zhongyu Wei Xuequn Shang AI for Science Interdisciplinary Research Center Schoolof Computer ScienceNorthwestern Polyechnical UniversityXi'an 129China Key Laboratoryof Bg Data Sorage and Management Northwestern Polytechnical UniversityMinisty of Industy and Information TechnologyX'an 129Chin College of Intelligence and Computing Tianjin UniversityTianjin 300072China School of Data Science Fudan UniversityShanghai 200433China Research and Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518000China

The potential for being able to identify individuals at high disease risk solely based on genotype data has garnered significant *** widely applied,traditional polygenic risk scoring methods fall short,as they are built on additive models that fail to capture the intricate associations among single nucleotide polymorphisms(SNPs).This presents a limitation,as genetic diseases often arise from complex interactions between multiple *** address this challenge,we developed DeepRisk,a biological knowledge-driven deep learning method for modeling these complex,nonlinear associations among SNPs,to provide a more effective method for scoring the risk of common diseases with genome-wide genotype *** demonstrated that DeepRisk outperforms existing PRs-based methods in identifying individuals at high risk for four common diseases:Alzheimer's disease,inflammatory bowel disease,type 2diabetes,and breast cancer.

关键词： Disease risk prediction Deep learning Polygenic risk score Common disease risk Disease prevention

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Application of Internet of Things Micropower Smart Switch in Temperature Monitoring

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Journal of Electronic Science and Technology 2022年第3期20卷 319-330页

作者： Yeong-chin Chen hao-Cheng Yang Long-Chen Hung Cheng-Jung Ku the Department of Computer Science and Information Engineering Asia UniversityTaichung 41354 the Department of Electronic Engineering Lungh-Wa University of Science and TechnologyTaoyuan 333326

This study uses the smart phone with the Android system to construct a cloud-side smart switch system in the client-server architecture with the Android open platform system, using microprocessors(MCU 16F690) as the thermostat controller and combined with Raspberry Pi. The computing technology extends the control of the constant temperature from the local to the cloud, allowing the user to view the temperature status recorded by the cloud server using the smart phone application(App) or web browser. It can even remotely control the heating power of the smart switch for the heating device in the Internet control environment and use the proportional-integral-derivative(PID) control and the pulse-width modulation(PWM) technology to achieve intelligent constant temperature *** proposed control system uses the expert PID control as the core to calculate the duty cycle of the PWM signal to control the power output of the smart switch for the constant temperature water tank. The experiment results verify the effectiveness of the proposed system.

关键词： Proportional-integral-derivative(PID) pulse-width modulation(PWM) Raspberry Pi smart switch

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