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Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

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Research 2024年第1期2023卷 809-824页

作者： Yan Sun Bo Long Donald G.Truhlar Department of Physics Guizhou UniversityGuiyang 550025China College of Materials Science and Engineering Guizhou Minzu UniversityGuiyang 550025China Department of Chemistry Chemical Theory Centerand Supercomputing InstituteUniversity of MinnesotaMinneapolisMN 55455-0431USA

The kinetics of Criegee intermediates are important for atmospheric modeling.However,the quantitative kinetics of Criegee intermediates are still very limited,especially for those with hydroxy groups.Here,we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide[E-hydroxyethanal oxide,E-(CH_(2)OH)CHOO],for its reactions with H_(2)O and(H_(2)O)_(2),and for the reaction of the E-(CH_(2)OH)CHOO…H_(2)O complex with H_(2)O.For the highest level of electronic structure,we use W3X-L//CCSD(T)-F12a/cc-pVDZ-F12 for the unimolecular reaction and the reaction with water and W3X-L//DF-CCSD(T)-F12b/jun-cc-pVDZ for the reaction with 2 water molecules.For the dynamics,we use a dual-level strategy that combines conventional transition state theory with the highest level of electronic structure and multistructural canonical variational transition state theory with small-curvature tunneling with a validated density functional for the electronic structure.

关键词： structure kinetics molecular

Laser Wire Additive Manufacturing of Ti-6Al-4V Alloy and Its Machine Learning Study for Parameters Optimization(Invited)

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中国激光 2024年第4期51卷 182-198页

作者： Wu Junyi Zhang Bo Wang Weihua Li Weipeng Yao Xiyu Wang Dawei Xing Wei Yan Ming Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055GuangdongChina Songshan Lake Materials Laboratory Dongguan 523830GuangdongChina Institute of Physics Chinese Academy of SciencesBeijing 100190China Jiaxing Research Institute Southern University of Science and TechnologyShenzhen 518055GuangdongChina High Performance Computing Department National Supercomputing CenterShenzhen 518055GuangdongChina

Ti-6Al-4V is a benchmark Ti alloy. Laser wire additive manufacturing(LWAM) offers advanced manufacturing capability to the alloy for applications possibly including exploration of outer space. As a typical multiple-variable process, LWAM is complex, which, however, can be analyzed, predicated or even optimized by artificial intelligence(AI) methods such as machine learning(ML). In this study, printing parameters of the Ti-6Al-4V is firstly optimized using single-track-single-layer experiments, and then single-track-multiple-layer samples are printed, whose properties in terms of hardness and compressive strength are analyzed subsequently by both experiments and ML. The two ML approaches, artificial neural network(ANN) and support vector machine(SVM), are employed to predict the experimental results, whose coefficients of determination R2 show good values. Further optimized properties are realized by adopting genetic algorithm(GA) and simulated annealing(SA) approaches, which contribute to high mechanical properties achieved, for instance, an engineering compressive strength of about 1694 MPa. The results here indicate that important mechanical properties of the LWAM-prepared Ti alloys can be well predicted and enhanced using suitable ML approaches.

关键词： artificial printing additive

Rational Design of Cost-Effective Metal-Doped ZrO_(2)for Oxygen Evolution Reaction

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Nano-Micro Letters 2024年第9期16卷 385-396页

作者： Yuefeng Zhang Tianyi Wang Liang Mei Ruijie Yang Weiwei Guo Hao Li Zhiyuan Zeng Department of Materials Science and Engineering and State Key Laboratory of Marine PollutionCity University of Hong Kong83 Tat Chee AvenueKowloon 999077Hong KongPeople’s Republic of China Advanced Institute for Materials Research(WPI‑AIMR) Tohoku UniversitySendai 980‑8577Japan Shenzhen Research Institute City University of Hong KongShenzhen 518057People’s Republic of China Shanxi supercomputing center Lvliang 033000ShanxiPeople’s Republic of China

The design of cost-effective electrocatalysts is an open challenging for oxygen evolution reaction(OER)due to the“stable-oractive”dilemma.Zirconium dioxide(ZrO_(2)),a versatile and low-cost material that can be stable under OER operating conditions,exhibits inherently poor OER activity from experimental observations.Herein,we doped a series of metal elements to regulate the ZrO_(2)catalytic activity in OER via spin-polarized density functional theory calculations with van der Waals interactions.Microkinetic modeling as a function of the OER activity descriptor(G_(O*)-G_(HO*))displays that 16 metal dopants enable to enhance OER activities over a thermodynamically stable ZrO_(2)surface,among which Fe and Rh(in the form of single-atom dopant)reach the volcano peak(i.***.the optimal activity of OER under the potential of interest),indicating excellent OER performance.Free energy diagram calculations,density of states,and ab initio molecular dynamics simulations further showed that Fe and Rh are the effective dopants for ZrO_(2),leading to low OER overpotential,high conductivity,and good stability.Considering cost-effectiveness,single-atom Fe doped ZrO_(2)emerged as the most promising catalyst for OER.This finding offers a valuable perspective and reference for experimental researchers to design cost-effective catalysts for the industrial-scale OER production.

关键词： Oxygen evolution reaction Metal oxide Electrocatalysis Surface Pourbaix analysis Doping

GhWDL3 is involved in the formation and development of fiber cell morphology in upland cotton(Gossypium hirsutum L.)

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Journal of Cotton Research 2024年第1期7卷 58-68页

作者： CHEN Baojun TIAN Zailong FU Guoyong ZHANG Ai SUN Yaru WANG Jingjing PAN Zhaoe LI Hongge HU Daowu XIA Yingying HE Shoupu DU Xiongming Zhengzhou Research Base National Key Laboratory of Cotton Bio-Breeding and Integrated UtilizationZhengzhou UniversityZhengzhouHenan 450001China National Key Laboratory of Cotton Bio-Breeding and Integrated Utilization Institute of Cotton ResearchChinese Academy of Agricultural SciencesAnyangHenan 455000China National supercomputing center in Zhengzhou Zhengzhou UniversityZhengzhouHenan 450001China

Background Cotton fiber is a model tissue for studying microtubule-associated proteins(MAPs).The Xklp2(TPX2)proteins that belong to the novel MAPs member mainly participate in the formation and development of microtubule(MT).However,there is a lack of studies concerning the systematic characterization of the TPX2 genes family in cotton.Therefore,the identification and portrayal of G.hirsutum TPX2 genes can provide key targets for molecular manipula-tion in the breeding of cotton fiber improvement.Result In this study,TPX2 family genes were classified into two distinct subclasses TPXLs and MAP genes WAVE DAMP-ENED2-LIKE(WDLs)and quite conservative in quantity.GhWDL3 was significantly up-regulated in 15 days post anthe-sis fibers of ZRI-015(an upland cotton with longer and stronger fiber).GhWDL3 promotes all stem hairs to become straight when overexpressed in Arabidopsis,which may indirectly regulate cotton fiber cell morphology during fiber development.Virus induced gene silencing(VIGS)results showed that GhWDL3 inhibited fiber cell elongation at fiber development periods through regulating the expression of cell wall related genes.Conclusion These results reveal that GhWDL3 regulated cotton fiber cell elongation and provide crucial information for the further investigation in the regulatory mechanisms/networks of cotton fiber length.

关键词： Upland cotton GhWDL3 Fiber length TPX2 Cytoskeleton Microtubule-associated proteins(MAPs)

生物大分子的量子计算模拟:并行量子算法的初步探索

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Science Bulletin 2024年第7期69卷 876-880页

作者：商红慧王飞范逸马欢刘齐郭楚周鹏宇陈起肖谦郑天宇李斌左芬刘杰李震宇杨金龙 Key Laboratory of Precision and Intelligent Chemistry University of Science and Technology of ChinaHefei 230026China Hefei National Laboratory University of Science and Technology of ChinaHefei 230026China Department of Computer Science and Technology Tsinghua UniversityBeijing 100084China National supercomputing center in Wuxi Wuxi 214072China School of Computer Science and Technology University of Science and Technology of ChinaHefei 230026China

Quantum computing is a rapidly-emerging technology that is widely expected to solve valuable problems in physics and chemistry.After quantum computational advantage in the task of sampling has been demonstrated on both photonic and superconductor quantum platforms[1,2],quantum computing is urgently seeking to solve problems of practical interest that are often intractable or at least computationally demanding for classical computers[3].

关键词：量子计算量子算法生物大分子

Formal Modeling and Verification of Carrier-borne Aircraft Ammunition Support Operation Scheduling

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Ruan Jian Xue Bao/Journal of Software 2024年第9期35卷

作者： Jin Z. Jin L. Zhang B.-W. Wu Q.-S. Feng S. Li G.-F. Xu M.-L. School of Computer and Artificial Intelligence Zhengzhou University Zhengzhou 450001 China Engineering Research center of Intelligent Swarm Systems Ministry of Education Zhengzhou 450001 China National supercomputing center in Zhengzhou Zhengzhou 450001 China Beijing Institute of Astronautical Systems Engineering Beijing 100076 China The 713 Research Institute of China Shipbuilding Industry Corporation Zhengzhou 450015 China

As an efficient scheduling method, the intelligent planning of ammunition support operation of carrier-borne air craft is an important way to boost the development of advanced technology of aircraft carrier engineering. Ensuring the correctness of operation planning schemes under the high safety-critical attribute has gradually become the key technical bottleneck restricting the security of their practical application deployments. Aiming at the challenges posed by the difficulties in modeling ammunition support systems, describing operation execution behavior, and realizing formal verification tools, this study proposes a behavior model for ammunition support systems based on the separation logic idea, where the theorem prover Coq is employed to conduct formal verification on the operation planning scheme. First, a serialized two-tier resource heap model that conforms to the characteristics of ammunition support operation is proposed. Subsequently, a set of modeling language and operational semantics are constructed based on this model to describe job execution behavior. Finally, a proof assistant tool is implemented in Coq. The usability and engineering practicability of the tool are verified by interactive demonstrations of several typical ammunition support operation planning schemes. © 2024 Chinese Academy of Sciences. All rights reserved.

关键词： carrier-borne aircraft ammunition support operation Coq formal verification operational semantics separation logic

Enhancing Photovoltaic Performance of Nonfused-Ring Electron Acceptors via Asymmetric End-Group Engineering and Noncovalently Conformational Locks

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Chinese Journal of Chemistry 2024年第5期42卷 485-490页

作者： Bo Liu Congqi Li Xiaobin Gu Yinghui Han Zhixiang Wei Yunhao Cai Xin Zhang Hui Huang Yanping Huo School of Chemical Engineering and Light Industry Guangdong University of TechnologyGuangzhouGuangdong510006 China College of Materials Science and Opto-Electronic Technology & center of Materials Science and Optoelectronics Engineering & CAS center for Excellence in Topological Quantum Computation & CAS Key Laboratory of Vacuum Physics University of Chinese Academy of SciencesBeijing100049 China College Resources and Environment University of Chinese Academy of SciencesBeijing100049 China center for Excellence in Nanoscience (CAS) & Key Laboratory of Nanosystem and Hierarchical Fabrication (CAS) National Center for Nanoscience and TechnologyBeijing100190 China

By employing the asymmetric end-group engineering,an asymmetric nonfused-ring electron acceptor(NFREA)was designed and synthesized.Compared with the symmetric analogs(NoCA-17 and NoCA-18),NoCA-19 possesses broader light absorption range,more coplanarπ-conjugated backbone,and appropriate crystallinity according to the experimental and theoretical results.The organic solar cells based on J52:NoCA-19 exhibited a power conversion efficiency as high as 12.26%,which is much higher than those of J52:NoCA-17(9.50%)and J52:NoCA-18(11.77%),mainly due to more efficient exciton dissociation,better and balanced charge mobility,suppressed recombination loss,shorter charge extraction time,longer charge carrier lifetimes,and more favorable blend film morphology.These findings demonstrate the great potential of asymmetric end-group engineering in exploring low-cost and high-performance NFREAs.

关键词： Organic solar cells Nonfused-ring electron acceptors Asymmetric end-group engineering Noncovalently conformational locks Low-cost acceptors

Parallel computing approach for efficient 3-D X-ray-simulated image reconstruction

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Nuclear Science and Techniques 2023年第7期34卷 122-136页

作者： Ou-Yi Li Yang Wang Qiong Zhang Yong-Hui Li University of Electronic Science and Technology of China Chengdu 610000China National supercomputing center in Chengdu Chengdu 610041China

Accurate 3-dimensional(3-D)reconstruction technology for nondestructive testing based on digital radiography(DR)is of great importance for alleviating the drawbacks of the existing computed tomography(CT)-based method.The commonly used Monte Carlo simulation method ensures well-performing imaging results for DR.However,for 3-D reconstruction,it is limited by its high time consumption.To solve this problem,this study proposes a parallel computing method to accelerate Monte Carlo simulation for projection images with a parallel interface and a specific DR application.The images are utilized for 3-D reconstruction of the test model.We verify the accuracy of parallel computing for DR and evaluate the performance of two parallel computing modes-multithreaded applications(G4-MT)and message-passing interfaces(G4-MPI)-by assessing parallel speedup and efficiency.This study explores the scalability of the hybrid G4-MPI and G4-MT modes.The results show that the two parallel computing modes can significantly reduce the Monte Carlo simulation time because the parallel speedup increment of Monte Carlo simulations can be considered linear growth,and the parallel efficiency is maintained at a high level.The hybrid mode has strong scalability,as the overall run time of the 180 simulations using 320 threads is 15.35 h with 10 billion particles emitted,and the parallel speedup can be up to 151.36.The 3-D reconstruction of the model is achieved based on the filtered back projection(FBP)algorithm using 180 projection images obtained with the hybrid G4-MPI and G4-MT.The quality of the reconstructed sliced images is satisfactory because the images can reflect the internal structure of the test model.This method is applied to a complex model,and the quality of the reconstructed images is evaluated.

关键词： Parallel computing Monte Carlo Digital radiography 3-D reconstruction

A discovery of two slow pulsars with FAST:“Ronin”from the globular cluster M15

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 166-180页

作者： Dengke Zhou Pei Wang Di Li Jianhua Fang Chenchen Miao Paulo CCFreire Lei Zhang Dandan Zhang Huaxi Chen Yi Feng Yifan Xiao Jintao Xie Xu Zhang Chenwu Jin Han Wang Yinan Ke Xuerong Guo Rushuang Zhao Chenhui Niu Weiwei Zhu Mengyao Xue Yabiao Wang Jiafu Wu Zhenye Gan Zhongyi Sun Chengjie Wang Jie Zhang Junshuo Zhang Jinhuang Cao Wanjin Lu Research center for Astronomical Computing Zhejiang LaboratoryHangzhou 311121China National Astronomical Observatories Chinese Academy of SciencesBeijing 100101China Institute for Frontiers in Astronomy and Astrophysics Beijing Normal UniversityBeijing 102206China University of Chinese Academy of Sciences Beijing 100049China New Cornerstone Science Laboratory Shenzhen 518054China Max Planck Institut f¨ur Radioastronomie Bonn 53121Germany Centre for Astrophysics and supercomputing Swinburne University of TechnologyHawthorn 3122Australia School of Mathematical Sciences School of Physics and Electronic SciencesGuizhou Normal UniversityGuiyang 550001China Guizhou Provincial Key Laboratory of Radio Astronomy and Data Processing Guiyang 550001China School of Physics and Electronic Engineering Qilu Normal UniversityJinan 250200China School of Physics and Electronic Science Guizhou Normal UniversityGuiyang 550001China College of Physical Science and Technology Central China Normal UniversityWuhan 430079China Tencent Youtu Lab Shanghai 201103China

Globular clusters harbor numerous millisecond pulsars,but long-period pulsars(P 100 ms)are rarely found.In this study,we employed a fast folding algorithm to analyze observational data from multiple globular clusters obtained by the Five-hundredmeter Aperture Spherical radio Telescope(FAST),aiming to detect the existence of long-period pulsars.We estimated the impact of the median filtering algorithm in eliminating red noise on the minimum detectable flux density(S_(min))of pulsars.Subsequently,we successfully discovered two isolated long-period pulsars in M15 with periods approximately equal to 1.928451 and3.960716 s,respectively.On the P-˙P diagram,both pulsars are positioned below the spin-up line,suggesting a possible history of partial recycling in X-ray binary systems disrupted by dynamical encounters later on.According to timing results,these two pulsars exhibit remarkably strong magnetic fields.If the magnetic fields were weakened during the accretion process,then a short duration of accretion might explain the strong magnetic fields of these pulsars.

关键词： pulsar globular cluster FAST