张林瑶

基本信息 科研团队 科研项目 科学研究 Publications 新建主栏目 基本信息 名称 张林瑶，男，1991年生。哈尔滨工业大学能源科学与工程学院讲师，硕士生导师。 教育和工作经历： 2022.05-至今 哈尔滨工业大学 讲师/硕导 2020.10-至今 哈尔滨工业大学 师资博士后/讲师 2015.09-2020.10 哈尔滨工业大学 博士研究生 2017.09-2019.12 美国明尼苏达大学 联合培养博士研究生 2013.09-2015.07 哈尔滨工业大学 硕士研究生 2009.09-2013.07 哈尔滨工业大学 本科 研究领域 名称 主要研究领域为零碳能源系统、先进燃烧理论和实验、燃烧光学诊断和湍流燃烧数值模拟、多尺度反应动力学、光化学/激发态反应动力学等；目前已发表相关高水平SCI论文20余篇，其中一篇发表于顶级期刊美国科学院院刊PNAS。 1) 面向国家需求开展先进燃烧理论研究、发展先进燃烧技术； 2) 借助主/被动光学诊断燃烧实验和高时空分辨燃烧数值模拟解析湍流-化学反应相互作用机理； 3) 借助量子化学和反应动力学的基本理论对复杂体系进行模拟，解析反应路径，构建反应机理。 研究方向1：氢/氨零碳能源系统 研究方向2：氢/氨零碳燃料先进燃烧组织设计 燃烧组织方法及燃烧室设计： 喷嘴设计： 氢/氨零碳气体燃料湍流燃烧基础 研究方向3：微小卫星水电解推进系统设计 水电解推进系统是一种基于水电解技术，将氢气和氧气作为推进剂的空间推进系统。该系统不将氢气和氧气以低温液体的形式储存，而是以水的形式携带；在工作过程中，水电解推进系统通过为电解槽供电，将水电解成氢气和氧气，然后以双组元推进的工作模式为空间飞行器提供推力。 研究方向4：光化学/激发态反应动力学 包括理论方法的发展、相关软件的开发、典型体系动力学研究等。 光致开环反应： 光致解离反应： 研究方向5：多尺度化学反应动力学 Barrierless Association Reactions 名称 A key issue in chemical kinetics is advancing the theoretical framework to handle reactions beyond the domain of textbook transition state theory by including – for example – anharmonicity, barrierless transition states, transition states in series, and the effect of conformational flexibility on equilibrium constants. Other key issues are validating affordable electronic structure methods for direct dynamics and the direct calculation of high-pressure limiting rate constants, which are often obtainable experimentally only by extrapolation. We have addressed all these issues in a study of the prototype radical–molecule barrierless association reaction Cl + C2H2, and this work demonstrates the ability of recent advances in theoretical methods, when combined, to provide rate constants even for a difficult class of reactions in cases where experimental data are uncertain or missing. “Association of Cl with C2H2 by Unified Variable-Reaction-Coordinate and Reaction-Path Variational Transition State Theory,” L. Zhang, D. G. Truhlar, and S. Sun, Proceedings of the National Academy of Sciences U.S.A. 117, 5610-5616 (2020). doi.org/10.1073/pnas.1920018117 Coherent Switching with Decay of Mixing (CSDM) in SHARC-MN 名称 In collaboration with Leticia González and Sebastian Mai, we have implemented coherent switching with decay of mixing (CSDM) into the SHARC program. CSDM is a semiclassical nonadiabatic dynamics algorithm that incorporates advantages from both surface hopping and the semiclassical Ehrenfest method, and it allows a more accurate treatment than other semiclassical methods of the competition between coherence and decoherence. One can obtain our current modified SHARC program from our group software page: https://comp.chem.umn.edu/sharc-mn/. Now CSDM is can be used to study both internal conversion and intersystem crossing processes by using the SHARC approach, and it is easier to interface with electronic structure programs for direct dynamics. “Implementation of Coherent Switching with Decay of Mixing into the SHARC Program” Y. Shu, L. Zhang, Z. S. Mai, S. Sun, L. González and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 3464 (2020). doi.org/10.1021/acs.jctc.0c00112 Google Scholar 名称 请链接至Google Scholar查看完整文章列表 Linyao Zhang Journal Publications Related to Reaction Dynamics 名称 Shu Yinan; Zhang Linyao; Chen Xiye; Sun Shaozeng; Huang Yudong; Truhlar Donald G. Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping. J. Chem. Theory Comput. 2022. Shu Yinan; Varga Zoltan; Kanchanakungwankul Siriluk; Zhang Linyao; Truhlar Donald G. Diabatic States of Molecules. J. Phys. Chem. A 2022. Zhang Linyao; Shu Yinan; Sun Shaozeng; Truhlar Donald G. Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence. J. Chem. Phys. 2021, 154, 094310. Shu Yinan; Zhang Linyao; Mai Sebastian; Sun Shaozeng; González Leticia; Truhlar Donald G. Implementation of Coherent Switching with Decay of Mixing into the SHARC Program. J. Chem. Theory Comput. 2020, 16, 3464-3475. Shu Yinan; Zhang Linyao; Varga Zoltán; Parker Kelsey A.; Kanchanakungwankul Siriluk; Sun Shaozeng; Truhlar Donald G. Conservation of Angular Momentum in Direct Nonadiabatic Dynamics. J. Phys. Chem. Lett. 2020, 11, 1135-1140. Zhang Linyao; Truhlar Donald G.; Sun Shaozeng. Association of Cl with C2H2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory. Proc. Natl. Acad. Sci. U.S.A. 2020, 117, 5610--5616. Shu Yinan; Zhang Linyao; Sun Shaozeng; Truhlar Donald G. Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics. J. Chem. Theory Comput. 2020, 16, 4098-4106. Tao Yunwen; Zhang Linyao; Zou Wenli; Kraka Elfi. Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C–H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT. Symmetry 2020, 12, 1545. Zhang Linyao; Truhlar Donald G.; Sun Shaozeng. Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol. J. Chem. Phys. 2019, 151, 154306. Shu Yinan; Kryven Joanna; Sampaio De Oliveira-Filho Antonio Gustavo; Zhang Linyao; Song Guo-Liang; Li Shaohong L.; Meana-Pa？eda Rubén; Fu Bina; Bowman Joel M.; Truhlar Donald G. Direct Diabatization and Analytic Representation of Coupled Potential Energy Surfaces and Couplings for the Reactive Quenching of the Excited 2Σ+ State of OH by Molecular Hydrogen. J. Chem. Phys. 2019, 151, 104311. Zhang Linyao; Truhlar Donald G.; Sun Shaozeng. Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. Phys. Chem. Chem. Phys. 2018, 20, 28144-28154. Zhang Linyao; Yang Li; Zhao Yijun; Zhang Jiaxu; Feng Dongdong; Sun Shaozeng. Effects of Water Molecule on CO Oxidation by OH: Reaction Pathways, Kinetic Barriers, and Rate Constants. J. Phys. Chem. A 2017, 121, 4868-4880. 软件开发 名称 n ANT 2023: A Program for Adiabatic and Nonadiabatic Trajectories (10.5281/zenodo.7807407) https://comp.chem.umn.edu/ant/ Yinan Shu, Linyao Zhang, Jingjing Zheng, Zhen Hua Li, Ahren W. Jasper, David A. Bonhommeau, Rosendo Valero; Rubén Meana-Paneda, Steven L. Mielke, Zoltan Varga, and Donald G. Truhlar A molecular dynamics program for performing classical and semiclassical trajectory simulations for electronically adiabatic and nonadiabatic processes for gas-phase and materials systems. n SHARC-MN, Surface Hopping with Arbitrary Couplings - MN extension (10.5281/zenodo.7818894) https://comp.chem.umn.edu/sharc-mn/ Yinan Shu, Linyao Zhang, and Donald G. Truhlar SHARC-MN is an extended version of SHARC. Both codes are used for direct dynamics calculations of electronically nonadiabatic processes in which all needed energies, gradients, and nonadiabatic couplings (NACs) are calculated by performing electronic structure calculations as they are needed in the dynamics calculations. SHARC-MN include both self-consistent potential (SCP) and trajectory surface hopping methods. In the former, nuclei are propagated on a mean-field PES, and in the latter they are propagated on single surface at any time but can hop between surfaces. 主要项目 名称 团队成员 名称 孙绍增 教授，能源学院碳中和能源技术研究所所长 http://homepage.hit.edu.cn/sunshaozeng 邱朋华 教授，能源学院碳中和能源技术研究所副所长 http://homepage.hit.edu.cn/qiuph 赵义军 教授，能源学院党委书记 http://homepage.hit.edu.cn/zhaoyijun 刘栗 副教授 http://homepage.hit.edu.cn/liul 邢畅 副研究员 合作研究 名称 Donald G. Truhlar，美国科学院院士，美国明尼苏达大学Regents Professor https://truhlar.chem.umn.edu/ 许雪飞，副教授，清华大学燃烧能源中心 https://xuxlab.com/