材料与化学研究所
- 姓名： 刘子义
- 性别： 男
- 职称： 副研究员
- 职务：
- 学历：
- 电话：
- 传真：
- 电子邮件： liuzy@gia.cas.cn
- 所属部门：
- 通讯地址：
刘子义，男，副研究员，硕士生导师，理学博士。先后获得兰州大学学士学位（吴王锁教授）、兰州大学硕士学位（沈颖林教授）、中国科学院大学博士学位（王东琪教授）。2020年7月-2024年6月于大连理工大学从事博士后研究工作（陆安慧教授），获创新型人才国际合作培养项目（英国 Daresbury 实验室）。2024年7月受聘中国科学院赣江创新研究院副研究员，从事稀土配位化学理论及其智能预测研究。
近年来在能源高效清洁利用领域取得系列原创性成果。开展以传统计算化学理论（量子化学、分子动力学）为基石、以知识及数据驱动的人工智能方法为引擎，针对 f 区元素配体预测及生物物理学、多相催化等科学领域进行交叉学科创新型研究范式探索。(1) 建设氧化铝数据库与智能预测平台（智慧伴铝），加速解决高端氧化铝无法自给自足的“卡脖子”难题；(2) 建设 f 区元素与配体亲和力预测平台（f-Bind），助力 f 区元素配体逆向预测；运用分子动力学，阐明 f 区元素的溶液动力学规律，及其与人工促排剂、天然载体蛋白的竞争结合机制，为 f 区元素的生物学应用及萃取剂设计提供新思路；(3) 揭示硼基催化剂在低碳烷烃氧化脱氢反应中的独特催化及抗深度氧化机制，解决不清晰催化机制制约体系优化的问题。截止2024年7月，在Nat. Commun., Inorg. Chem., J. Phys. Chem. A/B/C/Lett., Phys. Chem. Chem. Phys.等高水平 SCI 期刊发表论文 34 篇，其中第一/通讯作者 16 篇，获授权国家发明专利3项。承担国家自然科学基金（青年项目）1项，省部级2项，参与国家级项目4项。
简 历：
社会任职：
（1）稀土元素配位化学数据库及构效关系智能预测
（2）稀土元素溶液化学、液液萃取及界面化学的理论计算
研究方向：
承担科研项目情况：
1.Ziyi Liu, Zhifang Chai, Dongqi Wang*, et al., Recognition of Actinides by Siderocalin, Inorg. Chem., 2024, 63, 2, 923–927.
2.Ziyi Liu, An-Hui Lu, Dongqi Wang*, et al., Understanding the Unique Antioxidation Property of Boron-Based Catalysts during Oxidative Dehydrogenation of Alkanes, J. Phys. Chem. Lett., 2021, 12, 8770-8776.
3.Ziyi Liu, An-Hui Lu*, Dongqi Wang*, Deep Potential Molecular Dynamics Study of Propane Oxidative Dehydrogenation, J. Phys. Chem. A, 2024, 128, 9, 1656–1664.
4.Yuchen Liu, Ziyi Liu*, Dongqi Wang*, An-Hui Lu, et al., In Situ Generated Boron Peroxo as Mild Oxidant in Propane Oxidative Dehydrogenation Revealed by Density Functional Theory Study, J. Phys. Chem. Lett., 2022, 13, 50, 11729–11735.
5.Ziyi Liu, Dongqi Wang*, An-Hui Lu, et al., Interplay of On- and Off-Surface Processes in the B2O3-Catalyzed Oxidative Dehydrogenation of Propane: A DFT Study, J. Phys. Chem. C, 2021, 125, 45, 24930–24944.
6.Ziyi Liu, Zhifang Chai, Dongqi Wang*, et al., Parameterization and validation of Amber force field for Np4+, Am3+, and Cm3+, Acta Phys.–Chim. Sin., 2020, 36, 1908035.
7.Ziyi Liu, Zhifang Chai, Dongqi Wang*, et al., Tracing the driving forces responsible for the remarkable infectivity of 2019-nCoV: 1. Receptor binding domain in its bound and unbound states, Phys. Chem. Chem.Phys., 2020, 22, 28277.
8.Qin Wang, Ziyi Liu*, Yufei Song*, Dongqi Wang*, et al., Chelation Behaviors of 3,4,3-LI(1,2-HOPO) with Lanthanides and Actinides Implicated by Molecular Dynamics Simulations, Inorg. Chem., 2023, 62, 10, 4304–4313.
9.Hui Jiang, Ziyi Liu*, Zhifang Chai, Dongqi Wang*, The Speciation of Americium Cations in Neat Water Implicated from DFT Studies, Inorg. Chem., 2022, 61, 35, 13858–13867.
10.Ziyi Liu, Zhifang Chai, Dongqi Wang*, The folding equilibria of enterobactin enantiomers and their interaction with actinide, Phys. Chem. Chem. Phys., 2019, 21, 16017-16031.
11.Yuchen Liu, Ziyi Liu*, Dongqi Wang*, An-Hui Lu, Suppressing Deep Oxidation by Detached Boron Oxide Clusters in Oxidative Dehydrogenation of Propane Revealed by DFT Study, J. Phys. Chem. C, 2022, 126, 50, 21263–21271.
12.Ziyi Liu, Zhifang Chai, Dongqi Wang*, et al., Key factors determining efficiency of liquid-liquid extraction: implications from molecular dynamics simulations of biphasic behaviors of CyMe4-BTPhen and its Am(III) complexes, J. Phys. Chem. B, 2020, 124, 9, 1751-1766.
13.Qin Wang, Ziyi Liu*, Yu-Fei Song*, Dongqi Wang*, Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations, Molecules, 2022, 27(23), 8151.
14.Ziyi Liu, Dongqi Wang*, et al., Structure–aromaticity–reactivity relationship of one- and two-dimensional polyaromatic hydrocarbons and polyborazines, Int. J. Quantum Chem., 2022, e27064.
15.Qin Wang, Ziyi Liu*, Yu-Fei Song*, Dongqi Wang, Recent Advances in the Study of Trivalent Lanthanides and Actinides by Phosphinic and Thiophosphinic Ligands in Condensed Phases, Molecules, 2023, 28(17),6425.
16.Yinglin Shen*⊤, Ziyi Liu⊤, Zhifang Chai, Dongqi Wang*, et al., Experimental and Theoretical Study of the Extraction of UO22+ by Malonamides in Ionic Liquids, Ind. Eng. Chem. Res., 2017, 56, 44, 12708-12716.
17.Zhankai Liu, Ziyi Liu, Dongqi Wang, An-Hui Lu*, et al., Auto-accelerated dehydrogenation of alkane assisted by in-situ formed olefins over boron nitride under aerobic conditions, Nat. Commun., 2023, 14，73.
18.Qin Wang, Ziyi Liu, Dongqi Wang*, Biphasic behaviors of Nd3+ bound with Cyanex272, Cyanex301, and Cyanex302: a molecular dynamics simulation study, et al., Inorg. Chem., 2022, 61, 23, 8920–8929.