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材料與化學(xué)研究所
- 姓名: 劉子義
- 性別: 男
- 職稱: 副研究員
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- 學(xué)歷:
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- 電子郵件: liuzy@www.aihui0906.com
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劉子義,男,副研究員,碩士生導(dǎo)師,理學(xué)博士。先后獲得蘭州大學(xué)學(xué)士學(xué)位(吳王鎖教授)、蘭州大學(xué)碩士學(xué)位(沈穎林教授)、中國(guó)科學(xué)院大學(xué)博士學(xué)位(王東琪教授)。2020年7月-2024年6月于大連理工大學(xué)從事博士后研究工作(陸安慧教授),獲創(chuàng)新型人才國(guó)際合作培養(yǎng)項(xiàng)目(英國(guó) Daresbury 實(shí)驗(yàn)室)。2024年7月受聘中國(guó)科學(xué)院贛江創(chuàng)新研究院副研究員,從事配位化學(xué)理論及其智能預(yù)測(cè)研究。
近年來(lái)在能源高效清潔利用領(lǐng)域取得系列原創(chuàng)性成果。開展以傳統(tǒng)計(jì)算化學(xué)理論(量子化學(xué)、分子動(dòng)力學(xué))為基石、以知識(shí)及數(shù)據(jù)驅(qū)動(dòng)的人工智能方法為引擎,針對(duì) f 區(qū)元素配體預(yù)測(cè)及生物物理學(xué)、多相催化等科學(xué)領(lǐng)域進(jìn)行交叉學(xué)科創(chuàng)新型研究范式探索。(1) 建設(shè)氧化鋁數(shù)據(jù)庫(kù)與智能預(yù)測(cè)平臺(tái)(智慧伴鋁),加速解決高端氧化鋁無(wú)法自給自足的“卡脖子”難題;(2) 建設(shè) f 區(qū)元素與配體親和力預(yù)測(cè)平臺(tái)(f-Bind),助力 f 區(qū)元素配體逆向預(yù)測(cè);運(yùn)用分子動(dòng)力學(xué),闡明 f 區(qū)元素的溶液動(dòng)力學(xué)規(guī)律,及其與人工促排劑、天然載體蛋白的競(jìng)爭(zhēng)結(jié)合機(jī)制,為 f 區(qū)元素的生物學(xué)應(yīng)用及萃取劑設(shè)計(jì)提供新思路;(3) 揭示硼基催化劑在低碳烷烴氧化脫氫反應(yīng)中的獨(dú)特催化及抗深度氧化機(jī)制,解決不清晰催化機(jī)制制約體系優(yōu)化的問(wèn)題。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 期刊發(fā)表論文 34 篇,其中第一/通訊作者 16 篇,獲授權(quán)國(guó)家發(fā)明專利3項(xiàng)。承擔(dān)國(guó)家自然科學(xué)基金(青年項(xiàng)目)1項(xiàng),省部級(jí)2項(xiàng),參與國(guó)家級(jí)項(xiàng)目4項(xiàng)。
簡(jiǎn) 歷:
社會(huì)任職:
(1)金屬元素配位化學(xué)數(shù)據(jù)庫(kù)及構(gòu)效關(guān)系智能預(yù)測(cè)
(2)金屬元素溶液化學(xué)、液液萃取及界面化學(xué)的理論計(jì)算
研究方向:
承擔(dān)科研項(xiàng)目情況:
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.?
