主要从事面向离子液体应用的分子模拟研究，包括在分离及反应过程中离子液体的作用机制及构效关系，功能化离子液体的分子设计及模拟算法等

2017年至今         中科院过程工程研究所, 研究员

2012年至今        中国科学院过程工程研究所, 硕士生导师

2011年-2017年，中科院过程工程研究所，副研究员

2008年-2011年，中科院过程工程研究所，助理研究员

已指导博士生2人，其中1人于2013年获得国家奖学金

已指导硕士生2人，其中1人于2017年转为硕博连读生

目前协助指导博士生1人，指导硕士生1人

1)       Trace Water as Prominent Factor to Induce Peptide Self-Assembly: Dynamic Evolution and Governing Interactions in Ionic Liquids. Small, 2017, 10.1002/smll.201702175. 通讯作者

2)       Why only Ionic Liquids with Unsaturated Heterocyclic Cations can dissolve Cellulose: A Simulation Study. ACS Sustain. Chem. Eng., 2017, 5, 3417-3428. 通讯作者

3)       Effect of Small Amount of Water on the Dynamics Properties and Micro-structures of Ionic Liquids. AIChE J., 2017, 63(6), 2248-2256. 通讯作者

4)       Multiscale Studies on Ionic Liquids. Chem. Rev., 2017, 117(10), 6636-6695. 第二作者

5)       Rapid and productive extraction of high purity cellulose material via selective depolymerization of the lignin-carbohydrate complex at mild conditions. Green Chem., 2017, 19, 2234-2243. 第三作者

6)       Elimination of azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: ab initio calculation study. J. Mol. Model., 2017, 23, 74-87. 第二作者

7)       A Simple and Mild Approach for the Synthesis of p-Xylene from Bio-based 2,5-Dimethyfuran by Metal Triflates. ChemSusChem, 2017, DOI: 10.1002/cssc.201700020. 第五作者

8)       Unilamellar Vesicle Formation and Microscopic Structure of Ionic Liquids in Aqueous Solutions. J. Phys. Chem. C, 2016, 120(1), 659-667. 第一作者

9)       Using Sub/Supercritical CO2 as “Phase Separation Switch” for the Efficient Production of 5-Hydroxymethylfurfural from Fructose in an Ionic Liquid/Organic Biphasic System. ACS Sustain. Chem. Eng., 2016, 4(2): 557-563. 第三作者

10)    Rodlike Micelle Structure and Formation of Ionic liquid in Aqueous Solution by Molecular Simulation. Ind. Eng. Chem. Res., 2015, 54 (5), 1681-1688. 第一作者

11)    Dissolving process of a cellulose bunch in ionic liquids: a molecular dynamics study. Phys. Chem. Chem. Phys., 2015, 17, 17894-17905. 通讯作者

12)    Extractive desulfurization of fuel using N-butylpyridinium-based ionic liquids. RSC Adv., 2015, 5: 30234-30238. 第三作者

13)    Influence of Microstructure and Interaction on Viscosity of Ionic Liquids. Ind. Eng. Chem. Res., 2015, 54, 3505-3514. 第三作者

14)    Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory. Chin. J. Chem. Eng., 2015, 23, 1894-1906. 第三作者

15)    Is There any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation. J. Phys. Chem. B, 2015, 119, 6686-6695. 第五作者

16)    Ionic liquid clusters: structure, formation mechanism, and effect on the behavior of ionic liquids. Phys. Chem. Chem. Phys., 2014, 16 (13), 5893-5906. 第三作者

17)    Nano-sized polydopamine-based biomimetic catalyst for the efficient synthesis of cyclic carbonates. Tetrahedron Lett., 2014, 55(21), 3239-3243. 第三作者

18)    Insight into Cosolvent Effect of Cellulose Dissolution in Imidazolium-based Ionic Liquid Systems. J. Phys. Chem. B, 2013, 117, 9042-9049. 第二作者

19)    Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation. Carbohydr. Polym., 2013, 94: 723-730. 第二作者

20)    Structures and hydrogen bonds of biodegradable naphthenateionic liquids. Fluid Phase Equilib., 2013, 360: 169-179. 第三作者

21)    Micro-structures and Interaction Analyses of Phosphonium-based Ionic Liquids: A Simulation Study. J. Phys. Chem. B, 2012, 116: 4934-4942. 第一作者

22)    All-atom and United-atom Simulations of Guanidinium-based Ionic Liquids. Sci. China Ser., 2012, 55(8) 1573-1579. 第一作者

23)    The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation. J. Phys. Chem. B 2012, 116, 10876-10884. 第二作者

24)    Effects of cationic structure on cellulose dissolution in ionic liquids: A molecular dynamics study. ChemPhysChem, 2012, 13, 3126-3133. 第二作者

25)    Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level. J. Phys. Chem. B, 2012, 116: 1007-1017. 第三作者

26)    Mechanistic Aspects for the Direct Oxidative Esterification of Aldehydes with Alcohols over Pd Catalyst: A Computational Study. J. Mol.Cata. A: Chem. 2012, 358: 166-175. 第三作者

27)    Structure of Ionic Liquids under External Electric Field: A Molecular Dynamics Simulation. Mol. Sim., 2012, 38(3): 172-178. 第三作者

28)    Understanding the Interactions between Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules from Molecular Dynamics Simulation. Sci. China Ser., 2012, 55(8): 1557-1565. 第三作者

29)    Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2. Ind. Eng. Chem. Res. 2011. 50: 8323-8332. 第二作者

30)    Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-tetramethylguanidinium-based Ionic Liquids from Computer Simulations. AIChE J., 2011, 57: 507-516. 第五作者

31)    Molecular Dynamics Simulation of Desulfurization by Ionic Liquids. AIChE J., 2010. 56 (11): 2983-2996. 第一作者

32)    Molecular Simulation of Imidazolium Amino Acid based Ionic Liquids. Mol. Sim., 2010. 36 (14): 1123-1130. 第一作者

33)    Molecular Simulations of Phosphonium-based Ionic Liquid. Mol. Sim., 2010. 36(1), 79-86. 第一作者

34)    Molecular Dynamics Simulation of Dual Amino-functionalized Imidazolium-based Ionic Liquids. Fluid Phase Equilib., 2009. 284: 44-49. 第一作者

35)    Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes. J. Phys. Chem. C, 2009, 113: 10013-10020. 第三作者

36)    Structure-Property Relationships and Applications of Ionic Liquids. Prog. Chem. 2009, 21 (11): 2465-2473. 第三作者

37)    Molecular Dynamics Simulation of Acyclic Guanidinium-Based Ionic Liquids. Fluid Phase Equilib., 2008, 272: 1-7. 第一作者

38)    Ionic Liquids and Relative Process Design. Mol. Ther. Comp. Sys., 2008, 131: 143-191. 第八作者

39)    Molecular Simulation of Guanidinium-Based Ionic Liquids. J. Phys. Chem. B, 2007, 111: 5658-5668. 第一作者

40)    A Force Field for Molecular Simulation of Tetrabutylphosphonium Amino Acid Ionic Liquids. J. Phys. Chem. B, 2007, 111: 7078-7084. 第二作者

41)    Structure, Interaction and Property of Amino-Functionalized Imidazolium Ionic Liquids by Ab Initio Calculation and Molecular Dynamics Simulation. AIChE J., 2007, 53: 3210-3221. 第四作者

42)    New Force Field for Molecular Simulation of Guanidinium-Based Ionic Liquids. J. Phys. Chem. B, 2006, 110: 12062-12071. 第一作者

       1)  一种塔式烷基化反应生产装置, 中国发明专利. 申请号：201710233282.3, 申请人：张锁江、李优、刘晓敏、周志茂、刘瑞霞、赵国英等.

       2)  合成丙二醇醚的复合催化剂及制备方法, 中国发明专利. 申请号：201710367120.9, 申请人：刘瑞霞、张瑞锐、张锁江、刘晓敏、张军平、陈嵩嵩.

       3)  一种离子液体催化制备聚碳酸酯的方法, 中国发明专利. 申请号: 201710600601.X. 申请人：张锁江, 徐菲, 成卫国, 刘晓敏, 张延强, 孙玮, 张振才.