新材料,精细化工

1、气体吸附分离：碳捕集，储氢，有毒污染物吸附，PSA工艺优化等；
2、工业催化：氨氮气体的催化利用，催化剂设计，反应机理计算；
3、分子热力学模型：预测复杂体系的汽液相平衡，电解质溶液模型开发等。

1、大数据分子模拟预测：收集和设计了近十万种新型微孔材料、介孔材料包括MOFs、COFs、分子筛、液体孔材料等，开发了自主知识产权的设计分析软件“PyMSATm”，并申请了相关专利。
2、量子化学计算：掌握主要量子化学计算工具（Gaussian、DMol3、VASP、CASTEP等），并开发物性分析工具，可以快速获得反应路径分析（过渡态搜索）、力学性能预测（模量分析）、微观结构建模（多维孔道建模）等。
3、化工过程模拟优化：自主开发基于PSA吸附分离工艺的化工工艺流程，基于机器学习方法等智能化工过程分析、优化工艺条件指导新材料设计。
4、分子热力学COSMO-SAC模型：自主开发了基于C语言、Matlab语言、python语言的COSMO-SAC模型程序，并结合分子构型特征，预测复杂难测的多相系统相平衡计算。

研究成果发表在AIChE Journal、Chemical Engineering Science、Industrial & Engineering Chemistry Research、Chemical Engineering Journal 、Chemical Communications等国际知名化学化工期刊上，其中一篇文章被AIChE Journal期刊评为“Top Tier”研究贡献。

1. Xiao-Bo Ding, Fang Li, Qing-Cheng Cao, Han Wu, Yuan-Hang Qin, Li Yang*, Tielin Wang, Xiaotao Zheng, Cun-Wen Wang, Core-shell S-doped g-C3N4@P123 derived N and S co-doped carbon as metal-free electrocatalysts highly efficient for oxygen reduction reaction, Chemical Engineering Journal, 2022, 429, 132469
2. Li Zhang, Yuan-Hang Qin, Li Yang*, Cun-Wen Wang, Multi-role graphitic carbon nitride-derived highly porous iron/nitrogen co-doped carbon nanosheets for highly efficient oxygen reduction catalyst, Journal of Colloid and Interface Science, 2021, 582, 1257–1265
3. Xiao-Bo Ding, Li Zhang, Yuan-Hang Qin, Li Yang*, Cunwen Wang, Changjun Peng, Highly porous Fe/N/C catalyst for oxygen reduction: the importance of pores, Chem. Commun., 2021, 57, 6935–6938
4. Pan Huang, Zhijian Yin, Yun Tian, Jie Yang, Wei Zhong, Chunzhong Li, Cheng Lian, Li Yang*, Honglai Liu, Anomalous diffusion in zeolites, Chemical Engineering Science, 2021, 246, 116995
5. Zhijian Yin, Houyang Chen, Li Yang*, Changjun Peng, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang, Investigations of CO2 Capture from Gas Mixtures Using Porous Liquids, Langmuir, 2021, 37, 1255-1266
6. Li Yang*, Jiafeng Lu, Houyang Chen,Eli Ruckenstein, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang, Screening and Improving Porous Materials for Ultradeep Desulfurization of Gasoline, Ind. Eng. Chem. Res., 2021, 60, 604-613
7. Li Zhang, Yuan-Hang Qin, Li Yang*, Cun-Wen Wang, Multi-role graphitic carbon nitride-derived highly porous iron/nitrogen co-doped carbon nanosheets for highly efficient oxygen reduction catalyst, J. Colloid Interface Sci., 2021, 582, 1257-1265
8. Li Yang*, Changjun Peng, Honglai Liu, Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration, Chem. Phys. Lett. 2020, 754, 137708
9. Peng Jiang, Hongguan Wu, Leying Qing, Xiaofei Xu, Zhehui Jin, Li Yang*, Shuangliang Zhao, Wetting Transition of Ionic Substrate by Modulating Surface Charge Distribution, Langmuir 2020, 36 (13), 3667-3675
10. Xumiao Zhou, Yuanyuan Yu, Houyang Chen, Li Yang*, Yuanhang Qin, Tielin Wang, Wei Sun, and Cunwen Wang, Porous Material Screening and Evaluation for Deep Desulfurization of Dry Air, Langmuir 2020, 36 (11), 2775-2785
11. Chen Yu, Li Yang*, Houyang Chen, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang, Microscale investigations of mechanical responses of TKX-50 based polymer bonded explosives using MD simulations, Comp. Mater. Sci. 2020, 172, 109287
12. Miao Li, Houyang Chen, Xingqing Xiao, Li Yang*, Changjun Peng, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang, Computational study of transition states for reaction path of energetic material TKX-50, J. Energ. Mater. 2019, 37(2), 240-250
13. Mingxuan Fan, Yuqiang Shen, Yusen Zheng, Xianglin Yu, Miao Li, Liang Xu, Jiapei Wang, Li Yang, Junbo Li, Pyridazine-Containing Diazatwistanthracene and Tetraazatwisttetracene: Synthesis, Crystal Structures and Third Order Non-linear Optical Properties, ChemistrySelect, 2019, 4 (9), 2810-2814
14. 陈晓锋，宁贺佳，杨犁*，彭昌军，孙炜，分子模拟研究微孔材料对光气吸附扩散性能的影响及材料筛选，高等学校化学学报，2019, 40(2), 317-325
15. Zhiguo Yan, Sai Tang, Xumiao Zhou, Li Yang*, Xingqing Xiao, Houyang Chen, Yuanhang Qin, Wei Sun, All-Silica Zeolites Screening for Capture of Toxic Gases from Molecular Simulation, Chin. J. Chem. Eng. 2019, 27 (1), 174–181
16. 余园园, 杨犁*, 彭昌军, 孙炜, 分子动力学模拟不同类型MOFs材料对NO2气体扩散影响, 高校化学工程学报, 2018, 32(4), 823-830
17. Xumiao Zhou, Zejun Su, Houyang Chen, Xingqing Xiao, Yuanhang Qin, Li Yang*, Zhiguo Yan, Wei Sun, Capture of pure toxic gases through porous materials from molecular simulations, Mol. Phys. 2018, 116, 2095-2107
18. Yu-Yan Gan, Si-Li Zhou, Xiao Dai, Han Wu, Zi-Yao Xiong, Yuan-Hang Qin, Jiayu Ma, Li Yang, Zai-Kun Wu, Tie-Lin Wang, Wei-Guo Wang, Cun-Wen Wang, Effect of iron salt type and dosing mode on Fenton-based pretreatment of rice straw for enzymatic hydrolysis, Bioresour. Technol. 2018, 265, 394-398
19. Jun-Feng Zhou, Cun-Cheng Liu, Jia-Yu Ma, Yuan-Hang Qin, Zai-Kun Wu, Li Yang, Tie-Lin Wang, Wei-Guo Wang, Cun-Wen Wang, Intensification of potassium leaching from phosphorus-potassium associated ore with lauryl alcohol, Sep. Purif. Technol. 2018, 191, 1-7
20. Xianglin Yu, Jiaqi Wan, Shao Chen, Miao Li, Junkuo Gao, Li Yang, Huisheng Wang, Dugang Chen, Zhiquan Pan, Junbo Li, Pyridine-ring containing twisttetraazaacene: Synthesis, physical properties, crystal structure and picric acid sensing, Talanta 2017, 174, 462–467
21. Wei-Lin Chen, Chieh-Ming Hsieh, Li Yang, Chan-Chia Hsu, and Shiang-Tai Lin, A Critical Evaluation on the Performance of COSMO-SAC Models for Vapor-Liquid and Liquid-Liquid Equilibrium Predictions Based on Different Quantum Chemical Calculations, Ind. Eng. Chem. Res. 2016, 55, 9312−9322
22. Xingqing Xiao, Binwu Zhao, Li Yang*, Xiaodong Liang, Yingqian Ren, Probe the Binding Mode of Aristololactam-β-D-glucoside to Phenylalanine Transfer RNA in Silico, ChemistrySelect, 2016, 1(17), 5430-5439
23. Li Yang, Chih-Wei Chang, Shiang-Tai Lin, A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations, AIChE J., 2016, 62(11), 4047–4054
24. Mei-Fang Zhang, Yuan-Hang Qin, Jia-Yu Ma, Li Yang, Zai-Kun Wu, Tie-Lin Wang, Wei-Guo Wang, Cun-Wen Wang, Depolymerization of microcrystalline cellulose by the combination of ultrasound and Fenton reagent, Ultrason. Sonochem., 2016, 31, 404-408
25. Xingqing Xiao, Binwu Zhao, Li Yang, Yingqian Ren, Effect of curvature on properties of diblock copolymers confined between two coaxial cylinders: 2. Domain adjustement in a curved bilayer, Chem. Phys. Lett. 2015, 639, 326-334
26. Li Yang, Shiang-Tai Lin, Rapid Prediction of Solvation Free Energy and Vapor Pressure of Liquid and Solid from Molecular Dynamics Simulation, AIChE J., 2015, 61(7), 2298-2306
27. Li Yang, Changjun Peng, Honglai Liu, Ying Hu, and Stanley I. Sandler, Predicting adsorption of n-perfluorohexane in BCR-704 by molecular simulation, Fluid Phase Equilib. 2014, 366, 165-170
28. Sun Wei, Fang Yuan, Wang Peng, Yang Li, Adsorption of organonitrogen on surface of nickel-molybdenum sulfide catalyst, J. Wuhan Inst. Tech., 2013, 35(12), 35-39
29. Sun Wei, Wang Peng, Yang Li, Fang Yuan, Adsorption of dibenzothiophene hydrodesulfurization process over NiMoS Catalyst, J. Wuhan Inst. Tech., 2013, 35(2), 51-56
30. Li Yang, Alauddin Ahmed, and Stanley I. Sandler. Comparison of Two Simulation Methods to Compute Free Energies and Partition Coefficients, J. Comput. Chem. 2013, 34, 284-293 Feb.
31. Li Yang, Stanley I. Sandler, Dionisios G. Vlachos, Changjun Peng, Honglai Liu, and Ying Hu, Adsorption and Diffusion of Methanol, Glycerol and their Mixtures in a Metal Organic Framework, Ind. Eng. Chem. Res. 2011, 50(24), 14084–14089
32. Li Yang, Stanley I. Sandler, Changjun Peng, Honglai Liu, and Ying Hu, Prediction of the Phase Behavior of Ionic Liquid Solutions, Ind. Eng. Chem. Res. 2010, 49(24), 12596–12604
33. Li Yang, Xiaochun Xu, Changjun Peng, Honglai Liu, and Ying Hu, Prediction of Vapor–Liquid Equilibrium for Polymer Solutions Based on the COSMO-SAC Model, AIChE J., 2010, 56(10), 2687-2698

1. 基于第一性原理的分子热力学模型开发及其在化工过程模拟中的应用，国家自然科学青年基金项目
2. 物质纯化中利用分子模拟预测量子同位素效应对热力学性质影响, 湖北省自然科学基金面上项目
3. 湖北省青年科技晨光计划，湖北省科技协会
4. 绿色功能化改性UiO-66吸附材料制备和吸附分离机理研究，绿色化工过程教育部重点实验室创新基金
5. 醇燃料电池膜用材料工程化开发项目，Alfa Laval Nakskov A/S，横向项目
6. 制备双季戊四醇的催化剂和合成工艺关键技术研究，横向项目