杨犁，博士，副教授（特聘教授），硕士生导师
地址：中国.湖北.武汉.东湖新技术开发区光谷一路206号，
59白菜网
邮编：430205
Email：liyang@wit.edu.cn
教育背景
2006 –2012 华东理工大学，物理化学，博士
2009 – 2011 美国特拉华大学，化学工程，国家公派留学
2001 – 2005 武汉化工学院，化学工程与工艺，学士
工作履历
2015.6 至今 59论坛白菜专区，59白菜网，特聘教授
2013 – 2015 国立台湾大学，化学工程系，博士后
2012 – 2013 59论坛白菜专区，59白菜网，讲师
2005 – 2005 武汉双虎涂料有限公司，研发工程师
学术兼职
美国化学工程师学会（AIChE）会员，中国化学会会员
研究领域
分子热力学：利用机器学习（machinelearning）方法基于分子结构2D和3D构型，开发预测型热力学模型（COSMO-SAC model），及其在复杂体系中的应用。
分子模拟：研究新型微孔材料、介孔材料对有毒有害污染物的治理（MOFs，COFs，zeolites），并结合大数据筛选设计新型材料分子（molecular design）；同时研究CO2的捕集（CO2 capture），设计新型液体孔材料，固体孔材料。
化学反应动力学：利用量子化学计算工具（Gaussian etc.），计算化学反应的限度以及催化剂对反应过渡态的影响。
材料力学性能预测：从分子微观结构预测材料的宏观力学性能，优化材料的应用范围及提升材料性能极限。
学术成果
代表性论文：
1. Peng Jiang,Hongguan Wu, Leying Qing, Xiaofei Xu, Zhehui Jin, Li Yang*, Shuangliang Zhao,Wetting Transition of Ionic Substrate by Modulating Surface ChargeDistribution, Langmuir2020, 36 (13), 3667-3675
2. Xumiao Zhou,Yuanyuan Yu, Houyang Chen, Li Yang*, Yuanhang Qin, Tielin Wang, Wei Sun, andCunwen Wang, Porous Material Screening and Evaluation for Deep Desulfurizationof Dry Air, Langmuir2020, 36 (11), 2775-2785
3.Chen Yu, Li Yang*,Houyang Chen, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang, Microscale investigationsof mechanical responses of TKX-50 based polymer bonded explosives using MDsimulations, Comp. Mater. Sci.2020, 172, 109287
4.Miao Li, HouyangChen, Xingqing Xiao, Li Yang*, Changjun Peng, Yuanhang Qin, Tielin Wang, WeiSun, Cunwen Wang, Computational study of transition states for reaction path ofenergetic material TKX-50, J. Energ. Mater., 2019, 37(2), 240-250
5.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
6. Zhiguo Yan, SaiTang, Xumiao Zhou, Li Yang*, Xingqing Xiao, Houyang Chen, Yuanhang Qin, WeiSun, All-Silica Zeolites Screening for Capture of Toxic Gases from MolecularSimulation, Chin. J. Chem. Eng.2019, 27 (1), 174–181
7.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
8.Xumiao Zhou, ZejunSu, Houyang Chen, Xingqing Xiao, Yuanhang Qin, Li Yang*, Zhiguo Yan, Wei Sun,Capture of pure toxic gases through porous materials from molecularsimulations, Mol. Phys.2018, 116, 2095-2107
9.Wei-Lin Chen,Chieh-Ming Hsieh, Li Yang, Chan-Chia Hsu, and Shiang-Tai Lin, A CriticalEvaluation on the Performance of COSMO-SAC Models for Vapor-Liquid andLiquid-Liquid Equilibrium Predictions Based on Different Quantum ChemicalCalculations, Ind. Eng. Chem. Res. 2016, 55, 9312−9322
10. Xingqing Xiao,Binwu Zhao, Li Yang*, Xiaodong Liang, Yingqian Ren, Probe the Binding Mode ofAristololactam-β-D-glucoside to Phenylalanine Transfer RNA in Silico,ChemistrySelect, 2016, 1(17), 5430-5439
11.Li Yang, Chih-WeiChang, Shiang-Tai Lin, A novel multiscale approach for rapid prediction ofphase behaviors with consideration of molecular conformations, AIChE J., 2016,62(11), 4047–4054
12.Xingqing Xiao,Binwu Zhao, Li Yang, Yingqian Ren, Effect of curvature on properties of diblockcopolymers confined between two coaxial cylinders: 2. Domain adjustement in acurved bilayer, Chem. Phys. Lett.2015, 639, 326-334
13. Li Yang,Shiang-Tai Lin, Rapid Prediction of Solvation Free Energy and Vapor Pressure ofLiquid and Solid from Molecular Dynamics Simulation, AIChEJ., 2015, 61(7),2298-2306
14. Li Yang,Changjun Peng, Honglai Liu, Ying Hu, and Stanley I. Sandler, Predictingadsorption of n-perfluorohexane in BCR-704 by molecular simulation, Fluid PhaseEquilib.2014, 366, 165-170
15. Li Yang, AlauddinAhmed, and Stanley I. Sandler. Comparison of Two Simulation Methods to ComputeFree Energies and Partition Coefficients, J. Comput. Chem.2013, 34, 284-293
16. Li Yang, StanleyI. Sandler, Dionisios G. Vlachos, Changjun Peng, Honglai Liu, and Ying Hu,Adsorption and Diffusion of Methanol, Glycerol and their Mixtures in a MetalOrganic Framework,Ind. Eng. Chem. Res. 2011,50(24), 14084–14089
17. Li Yang, StanleyI. Sandler, Changjun Peng, Honglai Liu, and Ying Hu, Prediction of the PhaseBehavior of Ionic Liquid Solutions, Ind. Eng. Chem. Res.2010, 49(24),12596–12604
18.Li Yang, XiaochunXu, Changjun Peng, Honglai Liu, and Ying Hu, Prediction of Vapor–LiquidEquilibrium for Polymer Solutions Based on the COSMO-SAC Model, AIChEJ., 2010,56(10), 2687-2698
授权发明专利：
1．软件著作权：Python Multipurpose SimulationAnalysis Tools Package for MuSiC Software [简称：PyMSATm]V1.0，登记号：2017SR719124，原始取得，全部权利，2017.10.1
2．软件著作权：Python Multipurpose SimulationAnalysis Tools Package for MuSiC Software [简称：PyMSATm]V2.0，登记号：2019SR0467634，原始取得，全部权利，2019.3.1
获奖情况
2019全国老员工化工设计竞赛一等奖、二等奖、三等奖（指导教师）
2018全国老员工化工设计竞赛一等奖、二等奖、三等奖（指导教师）
2017全国老员工化工设计竞赛 一等奖、二等奖（指导教师）
2017湖北省第十届老员工化学（化工）员工创新成果报告会 二等奖（指导教师）
2016全国老员工化工设计竞赛 二等奖、三等奖（指导教师）
2015全国老员工化工设计竞赛 三等奖（指导教师）
