分布构效关系分布构效关系
团队名称
分布构效关系
团队成员
王强
教授
电话：
022-60600046
Email:
wang_q@tust.edu.cn
办公室：
8-437
闫方友
讲师
电话：
022-60600046
Email:
yanfangyou@tust.edu.cn
办公室：
8-437
研究方向
课题组主要成员长期从事化工热力学、化工分离过程、化工计算、化工数据和环境化学等方面研究工作。
研究成果
1
提出并建立了定位分布贡献理论。本理论完全、彻底的解决了50多年来物性计算领域有机物同分异构体无法分辨的世界性难题; 并且定位分布贡献理论成功的将有机物的临界温度、临界压力、临界体积、临界压缩因子、偏心因子、沸点、熔点、闪点、蒸发焓和熔化焓等性质，用一个完全相同的广义定位分布贡献函数表示，具有完全的广义性、稳定性和准确性。统一了基于基团贡献思想所建立、衍化出来的对于有机物热力学性质估算的所有计算方法及理论。
2
提出范数描述符并成功用于定量构效关系模型。范数描述符由分子特征矩阵计算得到。分子特征矩阵由两部分构成：欧氏空间距离矩阵和增广矩阵。欧氏空间距离矩阵用来描述各个原子在分子中的空间位置。增广矩阵是对应距离矩阵建立起来的针对各个原子的特征识别矩阵。范数描述符具有广义性，已成功应用于药物活性、毒性数据预测，离子液体物性、毒性预测，有机物基本性质估算。
科研项目
国家自然科学基金面上项目，定位分布贡献方法及其在计算热力学性质中的应用，
20976131
已结题。
国家自然科学基金石油化工联合基金项目
, U1162104
、
CO2
驱油系统热力学性质和传递性质
QSAR
研究，已结题。
国家自然科学基金青年项目
, 21306137
、非线性
Kalman
滤波法计算有机物不同温度下的热力学性质，在研。
科研论文
1.
Fangyou Yan, Qiaoyan Shang, Shuqian Xia, Qiang Wang*, and Peisheng Ma. Topological Study on the Toxicity of Ionic Liquids on Vibrio fischeri by the Quantitative Structure-Activity Relationship Method. Journal of Hazardous Materials, 2015, 286 , 410-415
（
SCI; IF: 4.529
，
top journal
）
2.
Fangyou Yan, Hao Wu, Wei Li, Jinli Zhang. Simultaneous optimization of heat-integrated water networks by a nonlinear program. Chemical Engineering Science, 2015
（
SCI; IF: 2.337
，
top journal
）
3.
Fangyou Yan, Ze Yan, Wei Li, Jinli Zhang. Inflection Point Method (IPM): A New Method for Single-Contaminant Industrial Water Networks Design. Chemical Engineering Science, 2015, 126, 529- 542.
（
SCI; IF: 2.337
，
top journal
）
4.
Hao Wu, Fangyou Yan, Wei Li, Jinli Zhang. Simultaneous Heat Exchanger Network Synthesis Involving Nonisothermal Mixing Streams with Temperature-Dependent Heat Capacity. Industrial & Engineering Chemistry Research 2015, 54, 8979–8987.
（
SCI; IF: 2.587
，
top journal
）
5.
Fangyou Yan, Qiaoyan Shang, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting the Densities of Ionic Liquids by the Quantitative Structure Property Relationship Method Using a Topological Index. Journal of Chemical & Engineering Data, 2015, 60, 734-739.
（
SCI; IF: 2.037
）
6.
Wang, Qiang(*)
，
Jia, Qingzhu
，
Yan, Lihong
，
Xia, Shuqian
，
Ma, Peisheng
，
Quantitative structure-toxicity relationship of the aquatic toxicity for various narcotic pollutants using the norm indexes
，
Chemosphere
，
2014
，
108
：
383-387
。
（
SCI; IF: 3.34
，
top journal
）
7.
Zhu Zhi-Chen
，
Wang Qiang(*)
，
Jia Qing-Zhu
，
Xia Shu-Qian
，
Ma Pei-Sheng
，
Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds
，
Acta Physico – Chimica Sinica
，
2014
，
30
（
6
）：
1086.
（
SCI; IF: 0.852
）
8.
Lipu Wang, Kewei Han, Shuqian Xia, Peisheng Ma, Fangyou Yan. Measurement and correlation of critical properties for binary mixtures and ternary mixtures containing gasoline additives. Journal of Chemical Thermodynamics, 2014, 74, 161-168.
（
SCI; IF: 2.297
）
9.
Hao Li, Shuqian Xia, Peisheng Ma, Fangyou Yan, Zhen Yang, Yang Li. Isobaric (vapour + liquid) equilibria for three binary systems (toluene + anisole, n-butylbenzene + anisole, and guaiacol + anisole) at101.33 kPa. Fluid Phase Equilibria, 2014, 369, 109–114
（
SCI; IF: 2.379
）
10.
Zhen Yang, Shuqian Xia, Qiaoyan Shang, Fangyou Yan, and Peisheng Ma. Isobaric Vapor −Liquid Equilibrium for the Binary System (Ethane-1,2-diol + Butan-1,2-diol) at (20, 30, and 40) kPa. Journal of Chemical & Engineering Data, 2014, 59, 825–831
（
SCI; IF: 2.004
）
11.
Qiaoyan Shang, Fangyou Yan, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting the Surface Tensions of Ionic Liquids by the Quantitative Structure Property Relationship Method Using a Topological Index. Chemical Engineering Science, 2013, 101, 266-270.
（
SCI; IF: 2.337
，
top journal
）
12.
Fangyou Yan, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting the melting points of ionic liquids by the Quantitative Structure Property Relationship method using a topological index. Journal of Chemical Thermodynamics, 2013, 62, 196-200.
（
SCI; IF: 2.297
）
13.
Fangyou Yan, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting the glass transition temperature of ionic liquids by the quantitative structure property relationship method using a topological index. Fluid Phase Equilibria, 2013, 358, 166-171.
（
SCI; IF: 2.379
）
14.
Kewei Han, Shuqian Xia, Peisheng Ma, Fangyou Yan, Tao Liu. Measurement of critical temperatures and critical pressures for binary mixtures of methyl tert-butyl ether (MTBE) + alcohol and MTBE + alkane. Journal of Chemical Thermodynamics, 2013, 62 222-117.
（
SCI; IF: 2.297
）
15.
Zhu Zhi-Chen
，
Wang Qiang(*)
，
Jia Qing-Zhu
，
Tang Hong-Mei
，
Ma Pei-Sheng
，
Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants
，
Acta Physico – Chimica Sinica
，
2013
，
29
（
1
）：
30-34
。
1
，
SCI
16.
Yan Qiao, Fangyou Yan, Shuqian Xia, and Peisheng Ma. Densities and Viscosities of 1-butyl-3-methylimidazolium Hexafluorophosphate [bmim][PF6] + CO2 Binary System: Determination and Correlation. Chinese Journal of Chemical Engineering , 2013, 21, 1284 -1290.
（
SCI; IF: 0.920
）
17.
Fangyou Yan, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting the Toxicity of Ionic Liquids in Leukemia Rat Cell Line by the Quantitative Structure-Activity Relationship Method Using Topological Indexes. Industrial & Engineering Chemistry Research 2012, 51, 13897-13901.
（
SCI; IF: 2.587
，
top journal
）
18.
Wang, Qiang(*)
，
Jia, Qingzhu
，
Ma, Peisheng
，
Prediction of the Acentric Factor of Organic Compounds with the Positional Distributive Contribution Method
，
Journal of Chemical and Engineering Data
，
2012
，
57
（
1
）：
169-189
。
3
，
SCI
19.
Fangyou Yan, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting the decomposition temperature of ionic liquids by the quantitative structure-property relationship method using a new topological index. Journal of Chemical & Engineering Data 2012, 57, 805-810.
（
SCI; IF: 2.037
）
20.
Fangyou Yan, Shuqian Xia, Qiang Wang
*, and Peisheng Ma. Predicting toxicity of ionic liquids in acetylcholinesterase enzyme by the Quantitative Structure-Activity Relationship method using topological indexes. Journal of Chemical & Engineering Data 2012, 57, 2252-2257.
（
SCI; IF: 2.037
）
21.
Qingzhu Jia, Qiang Wang
*, Peisheng Ma, Shuqian Xia, Fangyou Yan, and Hongmei Tang. Prediction of the Flash Point Temperature of Organic Compounds with the Positional Distributive Contribution Method. Journal of Chemical & Engineering Data, 2012, 57, 3357-3367.
（
SCI; IF: 2.037
）
22.
Wang Qiang*,Jia Qingzhu,Ma Peisheng,Prediction of the Acentric Factor of Organic Compounds with the Positional Distributive Contribution Method, Journal of Chemical & Engineering Data, 2012, 57, 169-189.
（
SCI; IF: 2.037
）
23.
Yan Qiao, Fangyou Yan, Shuqian Xia, Shen Yin, and Peisheng Ma. Densities and viscosities of [Bmim][PF6 ] and binary systems [Bmim][PF6] + Ethanol, [Bmim][PF6] + Benzene at several temperatures and pressures: De-termined by the falling-ball method. Journal of Chemical & Engineering Data, 2011, 56, 2379 -2385.
（
SCI; IF: 2.037
）
24.
Jia Qingzhu, Wang Qiang*, Ma Peisheng, Positional Distributive Contribution Method for the Prediction of the Normal Boiling Vaporization Enthalpy of Organic Compounds, Journal of Chemical & Engineering Data 2010,(55),5614–5620.
（
SCI; IF: 2.037
）
25.
Wang Qiang*,J ia Qingzhu, Ma Peisheng, Position Group Contribution Method for the Prediction of the Critical Compressibility Factor of Organic Compounds, Journal of Chemical & Engineering Data 2009(54),1916–1922.
（
SCI; IF: 2.037
）
26.
Wang Qiang*, Ma Peisheng
，
Nai Shifeng
，
Position Group Contribution Method for Predicting the Melting Point of Organic Compounds
，
Chinese Journal of Chemical Engineering
，
2009(17),468-472.
（
SCI; IF: 0.920
）
27.
Wang Qiang*, Ma Peisheng, Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds
，
Chinese Journal of Chemical Engineering
,2009(17),254-258.
（
SCI; IF: 0.920
）
28.
Wang Qiang, Ma Peisheng, Jia Qingzhu, Position Group Contribution Method for the Prediction of Critical Temperatures of Organic Compounds, Journal of Chemical & Engineering Data 2008(53), 1103-1109.
（
SCI; IF: 2.037
）
29.
Wang Qiang, Jia Qingzhu, Ma Peisheng, Position Group Contribution Method for the Prediction of Critical Pressure of Organic Compounds, Journal of Chemical & Engineering Data 2008(53),1877-1885.
（
SCI; IF: 2.037
）
30.
Jia Qingzhu, Wang Qiang*, Ma Peisheng, Position Group Contribution Method for the Prediction of Critical Volume of Organic Compounds, Journal of Chemical & Engineering Data 2008(53),2606-2612.
（
SCI; IF: 2.037
）