Application of molecular simulation to prediction of solubility parameter

被引：6
|
作者：
Suga, Y
Takahama, T
机构：
[1] Chemical Science Laboratories, Mitsubishi Chemical Corporation, Mie 510, No. 1, Toho-cho
来源：
CHEMISTRY LETTERS | 1996年 / 04期
关键词：
D O I：
10.1246/cl.1996.281
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Molecular dynamics simulations are performed for six types of solvents to predict the solubility parameters. Investigation of the deciding factor in determining these values is also reported.
引用
收藏
页码：281 / 282
页数：2
相关论文
共 50 条
  • [41] Prediction of aqueous solubility of PCBs based on molecular structure
    Guolan, Huang
    Rengao, Song
    Shugui, Dai
    Journal of Environmental Sciences (China) English Ed, 1993, 5 (01):
  • [42] Prediction of solubility of two-component molecular crystals
    Perlovich, German L.
    CRYSTENGCOMM, 2022, 24 (12) : 2217 - 2220
  • [43] Solubility Determination, Hansen Solubility Parameter, Molecular Simulation, and Thermodynamic Properties of 1,3-Diaminoguanidine Monohydrochloride in 12 Monosolvents from 273.15 to 323.15 K
    Sun, Xiangyu
    Liang, Hanbing
    Zhang, Dongmei
    Zhu, Yimin
    Wang, Bin
    Gao, Lingfeng
    Zhao, Huaiqing
    Zheng, Gengxiu
    Jiang, Xia
    Wang, Guan
    JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2025,
  • [44] Application an Artificial Neural Network for Prediction of Substances Solubility
    Pushkarova, Yaroslava
    Panchenko, Valentina
    Kholin, Yuriy
    IEEE EUROCON 2021 - 19TH INTERNATIONAL CONFERENCE ON SMART TECHNOLOGIES, 2021, : 82 - 87
  • [45] Molecular Dynamics Simulation of Antipolyelectrolyte Effect and Solubility of Polyzwitterions
    Yang Shengchun
    Zhu Youliang
    Qian Hujun
    Lu Zhongyuan
    CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2017, 33 (02) : 261 - 267
  • [46] Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber
    Khawaja, M.
    Sutton, A. P.
    Mostofi, A. A.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2017, 121 (01): : 287 - 297
  • [47] Molecular dynamics simulation of antipolyelectrolyte effect and solubility of polyzwitterions
    Shengchun Yang
    Youliang Zhu
    Hujun Qian
    Zhongyuan Lü
    Chemical Research in Chinese Universities, 2017, 33 : 261 - 267
  • [48] The solvation thermodynamics of rose acetate in four mixed solvents: Molecular dynamics simulation, molecular conformation analysis, machine learning and solubility prediction
    Wei, Ning
    Li, Wendian
    Wu, Lei
    Zhang, Xuejian
    Huang, Guiyuan
    Jian, Meiling
    Wang, Hongli
    Tao, Feiyan
    JOURNAL OF MOLECULAR LIQUIDS, 2024, 409
  • [49] Prediction of drug solubility in an acrylate adhesive based on the drug-polymer interaction parameter and drug solubility in acetonitrile
    Li, JW
    Masso, JJ
    Guertin, JA
    JOURNAL OF CONTROLLED RELEASE, 2002, 83 (02) : 211 - 221
  • [50] FINITE-ELEMENT SIMULATION OF TURBINE-GENERATOR TERMINAL FAULTS AND APPLICATION TO MACHINE PARAMETER PREDICTION
    TURNER, PJ
    IEEE TRANSACTIONS ON ENERGY CONVERSION, 1987, 2 (01) : 122 - 131
12345