I&EC 120-Study of ionic liquid solvation and aggregation by NMR spectroscopy and molecular dynamics simulations

被引:0
|
作者
Remsing, Richard C. [1 ]
Liu, Zhiwei [1 ]
O'Brien, Brendan B. [1 ]
Moyna, Guillermo [1 ]
机构
[1] Univ Sci Philadelphia, W Ctr Computat Chem & Drug Design, Dept Chem & Biochem, Philadelphia, PA 19104 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
120-IEC
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid
    Migliorati, Valentina
    Serva, Alessandra
    Aquilanti, Giuliana
    Olivi, Luca
    Pascarelli, Sakura
    Mathon, Olivier
    D'Angelo, Paola
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (04) : 2464 - 2474
  • [32] Microheterogeneities in Ionic-Liquid-Methanol Solutions Studied by FTIR Spectroscopy, DFT Calculations and Molecular Dynamics Simulations
    Roth, Christian
    Appelhagen, Andreas
    Jobst, Niels
    Ludwig, Ralf
    CHEMPHYSCHEM, 2012, 13 (07) : 1708 - 1717
  • [33] Probing relaxation models by means of Fast Field-Cycling relaxometry, NMR spectroscopy and molecular dynamics simulations: Detailed insight into the translational and rotational dynamics of a protic ionic liquid
    Overbeck, Viviane
    Golub, Benjamin
    Schroeder, Henning
    Appelhagen, Andreas
    Paschek, Dietmar
    Neymeyr, Klaus
    Ludwig, Ralf
    JOURNAL OF MOLECULAR LIQUIDS, 2020, 319
  • [34] Molecular dynamics involving proton exchange of a protic ionic liquid-water mixture studied by NMR spectroscopy
    Hasani, Mohammad
    Nordstierna, Lars
    Martinelli, Anna
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (39) : 22014 - 22021
  • [35] Chemical and physical properties of orthoconic liquid crystals: 2H NMR spectroscopy and molecular dynamics simulations
    Drzewicz, Anna
    Rossi, Martina
    Cifelli, Mario
    Saielli, Giacomo
    Tykarska, Marzena
    Domenici, Valentina
    SOFT MATTER, 2025, 21 (09) : 1646 - 1661
  • [36] I&EC 37-IV-SFG studies on the liquid-liquid interfaces of room temperature ionic liquids ([Cnmim]PF6) contacting molecular liquids
    Ouchi, Yukio
    Kim, Doseok
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [37] Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid
    Hazelbaker, Eric D.
    Budhathoki, Samir
    Katihar, Aakanksha
    Shah, Jindal K.
    Maginn, Edward J.
    Vasenkov, Sergey
    JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (30): : 9141 - 9151
  • [38] Solvation behavior of phenolic pollutants in aqueous solutions of imidazolium-based ionic liquids: A molecular dynamics simulations study
    Gougheri, Maryam Sadeghi
    Nejad, Hasti Hashemi
    Googheri, Motahare Sadeghi
    Googheri, Mohammad Sadegh Sadeghi
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2023, 1228
  • [39] Interaction of water with the model ionic liquid [bmim][BF4]:: Molecular dynamics simulations and comparison with NMR data
    Moreno, Margherita
    Castiglione, Franca
    Mele, Andrea
    Pasqui, Carlo
    Raos, Guido
    JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (26): : 7826 - 7836
  • [40] Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations
    Wang, Zhiping
    Zhang, Liang
    Chen, Xiaohua
    Cukier, Robert I.
    Bu, Yuxiang
    JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (24): : 8222 - 8226