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Investigation of [emim][Gly]/H2O Mixture Systems: a DFT Study and a Polarizable Charge Model

Author: ZhuMeiJun
Tutor: WuYang
School: Liaoning University
Course: Physical and chemical
Keywords: Amino acid ionic liquids Water Density functional theory Polarization charge model Electronegativity equalization principle Molecular dynamics simulations
CLC: O645.1
Type: Master's thesis
Year: 2011
Downloads: 23
Quote: 1
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Abstract


As green solvents, ionic liquids because of their special physical and chemical properties have attracted much attention of the researchers. Natural amino acids as a pioneer in the design synthesis of amino acid ionic liquid has a better environment friendly, biocompatible and biodegradable, so take advantage of the design and synthesis of a naturally occurring amino acid functionalized ionic liquid ionic liquid play a role in green chemistry . The study found that, regardless of the hydrophobic ionic liquid, or a hydrophilic ionic liquid having a \surface properties, solubility and other properties. The interaction between the ionic liquid and water molecules research in basic research and practical applications have an important role. Ionic liquid mixed with water system from theory to experiment, many systems have been reported, but so far anion natural amino acids amino acid ionic liquid is mixed with water system has not been reported molecular dynamics study. In this paper, the method of molecular dynamics simulation of the amino acid glycine anion-based ionic liquid [emim] [Gly] for the first time, and the interaction of water system. Amber99 force field used in molecular dynamics program (Tinker), this article will be adjusted to more accurately predict the impact of a large number of water molecules on the imidazole glycine macroscopic properties of ionic liquids, in the isothermal-isobaric (NPT) ensemble and canonical ensemble (NVT) ensemble analog temperature at 300K pure [emim] [Gly] system [emim] [Gly] with H2O to mole fraction of 1:3, 1:2, 1:1, 2:1, 3 : 1 mixed thermodynamic and kinetic properties. Carefully investigate the microscopic structure of the liquid imidazole glycine ionic liquids under a large number of anion and cation interaction, [emim] [Gly] molecules exist in equilibrium, the hydrogen bonding network structure, simulation calculation density of each system, the enthalpy of vaporization, the self-diffusion coefficient radial distribution function and other physical and chemical information, to predict the presence of water molecules on the imidazole glycine macroscopic properties of ionic liquids. The majority of the fixed-charge model theoretical studies have been reported on the ionic liquid, but with the growing development of amino acid ionic liquid research, gradually found that polarization effects can not be ignored in the ionic liquid, therefore the polarization charge model should be delivered while Health. Based on density functional theory electronegativity equalization principle to establish the the polarization charge model of amino acid ionic liquid, adjust parameters and to establish a set of practical parameters, preliminary molecular dynamics simulation study using the model results with a fixed charge The model results were in good agreement with each atomic charge and be able to accurately simulate the system with changes in the field of environmental change, a vivid manifestation of the polarization charge model to better reflect the polarization effect of the ionic liquid, which is ionic liquid mixed with water system interaction research laid the foundation for further the polarization charge model applications to. Imidazol glycine ionic liquid interaction with water and the polarization charge model create initially explored the ionic liquid and the microscopic mechanism of its interaction with water, the presence of water molecules state information, thereby predicting the presence of water molecules on the ionic liquid, viscosity, electrical conductivity, reactivity, polarity, surface properties, and the ionic liquid polarization effects, etc.. In this thesis, the imidazole glycine better ionic liquids used in chemical synthesis, chemical separation, and electrochemical laid a theoretical foundation.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Solution > Liquid solution
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