[emim][Gly]/H_2O混合体系的分子动力学模拟研究和极化电荷模型的建立
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摘要
作为绿色溶剂,离子液体因其特殊的物理化学性质而备受研究者的关注。以天然氨基酸为先驱设计合成的氨基酸离子液体具有更好的环境友好性、生物相容性和生物降解功能,因此利用天然氨基酸设计合成功能化离子液体是离子液体在绿色化学中发挥作用的重要途径。研究发现,不管是疏水性离子液体还是亲水性离子液体都具有“吸水性”,而水分子的存在会极大地影响离子液体的物理化学性质,如黏度、电导率、反应活性、极性、表面性质、溶解度等性质。因此离子液体与水分子之间相互作用研究在基础研究和实际应用方面都具有重要作用。离子液体与水混合体系的研究从理论到实验都已有许多系统报道,但是迄今为止以天然氨基酸为阴离子的氨基酸离子液体与水混合体系的分子动力学研究还未见报道。本文采用分子动力学模拟的方法首次对基于甘氨酸阴离子的氨基酸离子液体[emim][Gly]和水的相互作用进行了系统的研究。
为更准确的预测大量水分子对咪唑甘氨酸离子液体宏观性质的影响,本文将调整后的Amber99力场应用于分子动力学模型程序(Tinker),在等温等压(NPT)系综和正则系综(NVT)系综下模拟温度为300K时纯[emim][Gly]体系以及[emim][Gly]与H2O以摩尔分数分别为1:3, 1:2, 1:1, 2:1, 3:1混合后的各种热力学和动力学性质。仔细探讨了液态下咪唑甘氨酸离子液体中大量阴阳离子相互作用的微观结构、[emim][Gly]分子的平衡存在方式、氢键网络结构等,模拟计算各体系的密度、汽化焓、自扩散系数、径向分布函数等物理化学信息,预测水分子的存在对咪唑甘氨酸离子液体宏观性质的影响。
在已报道的关于离子液体的理论研究中多数采用固定电荷模型,但是随着对氨基酸离子液体研究的日益发展,逐渐发现极化效应在离子液体中的作用不容忽视,因此极化电荷模型应运而生。本文基于密度泛函理论采用电负性均衡原理建立氨基酸离子液体的极化电荷模型,调节参数并确立了一套实用参数,利用该模型进行了初步的分子动力学模拟研究,结果与采用固定电荷模型模拟的结果具有很好的一致性,并且能够精确模拟体系中每个原子电荷随外场环境变化的变化,生动体现出极化电荷模型更能体现出极化效应对离子液体的影响,这为进一步将该极化电荷模型应用到离子液体与水混合体系相互作用研究奠定了基础。
咪唑甘氨酸离子液体与水相互作用的研究以及极化电荷模型的建立能够初步探索离子液体以及其与水相互作用的微观机制、水分子的存在状态等信息,从而预测水分子的存在对离子液体的黏度、电导率、反应活性、极性、表面性质以及离子液体的极化效应等的影响。本论文为咪唑甘氨酸离子液体更好的应用于化学合成、化学分离和电化学等方面奠定了理论基础。
In the search for alternatives to conventional solvents partly driven by the need for“green”chemistry and sustainable technology, but primarily because of the potential for novel synthetic routes and process designs, a number of environmentally benign media have been explored recently. Room-temperature ionic liquids (ILs) are one such class of solvents. To expand the utility of ionic liquids, IL-based mixed solvents have come into focus. In particular the solubility of water is an important factor for the industrial use of ILs in synthesis, electrochemistry, catalysis, industrial cleaning, solvent extraction and separations. It has been demonstrated that the addition of water can strongly affect the physical and chemical properties of ILs, such as viscosity, electrical conductivity, reactivity, polarity, surface characters, as well as solvation and solubility properties. Hence, information on the structures of ILs and their interactions with water are important not only in the fundamental research but also in practical applications. In this paper, the interaction bwtween water molecules and novel amino acid ionic liquids (AAILs) with 1-ethyl-3-methyl-imidazolium cation ([emim]+) and glycine anions ([Gly]-) has been firstly systematically investigated by molecular dynamics simulation.
To predict the effect of water molecules on the macroscopical properties of AAILs, the adjusted Amber99 force fields have been applied to molecular dynamics simulations by Tinker program. Various thermodynamics and dynamics properties of [emim][Gly] and [emim][Gly]/(H2O) mixture system (the mole fraction of H2O and ionic liquid are 1:3, 1:2, 1:1, 2:1, 3:1 respectively) at the temperature of 300K have been simulated in the isothermal-isobaric (NPT) ensemble and canonical ensemble(NVT). The microstructure, H-bond network of AAILs in the liquid state have been fully discussed, and the physicochemical properties, such as density, vapor enthalpy, self-diffusion and radial distribution function have been explored.
In the available models of ILs, most force fields are use fixed charges that depend only on atom type. Obviously such force fields do not produce charges that depend on geometry or respond to an exteral potential, especially, the charge distributions and polarility are very imported to ILs. Therefore, it is desirable to develop models with increased accuracy to describe different thermodynamic states and heterogeneous systems of ILs. Thus, a transferable intermolecular approach including fluctuaing charges is introduced by the combination of electronegativity equalization method (EEM) and molecular mechanics (MM). We adjust and establish a series of practical parameters, and use this model to make some preliminary molecular dynamics simulations. The results are well consistent with the fixed charge model and avaliable experimental results.
The investigation on the polarization charge model of AAILs, and the interaction between AAILs and water can explore the micromechanism of the water state in ILs, and the effect of water on the properties of AAILs, such as viscosity, conductivity, reaction activity polarity and solubility, and so on. This dissertation builds some theoretical foundation for the application of ionic liquids on chemical synthesis, chemical separation, electrochemistry, etc.
为更准确的预测大量水分子对咪唑甘氨酸离子液体宏观性质的影响,本文将调整后的Amber99力场应用于分子动力学模型程序(Tinker),在等温等压(NPT)系综和正则系综(NVT)系综下模拟温度为300K时纯[emim][Gly]体系以及[emim][Gly]与H2O以摩尔分数分别为1:3, 1:2, 1:1, 2:1, 3:1混合后的各种热力学和动力学性质。仔细探讨了液态下咪唑甘氨酸离子液体中大量阴阳离子相互作用的微观结构、[emim][Gly]分子的平衡存在方式、氢键网络结构等,模拟计算各体系的密度、汽化焓、自扩散系数、径向分布函数等物理化学信息,预测水分子的存在对咪唑甘氨酸离子液体宏观性质的影响。
在已报道的关于离子液体的理论研究中多数采用固定电荷模型,但是随着对氨基酸离子液体研究的日益发展,逐渐发现极化效应在离子液体中的作用不容忽视,因此极化电荷模型应运而生。本文基于密度泛函理论采用电负性均衡原理建立氨基酸离子液体的极化电荷模型,调节参数并确立了一套实用参数,利用该模型进行了初步的分子动力学模拟研究,结果与采用固定电荷模型模拟的结果具有很好的一致性,并且能够精确模拟体系中每个原子电荷随外场环境变化的变化,生动体现出极化电荷模型更能体现出极化效应对离子液体的影响,这为进一步将该极化电荷模型应用到离子液体与水混合体系相互作用研究奠定了基础。
咪唑甘氨酸离子液体与水相互作用的研究以及极化电荷模型的建立能够初步探索离子液体以及其与水相互作用的微观机制、水分子的存在状态等信息,从而预测水分子的存在对离子液体的黏度、电导率、反应活性、极性、表面性质以及离子液体的极化效应等的影响。本论文为咪唑甘氨酸离子液体更好的应用于化学合成、化学分离和电化学等方面奠定了理论基础。
In the search for alternatives to conventional solvents partly driven by the need for“green”chemistry and sustainable technology, but primarily because of the potential for novel synthetic routes and process designs, a number of environmentally benign media have been explored recently. Room-temperature ionic liquids (ILs) are one such class of solvents. To expand the utility of ionic liquids, IL-based mixed solvents have come into focus. In particular the solubility of water is an important factor for the industrial use of ILs in synthesis, electrochemistry, catalysis, industrial cleaning, solvent extraction and separations. It has been demonstrated that the addition of water can strongly affect the physical and chemical properties of ILs, such as viscosity, electrical conductivity, reactivity, polarity, surface characters, as well as solvation and solubility properties. Hence, information on the structures of ILs and their interactions with water are important not only in the fundamental research but also in practical applications. In this paper, the interaction bwtween water molecules and novel amino acid ionic liquids (AAILs) with 1-ethyl-3-methyl-imidazolium cation ([emim]+) and glycine anions ([Gly]-) has been firstly systematically investigated by molecular dynamics simulation.
To predict the effect of water molecules on the macroscopical properties of AAILs, the adjusted Amber99 force fields have been applied to molecular dynamics simulations by Tinker program. Various thermodynamics and dynamics properties of [emim][Gly] and [emim][Gly]/(H2O) mixture system (the mole fraction of H2O and ionic liquid are 1:3, 1:2, 1:1, 2:1, 3:1 respectively) at the temperature of 300K have been simulated in the isothermal-isobaric (NPT) ensemble and canonical ensemble(NVT). The microstructure, H-bond network of AAILs in the liquid state have been fully discussed, and the physicochemical properties, such as density, vapor enthalpy, self-diffusion and radial distribution function have been explored.
In the available models of ILs, most force fields are use fixed charges that depend only on atom type. Obviously such force fields do not produce charges that depend on geometry or respond to an exteral potential, especially, the charge distributions and polarility are very imported to ILs. Therefore, it is desirable to develop models with increased accuracy to describe different thermodynamic states and heterogeneous systems of ILs. Thus, a transferable intermolecular approach including fluctuaing charges is introduced by the combination of electronegativity equalization method (EEM) and molecular mechanics (MM). We adjust and establish a series of practical parameters, and use this model to make some preliminary molecular dynamics simulations. The results are well consistent with the fixed charge model and avaliable experimental results.
The investigation on the polarization charge model of AAILs, and the interaction between AAILs and water can explore the micromechanism of the water state in ILs, and the effect of water on the properties of AAILs, such as viscosity, conductivity, reaction activity polarity and solubility, and so on. This dissertation builds some theoretical foundation for the application of ionic liquids on chemical synthesis, chemical separation, electrochemistry, etc.
引文
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