Zhang Yong, Poe Derrick, Heroux Luke, Squire Henry, Doherty Brian W, Long Zhuoran, Dadmun Mark, Gurkan Burcu, Tuckerman Mark E, Maginn Edward J
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556 United States.
Department of Material Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996, United States.
J Phys Chem B. 2020 Jun 25;124(25):5251-5264. doi: 10.1021/acs.jpcb.0c04058. Epub 2020 Jun 16.
A range of techniques including physical property measurements, neutron scattering experiments, molecular dynamics, and classical molecular dynamics simulations are used to probe the structural, thermodynamic, and transport properties of a deep eutectic solvent comprised of a 1:2 molar ratio of choline chloride and ethylene glycol. This mixture, known as Ethaline, has many desirable properties for use in a range of applications, and therefore, understanding its liquid structure and transport properties is of interest. Simulation results are able to capture experimental densities, diffusivities, viscosities, and structure factors extremely well. The solvation environment is dynamic and dominated by different hydrogen bonding interactions. Dynamic heterogeneities resulting from hydrogen bonding interactions are quantified. Rotational dynamics of molecular dipole moments of choline and ethylene glycol are computed and found to exhibit a fast and slow mode.
一系列技术，包括物理性质测量、中子散射实验、分子动力学和经典分子动力学模拟，被用于探究由氯化胆碱和乙二醇摩尔比为1:2组成的深共熔溶剂的结构、热力学和传输性质。这种混合物，即乙aline，在一系列应用中具有许多理想的性质，因此，了解其液体结构和传输性质很有意义。模拟结果能够非常好地捕捉实验密度、扩散系数、粘度和结构因子。溶剂化环境是动态的，由不同的氢键相互作用主导。对由氢键相互作用产生的动态不均匀性进行了量化。计算了胆碱和乙二醇分子偶极矩的旋转动力学，发现其呈现出快和慢两种模式。
