Atilhan Mert, Aparicio Santiago
Department of Chemical Engineering, Qatar University , P.O. Box 2713, Doha, Qatar.
Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
J Phys Chem B. 2017 Jan 12;121(1):221-232. doi: 10.1021/acs.jpcb.6b09714. Epub 2016 Dec 22.
The properties of selected deep eutectic solvents (DESs) comprising choline chloride as a hydrogen bond acceptor and several types of hydrogen bond donors under static and dynamic external electric fields (EEFs) have been studied in this work using classical molecular dynamics simulations. The effects of field intensities under static conditions and of field frequencies under dynamic conditions were simulated. The response of the fluids to the external fields was analyzed from the changes in dipolar arrangements, intermolecular interaction energies, nanoscopic arrangements, and molecular diffusion. These results show for the very first time the nonequilibrium behavior of DESs under EEFs.
在这项工作中，我们使用经典分子动力学模拟研究了选定的深共晶溶剂（DESs）的性质，这些溶剂以氯化胆碱作为氢键受体，并含有几种类型的氢键供体，研究环境为静态和动态外部电场（EEFs）。模拟了静态条件下的场强和动态条件下的场频率的影响。从偶极排列、分子间相互作用能、纳米尺度排列和分子扩散的变化分析了流体对外部场的响应。这些结果首次展示了深共晶溶剂在外部电场作用下的非平衡行为。
