Behavior of Deep Eutectic Solvents under External Electric Fields: A Molecular Dynamics Approach

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• 作者：Mert AtilhanSantiago Aparicio
• 刊名：Journal of Physical Chemistry B
• 出版年：2017
• 出版时间：January 12, 2017
• 年：2017
• 卷：121
• 期：1
• 页码：221-232
• 全文大小：997K
• ISSN：1520-5207

文摘

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.