Abnormal characteristics of binary molecular clusters in DMSO-ethanol mixtures under external electric fields

作者：Wu, Zhiyan; Huang, Kama^*

来源：Molecular Physics, 2018, 116(9): 1198-1207.

DOI：10.1080/00268976.2017.1416196

• DMSO-ethanol mixtures
• external electric field
• molecular cluster
• RMSD

For the nonlinearly phenomena on the dielectric properties of dimethyl sulfoxide (DMSO)-ethanol mixtures under a low intensity microwave field, we propose a conjecture that there exist some abnormal molecular clusters. To interpret the mechanism of abnormal phenomena and confirm our conjecture about the existence of abnormal molecular clusters, an in-depth investigation about the structure evolutions of (DMSO)(m)(C2H5OH)(n) (m = 0-4; n = 0-4; m + n <= 4) molecular clusters induced by external electric fields has been given by using density functional theory. The results show that there exist some binary molecular clusters with large cluster radii in mixtures, and some of them are unstable under exposure of electric fields. It implies that the existence of certain abnormal molecular clusters in DMSO-ethanol mixtures results in their abnormality of dielectric properties.

• 出版日期2018
• 单位河南师范大学; 四川大学