文献类型：期刊文献

英文题名：Electric field modulated configuration and orientation of aqueous molecule chains

作者：Wang, Jiang Li, Zhiling

第一作者：王江

通信作者：Wang, J[1]

机构：[1]Guizhou Inst Technol, Coll Sci, Boshi Rd, Guiyang 550025, Guizhou, Peoples R China

第一机构：贵州理工学院理学院

通信机构：corresponding author), Guizhou Inst Technol, Coll Sci, Boshi Rd, Guiyang 550025, Guizhou, Peoples R China.|贵州理工学院理学院;贵州理工学院;

年份：2024

卷号：161

期号：9

外文期刊名：JOURNAL OF CHEMICAL PHYSICS

收录：;EI(收录号：20243717009067);Scopus(收录号：2-s2.0-85203171449);WOS:【SCI-EXPANDED(收录号:WOS:001309375700001)】；

基金：This material is based upon work supported by Guizhou Provincial Science and Technology Projects (Grant No. Qian Ke He Ji Chu-ZK [2022] Yi Ban 183) and the High-Level Talent Startup Fund at Guizhou Institute of Technology (No. 2023GCC054).

语种：英文

外文关键词：Biomolecules - Dipole moment - Molecular docking - Oligomers - Photodissociation - Surface discharges

摘要：Understanding how external electric fields (EFs) impact the properties of aqueous molecules is crucial for various applications in chemistry, biology, and engineering. In this paper, we present a study utilizing molecular dynamics simulation to explore how direct-current (DC) and alternative-current (AC) EFs affect hydrophobic (n-triacontane) and hydrophilic (PEG-10) oligomer chains. Through a machine learning approach, we extract a 2-dimensional free energy (FE) landscape of these molecules, revealing that electric fields modulate the FE landscape to favor stretched configurations and enhance the alignment of the chain with the electric field. Our observations indicate that DC EFs have a more prominent impact on modulation compared to AC EFs and that EFs have a stronger effect on hydrophobic chains than on hydrophilic oligomers. We analyze the orientation of water dipole moments and hydrogen bonds, finding that EFs align water molecules and induce more directional hydrogen bond networks, forming 1D water structures. This favors the stretched configuration and alignment of the studied oligomers simultaneously, as it minimizes the disruption of 1D structures. This research deepens our understanding of the mechanisms by which electric fields modulate molecular properties and could guide the broader application of EFs to control other aqueous molecules, such as proteins or biomolecules.