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A Facile Strategy to Prepare Small Water Clusters via Interacting with Functional Molecules

Authors :
Jinben Wang
Qiqi Zhang
Shanmeiyu Zhang
Yanyan Zhang
Chongchong Wu
Hui Yang
Ian D. Gates
Fuyi Wang
Jingyi Wang
Source :
International Journal of Molecular Sciences, Volume 22, Issue 15, International Journal of Molecular Sciences, Vol 22, Iss 8250, p 8250 (2021)
Publication Year :
2021
Publisher :
Multidisciplinary Digital Publishing Institute, 2021.

Abstract

Although small water clusters (SWCs) are important in many research fields, efficient methods of preparing SWCs are still rarely reported, which is mainly due to the lack of related materials and understanding of the molecular interaction mechanisms. In this study, a series of functional molecules were added in water to obtain small water cluster systems. The decreasing rate of the half-peak width in a sodium dodecyl sulfate (SDS)–water system reaches ≈20% at 0.05 mM from 17O nuclear magnetic resonance (NMR) results. Based on density functional theory (DFT) and molecular dynamics (MD) simulation calculation, it can be concluded that functional molecules with stronger negative electrostatic potential (ESP) and higher hydrophilicity have a stronger ability to destroy big water clusters. Notably, the concentrations of our selected molecule systems are one to two magnitudes lower than that of previous reports. This study provides a promising way to optimize aqueous systems in various fields such as oilfield development, protein stability, and metal anti-corrosion.

Details

Language :
English
ISSN :
14220067
Database :
OpenAIRE
Journal :
International Journal of Molecular Sciences
Accession number :
edsair.doi.dedup.....fa580566eb2dc3f839b4cd0759fd9aa4
Full Text :
https://doi.org/10.3390/ijms22158250