摘要
本文利用非平衡态分子动力学研究了微波条件下氯化钠-二甲基亚砜水溶液的氢键及壳层结构特性。水分子在溶液中由于氢键存在更亲近于二甲基亚砜分子而非离子,微波辐照下离子水壳层结构更容易被破坏,对化学反应速率产生影响。并且微波辐照时离子周围的水壳层相对于二甲基亚砜分子形成的壳层结构更脆弱,这就对微波辐照下的化学反应选择合适的溶剂提供了理论依据。所以微波能在除热效应之外还会通过影响离子壳层结构和氢键构象对化学反应速率产生影响。
Based on non-equilibrium molecular dynamics, the characteristics of hydrogen bond andshell structure of the DMSO-NaC1 aqueous solution under microwave field was investigated. Due to the exist- ence of hydrogen bonds,water molecules prefer to DMSO rather than ions. In particularly, under micro- wave field, the water shell of ions becomes even weaker than the DMSO shells, which affects the chemical reaction rate. This provides theoretic evidence for choosing better solvent in chemical reaction. The result shows that apart from thermal effect, microwaveenergy has an effect to increase the rate of chemical reac- tions by changing the shell structure of ions and hydrogen bonds.
出处
《真空电子技术》
2013年第5期70-73,共4页
Vacuum Electronics
基金
国家自然科学基金项目(批准号:61102044)
关键词
微波
二甲基亚砜一氯化钠水溶液
分子动力学
Microwave field, Dimethyl sulfoxide-NaC1 aqueous solution, Molecular dynamics
