期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 194, 期 -, 页码 245-250出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2014.03.003
关键词
CO2 clathrate hydrates; Molecular dynamics simulation; Nucleation; Urea; Hydrogen bond fluctuations
资金
- University of the Philippines, Office of the Vice Chancellor for Research and Development (UP-OVCRD) [111107 PhDIA]
The role of urea in the promotion and stability of CO2 clathrate hydrates in the context of nucleation Was investigated through isothermal-isobaric molecular dynamics simulations. A comparison of structural and dynamic properties was made for aqueous solutions of CO2 interstitial to model montrnorillonite surfaces in the presence and absence of urea. The results showed that meta-stable amorphous hydrates associated through proximity interact through cross-relaxation of H-bonds. Urea appears to mediate this effect by functioning as a bridge for thermal fluctuations of H-bond networks between nearby CO2 hydrates. The implications have significant bearing in the modification of solution properties for the enhancement of clathrate hydrate formation in geologic and aquatic sediments through the control and stabilization of nucleation using organic matter. (c) 2014 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据