GIEC OpenIR  > 中国科学院广州能源研究所
Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation
Lauricella, Marco1,2; Meloni, Simone1,3; Liang, Shuai4,5; English, Niall J.6; Kusalik, Peter G.4; Ciccotti, Giovanni1,7,8
2015-06-28
发表期刊JOURNAL OF CHEMICAL PHYSICS
卷号142期号:24
摘要For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular dynamics (MD) simulations. In the case of nucleation of methane hydrate from enhanced-sampling simulation, we notice that already at the transition state, similar to 80% of the enclathrated CH4 molecules are contained in a well-structured (sII) clathrate-like crystallite. For direct MD simulation of nucleation of H2S hydrate, some sI/ sII polymorphic diversity was encountered, and it was found that a realistic dissipation of the nucleation energy (in view of non-equilibrium relaxation to either microcanonical (NVE) or isothermal-isobaric (NPT) distributions) is important to determine the relative propensity to form sI versus sII motifs. (C) 2015 AIP Publishing LLC.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1063/1.4922696
研究领域[WOS]Physics
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; HETEROGENEOUS CRYSTAL-GROWTH ; METHANE HYDRATE ; HOMOGENEOUS NUCLEATION ; WATER ; INTERFACE ; INSIGHTS ; LIQUID ; MODEL ; SIZE
收录类别SCI
语种英语
WOS类目Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000357615100038
引用统计
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/10530
专题中国科学院广州能源研究所
作者单位1.Natl Univ Ireland Univ Coll Dublin, Sch Phys, Dublin 4, Ireland
2.CNR, Inst Applicaz Calcolo, Rome, Italy
3.Ecole Polytech Fed Lausanne, Lab Computat Chem & Biochem, CH-1015 Lausanne, Switzerland
4.Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
5.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou, Guangdong, Peoples R China
6.Natl Univ Ireland Univ Coll Dublin, Sch Chem & Bioproc Engn, Dublin 4, Ireland
7.Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy
8.Univ Roma La Sapienza, CNISM, I-00185 Rome, Italy
推荐引用方式
GB/T 7714
Lauricella, Marco,Meloni, Simone,Liang, Shuai,et al. Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(24).
APA Lauricella, Marco,Meloni, Simone,Liang, Shuai,English, Niall J.,Kusalik, Peter G.,&Ciccotti, Giovanni.(2015).Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation.JOURNAL OF CHEMICAL PHYSICS,142(24).
MLA Lauricella, Marco,et al."Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation".JOURNAL OF CHEMICAL PHYSICS 142.24(2015).
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Lauricella, Marco]的文章
[Meloni, Simone]的文章
[Liang, Shuai]的文章
百度学术
百度学术中相似的文章
[Lauricella, Marco]的文章
[Meloni, Simone]的文章
[Liang, Shuai]的文章
必应学术
必应学术中相似的文章
[Lauricella, Marco]的文章
[Meloni, Simone]的文章
[Liang, Shuai]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。