Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation

doi:10.1063/1.4922696

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, Marco 1,2; Meloni, Simone 1,3; Liang, Shuai 4,5; English, Niall J.6; Kusalik, Peter G.4; Ciccotti, Giovanni 1,7,8
	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
DOI	10.1063/1.4922696
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	被引频次：30[WOS] [WOS记录] [WOS相关记录]
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).