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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
Volume142Issue:24
AbstractFor 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1063/1.4922696
WOS Subject ExtendedPhysics
WOS KeywordMOLECULAR-DYNAMICS SIMULATIONS ; HETEROGENEOUS CRYSTAL-GROWTH ; METHANE HYDRATE ; HOMOGENEOUS NUCLEATION ; WATER ; INTERFACE ; INSIGHTS ; LIQUID ; MODEL ; SIZE
Indexed BySCI
Language英语
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000357615100038
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/10530
Collection中国科学院广州能源研究所
Affiliation1.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
Recommended Citation
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).
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