Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation
文献类型：期刊论文
| 作者 | Lauricella, Marco1,2; Meloni, Simone1,3; Liang, Shuai4,5; English, Niall J.6; Kusalik, Peter G.4; Ciccotti, Giovanni1,7,8 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2015-06-28 |
| 卷号 | 142期号:24 |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 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记录号 | WOS:000357615100038 |
| 源URL | [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). |
入库方式： OAI收割
来源：广州能源研究所
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