Cage fusion from bi-cages to tri-cages during nucleation of methane hydrate: a DFT-D simulation-Reference-Cited by-同舟云学术

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Cage fusion from bi-cages to tri-cages during nucleation of methane hydrate: a DFT-D simulation

Published:2019 Issue:18 Volume:21 Page:9150-9158
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Keyao¹²³,Shi Ruili¹²³,Tang Lingli⁴⁵³,Huang Yingying¹²³,Cao Xiaoxiao⁶⁷³,Su Yan¹²³^ORCID

Affiliation:

1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education

2. Dalian 116024

3. China

4. School of Science, Dalian Minzu University

5. Dalian 116600

6. College of Physics and Electronic Engineering, Jiangsu Second Normal University

7. Nanjing 210013

Abstract

Water-cages tend to form dense accumulation configurations; and 5¹² and 4¹5¹⁰6² cages are abundant in the early nucleation stage of CH₄ hydrates.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07207H

Reference66 articles.

1. Fundamental principles and applications of natural gas hydrates

2. Methane in the Deep Blue Sea

3. Is Gas Hydrate Energy Within Reach?

4. Review of natural gas hydrates as an energy resource: Prospects and challenges

5. E. D. Sloan and C. A.Koh , Clathrate Hydrates of Natural Gases , CRC Press , New York , 3rd edn, 2008

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1. Theoretical Investigation of the Fusion Process of Mono-Cages to Tri-Cages with CH4/C2H6 Guest Molecules in sI Hydrates;Molecules;2021-11-23

2. Room temperature ethanol gas-sensing properties based on Ag-doped MoSe2 nanoflowers: experimental and DFT investigation;New Journal of Chemistry;2021

3. Stability and NMR Chemical Shift of Amorphous Precursors of Methane Hydrate: Insights from Dispersion-Corrected Density Functional Theory Calculations Combined with Machine Learning;The Journal of Physical Chemistry B;2020-12-28

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