Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate

Literature Information

Publication Date 2015-12-22
DOI 10.1039/C5CP06419H
Impact Factor 3.676
Authors

Jyun-Yi Wu, Li-Jen Chen, Yan-Ping Chen, Shiang-Tai Lin


View Original

Abstract

The nucleation of methane (CH4), tetrahydrofuran (THF), and CH4 + THF hydrates are investigated by microsecond MD simulations. These three systems exhibit distinct structural developments in the aqueous phase quantified by the formation of cage structures of hydrogen bonded water molecules. The development of a cluster of cages in the CH4 system is limited by the scarce CH4 molecules in the solution, while in the THF system it is limited by the short lifetime of cages. In the CH4 + THF mixed guest system, a small cluster of caged CH4 molecules can be rapidly stabilized by abundant neighboring cages of THF molecules. Therefore, the induction time of the CH4 + THF mixed guest system is found to be significantly shorter than that of the pure CH4 and pure THF systems. Furthermore, the structure of cages found in the initially formed cage clusters are often different from the typical 5126n (n = 0, 2, 3, 4) cages observed in clathrate hydrate systems. The cluster of cages may grow or transform into structure I or II clathrate hydrate in the later stages.

Related Literature

A self-assembled Pd6L8 nanoball for Suzuki–Miyaura coupling reactions in both homogeneous and heterogeneous formats

Chao-Wei Zhao, Jian-Ping Ma, Qi-Kui Liu, Yang Yu, Peng Wang, Yan-An Li, Kui Wang, Yu-Bin Dong

2013-09-05 Communication

DOI: 10.1039/C3GC41154K

“Release and catch” catalytic systems

Michelangelo Gruttadauria, Francesco Giacalone, Renato Noto

2013-07-24 Perspective

DOI: 10.1039/C3GC41132J

Self-healable polymer networks based on the cross-linking of epoxidised soybean oil by an aqueous citric acid solution

Facundo I. Altuna, Valeria Pettarin, Roberto J. J. Williams

2013-09-09 Paper

DOI: 10.1039/C3GC41384E

Revisiting the Brønsted acid catalysed hydrolysis kinetics of polymeric carbohydrates in ionic liquids by in situ ATR-FTIR spectroscopy

Andreas J. Kunov-Kruse, Anders Riisager, Shunmugavel Saravanamurugan, Rolf W. Berg, Steffen B. Kristensen, Rasmus Fehrmann

2013-07-22 Paper

DOI: 10.1039/C3GC41174E

Contents list

Front/Back Matter

DOI: 10.1039/C3GC90045B

Back cover

Cover

DOI: 10.1039/C3GC90051G

Continuous flow nanocatalysis: reaction pathways in the conversion of levulinic acid to valuable chemicals

J. Angel Menéndez, Antonio A. Romero, Elena Serrano, Javier Garcia-Martinez, Rafael Luque

2013-07-31 Paper

DOI: 10.1039/C3GC41022F

An efficient palladium catalyst on bentonite for Suzuki–Miyaura reaction at room temperature

Guodong Ding, Weitao Wang, Tao Jiang, Buxing Han

2013-09-10 Paper

DOI: 10.1039/C3GC41469H

Original design of nitrogen-doped carbon aerogels from sustainable precursors: application as metal-free oxygen reduction catalysts

Nicolas Brun, Stephanie A. Wohlgemuth, Petre Osiceanu, Magdalena M. Titirici

2013-07-10 Paper

DOI: 10.1039/C3GC40904J

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.