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Wu JY, Chen LJ, Chen YP, et al. Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate. Phys Chem Chem Phys. 2016;18(15):9935-47doi: 10.1039/c5cp06419h.
Wu, J. Y., Chen, L. J., Chen, Y. P., & Lin, S. T. (2016). Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate. Physical chemistry chemical physics : PCCP, 18(15), 9935-47. https://doi.org/10.1039/c5cp06419h
Wu, Jyun-Yi, et al. "Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate." Physical chemistry chemical physics : PCCP vol. 18,15 (2016): 9935-47. doi: https://doi.org/10.1039/c5cp06419h
Wu JY, Chen LJ, Chen YP, Lin ST. Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate. Phys Chem Chem Phys. 2016 Apr 21;18(15):9935-47. doi: 10.1039/c5cp06419h. Epub 2016 Jan 11. PMID: 26750660.
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Phys Chem Chem Phys. 2016 Apr 21;18(15):9935-47. doi: 10.1039/c5cp06419h. Epub 2016 Jan 11.

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

Physical chemistry chemical physics : PCCP

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

Affiliations

  1. Department of Chemical Engineering, National Taiwan University, Taipei, 10617, Taiwan. [email protected].

PMID: 26750660 DOI: 10.1039/c5cp06419h

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 5(12)6(n) (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.

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