Methane Clathrate Formation is Catalyzed and Kinetically Inhibited by the Same Molecule: Two Facets of Methanol

Authors

Zhaoqian Su, Albert Einstein College of Medicine
Saman Alavi, University of Ottawa
John A. Ripmeester, National Research Council Canada
Gedaliah Wolosh, New Jersey Institute of Technology
Cristiano L. Dias, New Jersey Institute of Technology

Document Type

Article

Publication Date

4-29-2021

Abstract

Here, we perform molecular dynamics simulations to provide atomic-level insights into the dual roles of methanol in enhancing and delaying the rate of methane clathrate hydrate nucleation. Consistent with experiments, we find that methanol slows clathrate hydrate nucleation above 250 K but promotes clathrate formation at temperatures below 250 K. We show that this behavior can be rationalized by the unusual temperature dependence of the methane-methanol interaction in an aqueous solution, which emerges due to the hydrophobic effect. In addition to its antifreeze properties at temperatures above 250 K, methanol competes with water to interact with methane prior to the formation of clathrate nuclei. Below 250 K, methanol encourages water to occupy the space between methane molecules favoring clathrate formation and it may additionally promote water mobility.

Identifier

85105038177 (Scopus)

Publication Title

Journal of Physical Chemistry B

External Full Text Location

https://doi.org/10.1021/acs.jpcb.1c01274

e-ISSN

15205207

ISSN

15206106

PubMed ID

33861613

First Page

4162

Last Page

4168

Issue

16

Volume

125

Grant

58024ND6

Recommended Citation

Su, Zhaoqian; Alavi, Saman; Ripmeester, John A.; Wolosh, Gedaliah; and Dias, Cristiano L., "Methane Clathrate Formation is Catalyzed and Kinetically Inhibited by the Same Molecule: Two Facets of Methanol" (2021). Faculty Publications. 4163.
https://digitalcommons.njit.edu/fac_pubs/4163