A Caltech Library Service

Acetonitrile cluster solvation in a cryogenic ethane-methane-propane liquid: Implications for Titan lake chemistry

Corrales, L. René and Yi, Thomas D. and Trumbo, Samantha K. and Shalloway, David and Lunine, Jonathan I. and Usher, David A. (2017) Acetonitrile cluster solvation in a cryogenic ethane-methane-propane liquid: Implications for Titan lake chemistry. Journal of Chemical Physics, 146 (10). Art. No. 104308. ISSN 0021-9606.

[img] PDF - Published Version
Creative Commons Attribution.


Use this Persistent URL to link to this item:


The atmosphere of Titan, Saturn’s largest moon, exhibits interesting UV- and radiation-driven chemistry between nitrogen and methane, resulting in dipolar, nitrile-containing molecules. The assembly and subsequent solvation of such molecules in the alkane lakes and seas found on the moon’s surface are of particular interest for investigating the possibility of prebiotic chemistry in Titan’s hydrophobic seas. Here we characterize the solvation of acetonitrile, a product of Titan’s atmospheric radiation chemistry tentatively detected on Titan’s surface [H. B. Niemann et al., Nature 438, 779–784 (2005)], in an alkane mixture estimated to match a postulated composition of the smaller lakes during cycles of active drying and rewetting. Molecular dynamics simulations are employed to determine the potential of mean force of acetonitrile (CH_3CN) clusters moving from the alkane vapor into the bulk liquid. We find that the clusters prefer the alkane liquid to the vapor and do not dissociate in the bulk liquid. This opens up the possibility that acetonitrile-based microscopic polar chemistry may be possible in the otherwise nonpolar Titan lakes.

Item Type:Article
Related URLs:
URLURL TypeDescription
Corrales, L. René0000-0001-5084-9190
Trumbo, Samantha K.0000-0002-0767-8901
Lunine, Jonathan I.0000-0003-2279-4131
Additional Information:© 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license ( []. Received 13 October 2016; accepted 24 February 2017; published online 14 March 2017. The authors would like to acknowledge funding from the John Templeton Foundation and the use of the high performance computing facility at the University of Arizona. L.R.C. would like to acknowledge the hospitality of both the Department of Chemistry and Biochemistry at the University of Arizona and of the Department of Astronomy at Cornell University.
Funding AgencyGrant Number
John Templeton FoundationUNSPECIFIED
Issue or Number:10
Record Number:CaltechAUTHORS:20170317-105607894
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:75201
Deposited By: Tony Diaz
Deposited On:17 Mar 2017 18:08
Last Modified:09 Mar 2020 13:19

Repository Staff Only: item control page