✦ LIBER ✦

Monte Carlo Simulations of Guanidinium Acetate and Methylammonium Acetate Ion Pairs in Water

✍ Scribed by Shailesh Saigal; Julianto Pranata

Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 241 KB
Volume: 25
Category: Article
ISSN: 0045-2068
DOI: 10.1006/bioo.1996.1050

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✦ Synopsis

Free energy profiles of guanidinium acetate and methylammonium acetate ion pairs in water were calculated using Monte Carlo simulations. Both systems display a single shallow free energy minimum at a distance corresponding to a contact ion pair. Hydrogen bonding between the ions is an important feature in the association. The weakness of association is attributed to weaker solute-solvent interaction as the ions approach one another, as reflected in the loss of some of the water molecules hydrating the ions.

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