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• W787135030 startingPage "314" @default.
• W787135030 abstract "Because of the widespread use of fluorinated compounds and their subsequent release into the environment, these chemicals have been subjected to a great deal of scrutiny in the past years to determine the extent of their toxicity. In order to better understand the interactions of perfluorinated alcohols and fluorotelomer alcohols in aqueous environments, molecular dynamics simulations are utilized to determine environmental predictors, such as the free energy of hydration. In this work, the predictions of two different force fields, the united-atom Transferable Potentials for Phase Equilibria (TraPPE) and the all-atom Optimized Potentials for Liquid Simulations (OPLS) are compared against available experimental data. Both force fields yield reliable predictions for liquid densities, heats of vaporization and hydration free energies. Investigation of the local solvation environment around the hydroxyl group reveals that fluorination of carbons closest to the hydroxyl group has the greatest effect on the overall hydration free energy." @default.
• W787135030 created "2016-06-24" @default.
• W787135030 creator A5003802798 @default.
• W787135030 creator A5029332201 @default.
• W787135030 date "2016-01-01" @default.
• W787135030 modified "2023-09-27" @default.
• W787135030 title "The effect of fluorination on the physical properties and the free energies of hydration of 1-alcohols" @default.
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• W787135030 doi "https://doi.org/10.1016/j.fluid.2015.07.005" @default.
• W787135030 hasPublicationYear "2016" @default.
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