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Название: Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations
Авторы: Darvas, M.
Jorge, M.
Cordeiro, M. N. D. S.
Kantorovich, S. S.
Sega, M.
Jedlovszky, P.
Дата публикации: 2013
Библиографическое описание: Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations / M. Darvas, M. Jorge, M. N. D. S. Cordeiro [et al.] // Journal of Physical Chemistry B. — 2013. — Vol. 117. — № 50. — P. 16148-16156.
Аннотация: We introduce the novel concept of an intrinsic free energy profile, allowing one to remove the artificial smearing caused by thermal capillary waves, which renders difficulties for the calculation of free energy profiles across fluid interfaces in computer simulations. We apply this concept to the problem of a chloride ion crossing the interface between water and 1,2-dichloroethane and show that the present approach is able to reveal several important features of the free energy profile which are not detected with the usual, nonintrinsic calculations. Thus, in contrast to the nonintrinsic profile, a free energy barrier is found at the aqueous side of the (intrinsic) interface, which is attributed to the formation of a water "finger" the ion pulls with itself upon approaching the organic phase. Further, by the presence of a nonsampled region, the intrinsic free energy profile clearly indicates the coextraction of the first hydration shell water molecules of the ion when entering the organic phase. © 2013 American Chemical Society.
Ключевые слова: 1 ,2-DICHLOROETHANES
ENERGY PROFILE
FIRST HYDRATION SHELL
FLUID INTERFACE
IMPORTANT FEATURES
LIQUID-LIQUID INTERFACES
SOLVATION FREE ENERGIES
WATER MOLECULE
CHLORINE COMPOUNDS
FREE ENERGY
PHASE INTERFACES
COMPUTER SIMULATION
URI: http://hdl.handle.net/10995/27526
DOI: 10.1021/jp404699t
SCOPUS: http://www.scopus.com/inward/record.url?eid=2-s2.0-84890913239&partnerID=40&md5=6c394f6c7638703499cbe614a2a6c53c
Располагается в коллекциях:Научные публикации, проиндексированные в SCOPUS и WoS

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