Structural transformations, composition anomalies and a dramatic collapse of linear polymer chains in dilute ethanol-water mixtures

The Journal of Physical Chemistry. B
Saikat BanerjeeBiman Bagchi

Abstract

Water-ethanol mixtures exhibit many interesting anomalies, such as negative excess partial molar volume of ethanol, excess sound absorption coefficient at low concentrations, and positive deviation from Raoult's law for vapor pressure, to mention a few. These anomalies have been attributed to different, often contradictory origins, but a quantitative understanding is still lacking. We show by computer simulation and theoretical analyses that these anomalies arise from the sudden emergence of a bicontinuous phase that occurs at a relatively low ethanol concentration of x(eth) ≈ 0.06-0.10 (that amounts to a volume fraction of 0.17-0.26, which is a significant range!). The bicontinuous phase is formed by aggregation of ethanol molecules, resulting in a weak phase transition whose nature is elucidated. We find that the microheterogeneous structure of the mixture gives rise to a pronounced nonmonotonic composition dependence of local compressibility and nonmonotonic dependence in the peak value of the radial distribution function of ethyl groups. A multidimensional free energy surface of pair association is shown to provide a molecular explanation of the known negative excess partial volume of ethanol in terms of parallel orientatio...Continue Reading

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Citations

Mar 25, 2014·The Journal of Chemical Physics·Shyamtanu ChattorajKankan Bhattacharyya
Feb 26, 2016·Journal of Chemical Theory and Computation·Glauco G AlmeidaManuel A Aguilar
Nov 5, 2015·Biophysical Journal·Maria A VorontsovaPeter G Vekilov
Jun 30, 2015·The Journal of Physical Chemistry. B·Debasis BanikNilmoni Sarkar
Sep 29, 2015·Chemical Communications : Chem Comm·Bridget MiloreyReinhard Schweitzer-Stenner
Mar 2, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Dipak Kumar DasRajib Kumar Mitra
Jun 16, 2016·Physical Chemistry Chemical Physics : PCCP·Isabel M S LampreiaJoão Carlos R Reis
Mar 24, 2018·The Journal of Chemical Physics·Milan K Hazra, Biman Bagchi
Mar 3, 2019·The Journal of Chemical Physics·Puja BanerjeeBiman Bagchi
Oct 4, 2018·The Journal of Chemical Physics·Shinji SaitoIwao Ohmine
Jul 10, 2020·The Journal of Chemical Physics·Anjali S NairBiman Bagchi
Dec 25, 2016·The Journal of Chemical Physics·Md Asif AminKankan Bhattacharyya
Dec 11, 2020·The Journal of Physical Chemistry. B·Shuting ZhangBrigita Urbanc
Jun 13, 2018·The Journal of Physical Chemistry. B·Szilvia PothoczkiImre Bakó
Jun 6, 2018·The Journal of Physical Chemistry. B·Ritaban Halder, Biman Jana
Jun 13, 2015·The Journal of Physical Chemistry. B·Trond S Ingebrigtsen, Hajime Tanaka
Aug 20, 2020·The Journal of Physical Chemistry. B·Ritaban Halder, Biman Jana
May 4, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Yuji Kimura, Kazutoshi Haraguchi
Sep 14, 2021·Physical Chemistry Chemical Physics : PCCP·Vikas DubeySnehasis Daschakraborty
Nov 3, 2021·The Journal of Physical Chemistry. B·Anjali S Nair, Biman Bagchi

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