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A model for molecular emulsions: Water and “weak water” mixtures

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  • Kežić, B.
  • Mazighi, R.
  • Perera, A.
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    Abstract

    The SPC/E water model is mixed with three 《weaker》 versions of it, obtained by reducing the initial partial charges by multiplicative factors of 1/3, 2/3 and 4/5, respectively, while keeping the same diameter as water, and adjusting only the energy parameters such as to keep each neat substance in a dense liquid phase under ambient conditions. These models cover the observed behaviour of many realistic aqueous mixtures, ranging from demixing (the 1/3 model) to fully mixed hydrophobic-like (2/3) or hydrophilic-like (4/5) situations, the latter both showing strong and weak micro-heterogeneity, respectively. The simulations show that micro-segregation arises even when all constituents have the same length scale, under the sole influence of hydrogen bonding interactions. However, this micro-heterogeneity itself introduces a second length scale by producing domain oscillations in the distribution functions in the nanometer range, that can be captured by making a formal analogy with micro-emulsions. This approach explains the origin of the anomalously large Kirkwood–Buff integrals, often obtained in simulations of realistic aqueous mixtures, as a transient behaviour in the domain range. The analogy can be used to calculate the correct integrals by accounting for domain statistics, without the need to perform expensive large scale simulations.

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    Bibliographic Info

    Article provided by Elsevier in its journal Physica A: Statistical Mechanics and its Applications.

    Volume (Year): 392 (2013)
    Issue (Month): 4 ()
    Pages: 567-582

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    Handle: RePEc:eee:phsmap:v:392:y:2013:i:4:p:567-582

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    Web page: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/

    Related research

    Keywords: Aqueous mixtures; Water models; Micro-heterogeneity;

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