IDEAS home Printed from https://ideas.repec.org/a/eee/phsmap/v582y2021ics0378437121005161.html
   My bibliography  Save this article

Modeling the temperature of maximum density of aqueous tert-butanol solutions

Author

Listed:
  • Marques, Murilo S.
  • Lomba, Enrique
  • Noya, Eva G.
  • González-Salgado, Diego
  • Barbosa, Marcia

Abstract

Short-chain alcohols at high dilution are among the very few solutes that enhance the anomalous behavior of water, in particular the value of the temperature of maximum density. This peculiar feature, first discovered experimentally in the early twenties, has remained elusive to a full explanation in terms of atomistic models. In this paper, we first introduce a two-site model of tert-butanol in which the interactions involving hydrogen bonding are represented by a Stillinger–Weber potential, following the ideas established by Molinero and Moore (2009) for water. Our model parameters are fit so as to semi-quantitatively reproduce the experimental densities and vaporization enthalpies of previously proposed united atom and all atom OPLS models. Water is represented using the aforementioned potential model introduced by Molinero and Moore, with cross interaction parameters between water and tert-butanol optimized to yield a reasonable description of the experimental excess enthalpies and volumes over the whole composition range of the mixture. We will see that our simple model is able to reproduce the presence of a maximum in the change of the temperature of maximum density for very low alcohol mole fractions, followed by a considerable decrease until the density anomaly itself disappears. We have correlated this behavior with changes in the local structure of water and compared it with the results of all-atom simulations of water/tert-butanol mixtures.

Suggested Citation

  • Marques, Murilo S. & Lomba, Enrique & Noya, Eva G. & González-Salgado, Diego & Barbosa, Marcia, 2021. "Modeling the temperature of maximum density of aqueous tert-butanol solutions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 582(C).
    • Handle: RePEc:eee:phsmap:v:582:y:2021:i:c:s0378437121005161
    DOI: 10.1016/j.physa.2021.126243
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0378437121005161
    Download Restriction: Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000
    File URL: https://libkey.io/10.1016/j.physa.2021.126243?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Joel G. Davis & Kamil P. Gierszal & Ping Wang & Dor Ben-Amotz, 2012. "Water structural transformation at molecular hydrophobic interfaces," Nature, Nature, vol. 491(7425), pages 582-585, November.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Yang, Xin & Cheng, Ke & Zhao, Shi-Lin & Jia, Guo-zhu, 2020. "Ionic dissolution and precipitation of KBF4 and NaBF4 aqueous solutions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 541(C).
    2. Zhang, Zhengcai & Kusalik, Peter G. & Wu, Nengyou & Liu, Changling & Zhang, Yongchao, 2022. "Molecular simulation study on the stability of methane hydrate confined in slit-shaped pores," Energy, Elsevier, vol. 257(C).
    3. Aleksandar Slavchev & Zoltan Kovacs & Haruki Koshiba & Airi Nagai & György Bázár & Albert Krastanov & Yousuke Kubota & Roumiana Tsenkova, 2015. "Monitoring of Water Spectral Pattern Reveals Differences in Probiotics Growth When Used for Rapid Bacteria Selection," PLOS ONE, Public Library of Science, vol. 10(7), pages 1-18, July.
    4. Xiaoqi Lang & Lixue Shi & Zhilun Zhao & Wei Min, 2024. "Probing the structure of water in individual living cells," Nature Communications, Nature, vol. 15(1), pages 1-12, December.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:phsmap:v:582:y:2021:i:c:s0378437121005161. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/ .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.