---
res:
  bibo_abstract:
  - An azeotrope is a constant boiling point mixture, and its behavior is important
    for fluid separation processes. Predicting azeotropes from atomistic simulations
    is difficult due to the complexities and convergence problems of Monte Carlo and
    free-energy perturbation techniques. Here, we present a methodology for predicting
    the azeotropes of binary mixtures, which computes the compositional dependence
    of chemical potentials from molecular dynamics simulations using the S0 method
    and employs experimental boiling point and vaporization enthalpy data. Using this
    methodology, we reproduce the azeotropes, or lack thereof, in five case studies,
    including ethanol/water, ethanol/isooctane, methanol/water, hydrazine/water, and
    acetone/chloroform mixtures. We find that it is crucial to use the experimental
    boiling point and vaporization enthalpy for reliable azeotrope predictions, as
    empirical force fields are not accurate enough for these quantities. Finally,
    we use regular solution models to rationalize the azeotropes and reveal that they
    tend to form when the mixture components have similar boiling points and strong
    interactions.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Xiaoyu
      foaf_name: Wang, Xiaoyu
      foaf_surname: Wang
      foaf_workInfoHomepage: http://www.librecat.org/personId=8dff9c62-32b0-11ee-9fa8-fc73025e10f3
  - foaf_Person:
      foaf_givenName: Bingqing
      foaf_name: Cheng, Bingqing
      foaf_surname: Cheng
      foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
    orcid: 0000-0002-3584-9632
  bibo_doi: 10.1063/5.0217232
  bibo_issue: '3'
  bibo_volume: 161
  dct_date: 2024^xs_gYear
  dct_identifier:
  - UT:001281819100016
  dct_isPartOf:
  - http://id.crossref.org/issn/0021-9606
  - http://id.crossref.org/issn/1089-7690
  dct_language: eng
  dct_publisher: AIP Publishing@
  dct_title: Integrating molecular dynamics simulations and experimental data for
    azeotrope predictions in binary mixtures@
  fabio_hasPubmedId: '39007379'
...