---
res:
  bibo_abstract:
  - Computing the solubility of crystals in a solvent using atomistic simulations
    is notoriously challenging due to the complexities and convergence issues associated
    with free-energy methods, as well as the slow equilibration in direct-coexistence
    simulations. This paper introduces a molecular-dynamics workflow that simplifies
    and robustly computes the solubility of molecular or ionic crystals. This method
    is considerably more straightforward than the state-of-the-art, as we have streamlined
    and optimised each step of the process. Specifically, we calculate the chemical
    potential of the crystal using the gas-phase molecule as a reference state, and
    employ the S0 method to determine the concentration dependence of the chemical
    potential of the solute. We use this workflow to predict the solubilities of sodium
    chloride in water, urea polymorphs in water, and paracetamol polymorphs in both
    water and ethanol. Our findings indicate that the predicted solubility is sensitive
    to the chosen potential energy surface. Furthermore, we note that the harmonic
    approximation often fails for both molecular crystals and gas molecules at or
    above room temperature, and that the assumption of an ideal solution becomes less
    valid for highly soluble substances.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Aleks
      foaf_name: Reinhardt, Aleks
      foaf_surname: Reinhardt
  - foaf_Person:
      foaf_givenName: Pin Yu
      foaf_name: Chew, Pin Yu
      foaf_surname: Chew
  - 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: 10.1063/5.0173341
  bibo_issue: '18'
  bibo_volume: 159
  dct_date: 2023^xs_gYear
  dct_identifier:
  - UT:001137066700001
  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: A streamlined molecular-dynamics workflow for computing solubilities
    of molecular and ionic crystals@
  fabio_hasPubmedId: '37962445'
...