---
_id: '12912'
abstract:
- lang: eng
  text: The chemical potential of adsorbed or confined fluids provides insight into
    their unique thermodynamic properties and determines adsorption isotherms. However,
    it is often difficult to compute this quantity from atomistic simulations using
    existing statistical mechanical methods. We introduce a computational framework
    that utilizes static structure factors, thermodynamic integration, and free energy
    perturbation for calculating the absolute chemical potential of fluids. For demonstration,
    we apply the method to compute the adsorption isotherms of carbon dioxide in a
    metal-organic framework and water in carbon nanotubes.
acknowledgement: We thank Aleks Reinhardt and Daan Frenkel for their insightful comments
  and suggestions on the article. B.C. acknowledges the resources provided by the
  Cambridge Tier-2 system operated by the University of Cambridge Research Computing
  Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1.
article_number: '161101 '
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Rochus
  full_name: Schmid, Rochus
  last_name: Schmid
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
citation:
  ama: Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids.
    <i>The Journal of Chemical Physics</i>. 2023;158(16). doi:<a href="https://doi.org/10.1063/5.0146711">10.1063/5.0146711</a>
  apa: Schmid, R., &#38; Cheng, B. (2023). Computing chemical potentials of adsorbed
    or confined fluids. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a
    href="https://doi.org/10.1063/5.0146711">https://doi.org/10.1063/5.0146711</a>
  chicago: Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed
    or Confined Fluids.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023.
    <a href="https://doi.org/10.1063/5.0146711">https://doi.org/10.1063/5.0146711</a>.
  ieee: R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined
    fluids,” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16. AIP Publishing,
    2023.
  ista: Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined
    fluids. The Journal of Chemical Physics. 158(16), 161101.
  mla: Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed
    or Confined Fluids.” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16,
    161101, AIP Publishing, 2023, doi:<a href="https://doi.org/10.1063/5.0146711">10.1063/5.0146711</a>.
  short: R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
corr_author: '1'
date_created: 2023-05-07T22:01:03Z
date_published: 2023-04-24T00:00:00Z
date_updated: 2024-10-09T21:05:04Z
day: '24'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0146711
external_id:
  arxiv:
  - '2302.01297'
  isi:
  - '001010676000010'
  pmid:
  - '37093149'
file:
- access_level: open_access
  checksum: 4ab8c965f2fa4e17920bfa846847f137
  content_type: application/pdf
  creator: dernst
  date_created: 2023-05-08T07:44:49Z
  date_updated: 2023-05-08T07:44:49Z
  file_id: '12918'
  file_name: 2023_JourChemicalPhysics_Schmid.pdf
  file_size: 6499468
  relation: main_file
  success: 1
file_date_updated: 2023-05-08T07:44:49Z
has_accepted_license: '1'
intvolume: '       158'
isi: 1
issue: '16'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/4.0/
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
  eissn:
  - 1089-7690
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
  link:
  - relation: software
    url: https://github.com/BingqingCheng/mu-adsorption
  - relation: software
    url: https://github.com/BingqingCheng/S0
scopus_import: '1'
status: public
title: Computing chemical potentials of adsorbed or confined fluids
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8
volume: 158
year: '2023'
...