article published yes Rochus Schmid author Bingqing Cheng author cbe3cda4-d82c-11eb-8dc7-8ff94289fcc90000-0002-3584-9632 BiCh department 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. https://research-explorer.ista.ac.at/download/12912/12918/2023_JourChemicalPhysics_Schmid.pdf application/pdfno AIP Publishing2023 eng 1089-7690 2302.01297 37093149 00101067600001010.1063/5.0146711 15816 https://github.com/BingqingCheng/mu-adsorption https://github.com/BingqingCheng/S0 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. 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>. 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>. 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> R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023). 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> Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101. 129122023-05-07T22:01:03Z2024-10-09T21:05:04Z