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In this approach, explicit chemical potential calculations using H-AdResS are required at only a few state points. In contrast, the concentration dependence of the chemical potential is obtained from an expression containing KB integrals (KBIs). In practice, evaluating KBIs amounts to computing fluctuations of the number of particles from conventional molecular dynamics trajectories, thereby significantly reducing the computational load compared to explicit free-energy calculations. The reliability of the KB analysis is assessed by computing isothermal compressibility, as well as density and concentration structure factors, quantities that are sensitive to long-range density fluctuations. For the monohydroxy alcohol\u2013water mixtures considered, the resulting chemical potentials are then used to determine the alcohol activity coefficient as a function of concentration and to extrapolate the water activity coefficient via the Gibbs\u2013Duhem relation, thereby enabling the computation of the excess Gibbs free energy and excess mixing entropy. Hence, the combined KB\/H-AdResS framework provides a computationally efficient, thermodynamically consistent method for calculating chemical potentials in complex aqueous mixtures.<\/jats:p>","DOI":"10.1063\/5.0326808","type":"journal-article","created":{"date-parts":[[2026,4,22]],"date-time":"2026-04-22T11:25:04Z","timestamp":1776857104000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Chemical potentials of hydrogen-bonded aqueous mixtures from adaptive resolution simulations and Kirkwood\u2013Buff theory"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-8637-8929","authenticated-orcid":false,"given":"Maria","family":"Duenas-Herrera","sequence":"first","affiliation":[{"name":"Max Planck Institute for Polymer Research 1 , Ackermannweg 10, 55128 Mainz,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2197-1637","authenticated-orcid":false,"given":"Mauricio","family":"Sevilla","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Polymer Research 1 , Ackermannweg 10, 55128 Mainz,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-9167-8826","authenticated-orcid":false,"given":"Diego","family":"Veloza-Diaz","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Polymer Research 1 , Ackermannweg 10, 55128 Mainz,","place":["Germany"]},{"name":"Institut f\u00fcr Physik, Johannes Gutenberg-Universit\u00e4t Mainz 2 , Staudingerweg 9, 55128 Mainz,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1419-6070","authenticated-orcid":false,"given":"Luis A.","family":"Baptista","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Polymer Research 1 , Ackermannweg 10, 55128 Mainz,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8903-7878","authenticated-orcid":false,"given":"Nancy C.","family":"Forero-Martinez","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Polymer Research 1 , Ackermannweg 10, 55128 Mainz,","place":["Germany"]},{"name":"Institut f\u00fcr Physik, Johannes Gutenberg-Universit\u00e4t Mainz 2 , Staudingerweg 9, 55128 Mainz,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4318-970X","authenticated-orcid":false,"given":"Robinson","family":"Cortes-Huerto","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Polymer Research 1 , Ackermannweg 10, 55128 Mainz,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,4,22]]},"reference":[{"key":"2026042207245839600_c1","doi-asserted-by":"publisher","first-page":"9120","DOI":"10.1038\/s41598-022-12779-0","article-title":"Lifetime distribution of clusters in binary mixtures involving hydrogen bonding liquids","volume":"12","year":"2022","journal-title":"Sci. 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