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For this, we combine thermodynamic considerations on the <jats:italic>pK<\/jats:italic> of ionic species with rapid sampling of energy changes related to (de)protonation. Using dispersed carbonate ions in water as a reference, our approach aims at the fast assessment of the momentary protonation energy, and thus the \u2018instantaneous <jats:italic>pK<\/jats:italic>\u2019, of calcium\u2010carbonate ion aggregates. The latter include transient complexes that are elusive to long sampling runs. This motivated the elaboration of approximate, yet particularly fast assessable sampling strategies. Along this line, we were able to characterize instantaneous <jats:italic>pK<\/jats:italic> values at a statistical accuracy of 0.4 <jats:italic>pK<\/jats:italic> units within sampling runs of only 10\u2005ps duration, whereas statistical errors reduce to 0.1 <jats:italic>pK<\/jats:italic> units in 75\u2005ps sampling runs, respectively. This readily enabled the required time resolution for the characterization of [Ca<jats:sub>x<\/jats:sub>(CO<jats:sub>3<\/jats:sub>)<jats:sub>y<\/jats:sub>]<jats:sup>2(x\u2013y)<\/jats:sup> aggregates with x=1,2 and y=1,2,3, respectively. In turn, the analysis of the pH\u2010dependent nature of calcite\u2010water interfaces and dynamically ordered liquid\u2010like oxyanion polymers (dollop) domains is outlined at 10\u2005ps resolution.<\/jats:p>","DOI":"10.1002\/cphc.202300489","type":"journal-article","created":{"date-parts":[[2023,11,6]],"date-time":"2023-11-06T02:51:12Z","timestamp":1699239072000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Efficient Assessment of \u2018Instantaneous <i>pK\u2019<\/i> Values from Molecular Dynamics Simulations"],"prefix":"10.1002","volume":"25","author":[{"given":"Patrick","family":"Duchstein","sequence":"first","affiliation":[{"name":"Lehrstuhl f\u00fcr Theoretische Chemie\/Computer Chemie Centrum Friedrich-Alexander Universit\u00e4t Erlangen-N\u00fcrnberg  N\u00e4gelsbachstra\u00dfe 25 91052 Erlangen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Felix","family":"L\u00f6ffler","sequence":"additional","affiliation":[{"name":"Lehrstuhl f\u00fcr Theoretische Chemie\/Computer Chemie Centrum Friedrich-Alexander Universit\u00e4t Erlangen-N\u00fcrnberg  N\u00e4gelsbachstra\u00dfe 25 91052 Erlangen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4303-3422","authenticated-orcid":false,"given":"Dirk","family":"Zahn","sequence":"additional","affiliation":[{"name":"Lehrstuhl f\u00fcr Theoretische Chemie\/Computer Chemie Centrum Friedrich-Alexander Universit\u00e4t Erlangen-N\u00fcrnberg  N\u00e4gelsbachstra\u00dfe 25 91052 Erlangen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,11,17]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-28711-z"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11420-006-9000-9"},{"key":"e_1_2_8_3_1","unstructured":"Erlangen Tap Water Analyses. 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