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It is shown that when the all-atom optimized potentials for liquid simulations interatomic potentials for the alcohol are combined with the TIP4P\/2005 water model, then the near-quantitative agreement with measured X-ray data, in the reciprocal space, can be achieved. Such an agreement justifies detailed investigations of structural, energetic, and dynamic properties on the basis of simulation trajectories. Here, we focus on characteristics related to hydrogen bonds (HB): cluster-, and in particular, ring formation, energy distributions, and lifetimes of HB-s have been scrutinized for the entire system, as well as for the water and isopropanol subsystems. It is demonstrated that similar to ethanol\u2013water mixtures, the occurrence of 5-membered-hydrogen-bonded rings are significant, particularly at higher alcohol concentrations. Concerning HB energetics, an intriguing double maximum appears on the alcohol\u2013alcohol HB energy distribution function. HB lifetimes have been found significantly longer in the mixtures than they are in pure liquids.<\/jats:p>","DOI":"10.1021\/acs.jpcb.9b05631","type":"journal-article","created":{"date-parts":[[2019,8,13]],"date-time":"2019-08-13T04:10:08Z","timestamp":1565669408000},"page":"7599-7610","source":"Crossref","is-referenced-by-count":29,"title":["Molecular Dynamics Simulation Studies of the Temperature-Dependent\nStructure and Dynamics of Isopropanol\u2013Water Liquid Mixtures\nat Low Alcohol Content"],"prefix":"10.1021","volume":"123","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4884-1813","authenticated-orcid":true,"given":"Szilvia","family":"Pothoczki","sequence":"first","affiliation":[{"name":"Hungarian Academy of Sciences , , Konkoly-Thege M. u\u0301t 29-33 , ,","place":["Budapest, Hungary, H-1121"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"La\u0301szlo\u0301","family":"Pusztai","sequence":"additional","affiliation":[{"name":"Hungarian Academy of Sciences , , Konkoly-Thege M. u\u0301t 29-33 , ,","place":["Budapest, Hungary, H-1121"]},{"name":"Kumamoto University , , 2-39-1 Kurokami, Chuo-ku , ,","place":["Kumamoto, Japan, 860-8555"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Imre","family":"Bako\u0301","sequence":"additional","affiliation":[{"name":"Hungarian Academy of Sciences , , Magyar tudo\u0301sok ko\u0308ru\u0301tja 2 , ,","place":["Budapest, Hungary, H-1117"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2019,8,13]]},"reference":[{"key":"2026090306125567200_cit1","doi-asserted-by":"publisher","first-page":"507","DOI":"10.1063\/1.1723985","article-title":"Free Volume and\nentropy in condensed systems III. 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Soc."},{"key":"2026090306125567200_cit42","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12&lt;1463::AID-JCC4&gt;3.0.CO;2-H","article-title":"LINCS: A linear\nconstraint solver for molecular simulations","volume":"18","author":"Hess","year":"1997","journal-title":"J. Comput. Chem."},{"key":"2026090306125567200_cit43","doi-asserted-by":"publisher","first-page":"6269","DOI":"10.1021\/j100308a038","article-title":"The missing\nterm in effective pair\npotentials","volume":"91","author":"Berendsen","year":"1987","journal-title":"J. Phys. Chem. A"},{"key":"2026090306125567200_cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.2121687","article-title":"A general purpose model for the condensed phases of\nwater: TIP4P\/2005","volume":"123","author":"Abascal","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026090306125567200_cit45","doi-asserted-by":"publisher","first-page":"952","DOI":"10.1002\/jcc.540130805","article-title":"Settle: An analytical version of the SHAKE and RATTLE\nalgorithm for rigid water models","volume":"13","author":"Miyamoto","year":"1992","journal-title":"J. Comput.\nChem."},{"key":"2026090306125567200_cit46","doi-asserted-by":"publisher","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh\nEwald: An N\u00b7log(N)\nmethod for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem.\nPhys."},{"key":"2026090306125567200_cit47","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","article-title":"A smooth particle\nmesh Ewald method","volume":"103","author":"Essmann","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026090306125567200_cit48","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1080\/00268978400101201","article-title":"A molecular\ndynamics method for simulations in the canonical ensemble","volume":"52","author":"Nose\u0301","year":"1984","journal-title":"Mol. Phys."},{"key":"2026090306125567200_cit49","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical\ndynamics: Equilibrium phase-space distributions","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A"},{"key":"2026090306125567200_cit50","doi-asserted-by":"publisher","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic transitions\nin single crystals: A new molecular\ndynamics method","volume":"52","author":"Parrinello","year":"1981","journal-title":"J. Appl. Phys."},{"key":"2026090306125567200_cit51","doi-asserted-by":"publisher","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular\ndynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2026090306125567200_cit52","unstructured":"Gromacs\nmanual. http:\/\/manual.gromacs.org\/5.1.1\/index.html (accessed 2015). Victor Ru\u0308hle. http:\/\/www2.mpip-mainz.mpg.de\/~andrienk\/journal_club\/thermostats.pdf (accessed August 8, 2007). Justin Finnerty. http:\/\/www.grs-sim.de\/cms\/upload\/Carloni\/Tutorials\/FMCP\/Thermostats_and_Barostats.pdf (accessed 2011)."},{"key":"2026090306125567200_cit53","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1016\/j.molliq.2017.08.023","article-title":"How can we\ndetect hydrogen bond local cooperativity in liquid water: A simulation\nstudy","volume":"245","author":"Bako\u0301","year":"2017","journal-title":"J. Mol. Liq."},{"key":"2026090306125567200_cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.2742385","article-title":"Hydrogen bonding\ndefinitions and\ndynamics in liquid water","volume":"126","author":"Kumar","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2026090306125567200_cit55","doi-asserted-by":"publisher","first-page":"208","DOI":"10.1016\/j.chemphys.2005.05.024","article-title":"Molecular dynamics simulations of\nproperties of a (0 0 1) methane clathrate hydrate surface","volume":"317","author":"Chihaia","year":"2005","journal-title":"Chem. Phys."},{"key":"2026090306125567200_cit56","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1016\/S0378-4371(98)00577-9","article-title":"Large lattice\nrandom site percolation","volume":"266","author":"Jan","year":"1999","journal-title":"Physica A"},{"key":"2026090306125567200_cit57","doi-asserted-by":"publisher","first-page":"4185","DOI":"10.1063\/1.438042","article-title":"Aspects of the percolation\nprocess\nfor hydrogen-bond networks in water","volume":"70","author":"Geiger","year":"1979","journal-title":"J. Chem.\nPhys."},{"key":"2026090306125567200_cit58","doi-asserted-by":"publisher","first-page":"7603","DOI":"10.1021\/jp070575j","article-title":"Percolation\ntransition in supercritical water: A Monte Carlo simulation study","volume":"111","author":"Pa\u0301rtay","year":"2007","journal-title":"J. Phys. Chem. 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