{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T18:25:06Z","timestamp":1787077506085,"version":"build-2736575974"},"reference-count":42,"publisher":"American Chemical Society (ACS)","issue":"32","license":[{"start":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T00:00:00Z","timestamp":1785715200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,18]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>A holistic understanding of molecular interplay in multicomponent aqueous systems is crucial for developing the applications in pharmaceutical and biochemical domains. In the current research, the thermodynamic and transport properties and spectroscopic characteristics of nicotinamide (NA)\u2013caffeine (CAF) aqueous systems have been investigated in a queue using specific volumetric, viscometric, and UV\u2013visible spectroscopic approaches over a wide range of concentrations and temperatures (293.15 K\u2013313.15 K). To elucidate the nature and strength of solute\u2013solute, solute\u2013cosolute, and solute\u2013solvent interactions some of the parameters were evaluated such as apparent molar volumes, viscosity coefficients, activation parameters, and many more. The positive values of apparent molar volumes, together with transfer parameters, reveal the predominance of strong solute\u2013solvent and solute\u2013cosolute interactions mediaated through hydrogen bonding, dipole\u2013dipole attractions, \u03c0\u2013\u03c0 stacking, and hydration cosphere overlap effects. Increasing CAF concentration enhances volumetric expansion and promotes molecular association, while elevated temperatures weaken the hydrogen-bonded water network and facilitate desolvation. Positive Jones\u2013Dole coefficients and their temperature dependence indicate significant solvation accompanied by the structure-breaking behavior of NA in both binary and ternary systems. Thermodynamic activation parameters derived from Eyring\u2019s treatment demonstrate that viscous flow proceeds through an activated process involving highly solvated transition states, with increasing free energy of activation reflecting enhanced molecular organization and restricted mobility in the mixed solvent environment. UV\u2013visible spectroscopic observations further support the existence of intermolecular association between NA and CAF. Collectively, the results provide molecular level insights into hydration, solvation, and transport phenomena in biologically relevant aqueous systems, offering valuable information for the rational design of pharmaceutical, nutraceutical, and drug-delivery formulations containing NA and CAF.<\/jats:p>","DOI":"10.1021\/acsomega.6c06250","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T14:35:14Z","timestamp":1785854114000},"page":"48652-48670","source":"Crossref","is-referenced-by-count":0,"title":["Thermodynamic,\nTransport, and Spectroscopic Characterization\nof Nicotinamide\u2013Caffeine Aqueous Systems"],"prefix":"10.1021","volume":"11","author":[{"given":"Tanika","family":"Dutta","sequence":"first","affiliation":[{"name":"Siksha O Anusandhan Deemed to be University , , , ,","place":["Bhubaneswar, Odisha, India, 751030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7225-4980","authenticated-orcid":true,"given":"Malabika","family":"Talukdar","sequence":"additional","affiliation":[{"name":"Siksha O Anusandhan Deemed to be University , , , ,","place":["Bhubaneswar, Odisha, India, 751030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Siddhartha","family":"Panda","sequence":"additional","affiliation":[{"name":"Siksha O Anusandhan Deemed to be University , , , ,","place":["Bhubaneswar, Odisha, India, 751030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Prachi","family":"Choudhury","sequence":"additional","affiliation":[{"name":"Siksha O Anusandhan Deemed to be University , , , ,","place":["Bhubaneswar, Odisha, India, 751030"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,3]]},"reference":[{"key":"2026081811120495600_cit1","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1016\/b978-0-7020-5140-1.00010-9","volume-title":"Clinical Biochemistry:\nMetabolic and Clinical Aspects","author":"Ayling","year":"2014","edition":"3"},{"issue":"12","key":"2026081811120495600_cit2","doi-asserted-by":"publisher","first-page":"5558","DOI":"10.1002\/ptr.8000","article-title":"Current therapeutic targets and multifaceted\nphysiological\nimpacts of caffeine","volume":"37","author":"Song","year":"2023","journal-title":"J. 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Chem."},{"key":"2026081811120495600_cit36","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1016\/j.jct.2018.06.008","article-title":"Volumetric and viscometric study\nof the ternary (dl-alanine\/+d (\u2212)-fructose\n+ water) solution\nat different temperatures and atmospheric pressure","volume":"126","author":"Salimi","year":"2018","journal-title":"J. Chem. Thermodyn."},{"issue":"Part B","key":"2026081811120495600_cit37","doi-asserted-by":"publisher","first-page":"120761","DOI":"10.1016\/j.molliq.2022.120761","article-title":"Ultraacoustic\nand conductometric\nstudies on the interactions of l-glutamic acid with potassium\nsorbate and sodium benzoate in aqueous media","volume":"368","author":"Dhal","year":"2022","journal-title":"J. Mol. Liq."},{"key":"2026081811120495600_cit38","doi-asserted-by":"publisher","first-page":"795","DOI":"10.1039\/f19747000795","article-title":"Transition state treatment of the\nrelative viscosity of electrolytic solutions. Applications to aqueous,\nnon-aqueous and methanol + water systems","volume":"70","author":"Feakins","year":"1974","journal-title":"J.\nChem. Soc. Faraday Trans. 1 Phys. Chem. Condens. Phases"},{"key":"2026081811120495600_cit39","doi-asserted-by":"publisher","first-page":"112592","DOI":"10.1016\/j.molliq.2020.112592","article-title":"Volumetric, acoustic\nand infrared spectroscopic study of amino acids in aqueous solutions\nof pyrrolidinium based ionic liquid, 1-butyl-1-methyl pyrrolidinium\nbromide","volume":"303","author":"Kumar","year":"2020","journal-title":"J. Mol. Liq."},{"issue":"82","key":"2026081811120495600_cit40","doi-asserted-by":"publisher","first-page":"563","DOI":"10.1039\/F19868200563","article-title":"The viscositu and structure of solutions.\nPart 1\u2500A new theory of the Jones-Dole B-coefficient and the\nrelated activation parameters: application to aqueous solutions","volume":"1","author":"Feakins","year":"1986","journal-title":"J. Chem. Soc. Faraday Trans. 1 Phys. Chem. Condens. Phases"},{"issue":"6","key":"2026081811120495600_cit41","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/00319104.2017.1283690","article-title":"Excimer emission of caffeine with\n\u03b1- and \u03b2-cyclodextrins: spectral and molecular modelling\nstudies","volume":"55","author":"Rajendiran","year":"2017","journal-title":"Phys. Chem. Liq."},{"issue":"3","key":"2026081811120495600_cit42","doi-asserted-by":"publisher","first-page":"1625","DOI":"10.13005\/ojc\/340357","article-title":"Advancement and Validation of new\nDerivatives Spectrophotometric Method for Individual and Simultaneous\nEstimation of Diclofenac Sodium and Nicotinamide","volume":"34","author":"Ahmed Darweesh","year":"2018","journal-title":"Orient. J. 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