{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,14]],"date-time":"2026-06-14T22:14:05Z","timestamp":1781475245305,"version":"3.54.1"},"reference-count":27,"publisher":"AIP Publishing","issue":"15","funder":[{"DOI":"10.13039\/501100005052","name":"Mission on Nano Science and Technology","doi-asserted-by":"publisher","award":["DST\/NM\/NS- 14\/2011(C)"],"award-info":[{"award-number":["DST\/NM\/NS- 14\/2011(C)"]}],"id":[{"id":"10.13039\/501100005052","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2020,10,21]]},"abstract":"<jats:p>In this article, we present two methods based on thermodynamic integration for computing solid\u2013fluid interfacial free energy for a molecular system. As a representative system, we choose two crystal polymorphs of orcinol (5-methylbenzene-1,3-diol) as the solid phase and chloroform and nitromethane as the liquid phase. The computed values of the interfacial free energy are then used in combination with the classical nucleation theory to predict solvent induced polymorph selectivity during crystallization of orcinol from solution.<\/jats:p>","DOI":"10.1063\/5.0028653","type":"journal-article","created":{"date-parts":[[2020,10,15]],"date-time":"2020-10-15T11:30:55Z","timestamp":1602761455000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":13,"title":["Computation of solid\u2013fluid interfacial free energy in molecular systems using thermodynamic integration"],"prefix":"10.1063","volume":"153","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9502-3763","authenticated-orcid":false,"given":"Ravi Kumar Reddy","family":"Addula","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering, Indian Institute of Science , Bangalore 560012, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3703-9158","authenticated-orcid":false,"given":"Sudeep N.","family":"Punnathanam","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Indian Institute of Science , Bangalore 560012, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2020,10,15]]},"reference":[{"key":"2023070122440364600_c1","doi-asserted-by":"publisher","first-page":"739","DOI":"10.1103\/revmodphys.81.739","volume":"81","year":"2009","journal-title":"Rev. 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