{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T11:26:19Z","timestamp":1787225179259,"version":"build-2736575974"},"reference-count":73,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T00:00:00Z","timestamp":1787184000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Integrated Project of the Joint Fund for Enterprise Innovation and Development between the National Natural Science Foundation of China and China Energy Investment Corporation Limited","award":["U24B6018"],"award-info":[{"award-number":["U24B6018"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Decalin, accessible through the hydrogenation of coal-tar-derived naphthalene, is a saturated bicyclic hydrocarbon consisting of two fused cyclohexane rings, and provides a promising platform for high-energy-density fuel (HEDF) design. A systematic library of alkyl- and cycloalkyl-substituted trans-decalin derivatives was constructed to investigate structure\u2013property relationships involving density, net heat of combustion (NHOC), specific impulse, viscosity, flash point, and thermal\/oxidative stability. Minimum C\u2013C and C\u2013H bond dissociation enthalpies were used to comparatively assess thermal and oxidative stability by reflecting initial C\u2013C homolysis and H abstraction tendencies, respectively. Density and volumetric NHOC were governed mainly by molecular compactness and packing efficiency, whereas gravimetric NHOC and specific impulse depended primarily on the H\/C ratio and ring strain. The flash point was mainly associated with molecular mass, while viscosity was influenced by molecular mass and molecular architecture. Under the engineering-oriented constraints of viscosity \u2264 16 mPa\u00b7s and flash points \u2265 360 K, multi-objective screening identified the spiro four-membered-ring motif, particularly \u03b1-S-Cycle4, as providing the best overall property balance. In contrast, the fused three-membered-ring motif showed higher specific impulse but greater susceptibility to initial bond activation, suggesting its potential use as a blending component. This work provides quantitative structure-based guidelines for the rational design of HEDFs.<\/jats:p>","DOI":"10.3390\/molecules31162911","type":"journal-article","created":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T10:55:18Z","timestamp":1787223318000},"page":"2911","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Rational Design and Structure\u2013Activity Relationship Analysis of Decalin-Based High-Energy-Density Fuel Molecules"],"prefix":"10.3390","volume":"31","author":[{"given":"Ya-Ling","family":"Gong","sequence":"first","affiliation":[{"name":"State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7104-3505","authenticated-orcid":false,"given":"Wen-Ying","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1089","DOI":"10.2514\/2.6946","article-title":"Liquid fuels and propellants for aerospace propulsion: 1903\u20132003","volume":"19","author":"Edwards","year":"2003","journal-title":"J. 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