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We have used three approaches depending on the mobility of the compound. The self-diffusion coefficient D of the most mobile species (monoketones, monoalcohols and a few monocarboxylic acids) was obtained directly from MD simulations at 298 K. For less mobile species (oxomalonic acid, tartronic acid, cis-pinonic acid and dihydroxyacetone) MD simulations at higher temperatures were used together with Williams\u2013Landel\u2013Ferry (WLF) or Vogel\u2013Fulcher\u2013Tammann (VFT) extrapolation to obtain their self-diffusion coefficient D down to room temperature. Finally, the self-diffusion coefficient of compounds such as malonic acid, adipic acid, azelaic acid, tricarballylic acid, 3-methyl-1,2,3-butanecarboxylic acid (MBTCA) and 2-oxoadipic acid, which are too immobile a few degrees below their melting point, was evaluated only at 420 K for comparison purposes. The simulations showed that D is strongly influenced by the presence of functional groups. For the monofunctional compounds examined in this study, mobility decreases in the order: \u2013COOH &amp;gt; \u2013OH &amp;gt; \u2013C\u2550O for monofunctional compounds. Functional-group multiplicity and proximity of highly polar groups further reduce mobility through the formation of dense hydrogen-bond networks and compact molecular packing. Global descriptors such as molecular weight and elemental ratios showed meaningful correlations with D only within specific chemical families. Functional-group identity, coexistence and molecular topology provide a more informative basis for interpreting diffusivity in atmospherically relevant organic compounds.<\/jats:p>","DOI":"10.1021\/acsomega.6c04326","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T10:48:39Z","timestamp":1788259719000},"page":"52810-52823","source":"Crossref","is-referenced-by-count":0,"title":["Predicting the\nSelf-Diffusion Coefficient of Atmospheric\nOrganic Aerosol Components via Molecular Dynamics Simulations"],"prefix":"10.1021","volume":"11","author":[{"given":"Panagiota","family":"Siachouli","sequence":"first","affiliation":[{"name":"University of Patras , , ,","place":["Patras, Greece, 26504"]},{"name":"Institute of Chemical Engineering Sciences (ICE-HT\/FORTH) , ,","place":["Patras, Greece, 26504"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3599-0676","authenticated-orcid":true,"given":"Vlasis G.","family":"Mavrantzas","sequence":"additional","affiliation":[{"name":"University of Patras , , ,","place":["Patras, Greece, 26504"]},{"name":"Institute of Chemical Engineering Sciences (ICE-HT\/FORTH) , ,","place":["Patras, Greece, 26504"]},{"name":"ETH Zu\u0308rich , , ,","place":["Zu\u0308rich, Switzerland, CH-8092"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Spyros N.","family":"Pandis","sequence":"additional","affiliation":[{"name":"University of Patras , , ,","place":["Patras, Greece, 26504"]},{"name":"Institute of Chemical Engineering Sciences (ICE-HT\/FORTH) , ,","place":["Patras, Greece, 26504"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,26]]},"reference":[{"key":"2026090809084064000_cit1","doi-asserted-by":"publisher","first-page":"7520","DOI":"10.1002\/anie.200501122","article-title":"Atmospheric\nChemistry Atmospheric Aerosols: Composition, Transformation, Climate\nand Health Effects","volume":"44","author":"Po\u0308schl","year":"2005","journal-title":"Angew. 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