{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:18:25Z","timestamp":1760145505802,"version":"build-2065373602"},"reference-count":69,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2024,8,7]],"date-time":"2024-08-07T00:00:00Z","timestamp":1722988800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Science, Technological Development and Innovation of the Republic of Serbia","award":["451-03-66\/2024\u201303\/200125","451-03-65\/2024\u201303\/200125","739570"],"award-info":[{"award-number":["451-03-66\/2024\u201303\/200125","451-03-65\/2024\u201303\/200125","739570"]}]},{"name":"\u201cHorizon 2020\u201d ANTARES project","award":["451-03-66\/2024\u201303\/200125","451-03-65\/2024\u201303\/200125","739570"],"award-info":[{"award-number":["451-03-66\/2024\u201303\/200125","451-03-65\/2024\u201303\/200125","739570"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Bee alarm pheromones are essential molecules that are present in beehives when some threats occur in the bee population. In this work, we have applied multilevel modeling techniques to understand molecular interactions between representative bee alarm pheromones and polymers such as polymethyl siloxane (PDMS), polyethylene glycol (PEG), and their blend. This study aimed to check how these interactions can be manipulated to enable efficient separation of bee alarm pheromones in portable membrane inlet mass spectrometric (MIMS) systems using new membranes. The study involved the application of powerful computational atomistic methods based on a combination of modern semiempirical (GFN2-xTB), first principles (DFT), and force-field calculations. As a fundamental work material for the separation of molecules, we considered the PDMS polymer, a well-known sorbent material known to be applicable for light polar molecules. To improve its applicability as a sorbent material for heavier polar molecules, we considered two main factors\u2014temperature and the addition of PEG polymer. Additional insights into molecular interactions were obtained by studying intrinsic reactive properties and noncovalent interactions between bee alarm pheromones and PDMS and PEG polymer chains.<\/jats:p>","DOI":"10.3390\/ijms25168599","type":"journal-article","created":{"date-parts":[[2024,8,7]],"date-time":"2024-08-07T11:33:52Z","timestamp":1723030432000},"page":"8599","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems"],"prefix":"10.3390","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8049-9969","authenticated-orcid":false,"given":"Stevan","family":"Armakovi\u0107","sequence":"first","affiliation":[{"name":"University of Novi Sad, Faculty of Sciences, Department of Physics, Trg Dositeja Obradovi\u0107a 4, 21000 Novi Sad, Serbia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6794-9411","authenticated-orcid":false,"given":"Daria","family":"Ili\u0107","sequence":"additional","affiliation":[{"name":"BioSense Institute, University of Novi Sad, Dr Zorana \u0110in\u0111i\u0107a 1, 21000 Novi Sad, Serbia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Boris","family":"Brki\u0107","sequence":"additional","affiliation":[{"name":"BioSense Institute, University of Novi Sad, Dr Zorana \u0110in\u0111i\u0107a 1, 21000 Novi Sad, Serbia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,8,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1016\/j.tree.2010.01.007","article-title":"Global Pollinator Declines: Trends, Impacts and Drivers","volume":"25","author":"Potts","year":"2010","journal-title":"Trends Ecol. 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