20.500.12556/RUL-142604 Towards the development of tailor-made solvents: Investigation of the solvation properties of a series of menthol, thymol and camphor based mixtures via molecular dynamics simulations Naproti razvoju prilagodljivih topil: Raziskava solvatacijskih lastnosti topil na osnovi mentola, timola in kafre z pomočjo simulacij molekulske dinamike In this master work we have studied how the solubility of curcumin changes when changing the solvent. We have used three different deep eutectic solvents which were composed of menthol, thymol and camphor. The focus was put on the interactions between the curcumin molecule and each component of the solvent. First, we have studied the structure of curcumin, which exists in two tautomeric forms. Then we proceeded with calculating the RDF, SDF and interaction energy between the molecule and each component of the solvent. All of the calculated results were compared with already existing experimental results. V tem magistrskem delu smo z molekulsko dinamiko raziskovali, kako se topnost kurkumina spreminja v različnih globoko evtektičnih topilih, sestavljenih iz mentola, timola in kafre. Povdarek je bil na proučevanju interakcij med molekulo kurkumina in posamezno komponento topila. Najprej smo se osredotočili na samo strukturo molekule kurkumina, ki se pojavlja v dveh tavtomernih oblikah. Nato pa smo za vsako izmed tavtomernih oblik izračunali RDF, SDF in energijo interakcije z različnimi komponentami topila. Dobljene rezultate smo tudi primerjali z že obstoječimi eksperimentalnimi rezultati. Deep eutectic solvents menthol thymol camphor molecular dynamics globoko evtektična topila mentol timol kafra molekulska dinamika true false false Angleški jezik Slovenski jezik Magistrsko delo/naloga 2022-11-15 12:14:33 2022-11-15 12:14:34 2023-11-14 09:13:00 0000-00-00 00:00:00 2022 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 2023-11-14 22085 138512899 Ziberna_Lara_-_Naproti_razvoju_prilagodljivih_topil-_Raziskava_solvatacijskih_lastnosti_topil_na.pdf Ziberna_Lara_-_Naproti_razvoju_prilagodljivih_topil-_Raziskava_solvatacijskih_lastnosti_topil_na.pdf 1 3B29D99D5094CAEF64C647C12215659E 09b017f68467a8adc5751defdb2279d9f87ab69a7b18989a8648dea26b0cd1c6 93e1dcca-64d6-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=164034 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0