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

Žiberna, Lara (author), Chaumont, Alain (mentor), Podlipnik, Črtomir (co-mentor)

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.

• Language: English
• Keywords: Deep eutectic solvents, menthol, thymol, camphor, molecular dynamics
• Work type: Master's thesis/paper
• Typology: 2.09 - Master's Thesis
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Year: 2022
• PID: 20.500.12556/RUL-142604
• COBISS.SI-ID: 138512899
• Publication date in RUL: 15.11.2022

Secondary language

• Language: Slovenian
• Title: Naproti razvoju prilagodljivih topil: Raziskava solvatacijskih lastnosti topil na osnovi mentola, timola in kafre z pomočjo simulacij molekulske dinamike

Abstract

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.

• Keywords: globoko evtektična topila, mentol, timol, kafra, molekulska dinamika