Naslov
Solvation free energy of small alkanes in polar and amphiphilic ambient

Autori
Baljkas, Marija

Vrsta, podvrsta i kategorija rada
Ocjenski radovi, diplomski rad, diplomski

Fakultet
Prirodoslovno-matematički fakultet

Mjesto
Split

Datum
26.09

Godina
2017

Stranica
66

Mentor
Zoranić, Larisa

Ključne riječi
solvation-free-energy ; molecular-dynamics ; water-models ; hydrophobic-effect

Sažetak
Quick advancement of technology in the recent decades contributed to computer simulations becoming a major aspect of scientific research, developing parallel with theoretical and experimental methods. Simulations of molecular dynamics provide insight into the microscopic behaviour of systems that we cannot see in the experiments. In this work free energy of solvation was calculated by means of thermodynamic integration, with the aim of understanding solvation of nonpolar molecules in polar and amphiphilic solvent. Gromacs was used as a program package for molecular dynamics. As the solute we used four smallest alkanes and as a solvent water and methanol. We compared two different water models based on the accuracy of results and TIP4P/2005 model prevailed over SPC/E model. We also obtained interesting trends of behaviour for solvation of alkanes in the water. Solvation in methanol was done over a range of temperatures with results showing competition between different terms contributing to Gibbs free energy. For those simulations where we had access to the experimental results, comparison of qualitative and quantitative behaviour was made.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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