Thesis (Selection of subject)Thesis (Selection of subject)(version: 307)
Assignment details
Molecular dynamics study of admixture influence on structural properties and stability of fatty acid Langmuir monolayers
Thesis title in Czech: Studium vlivu příměsí na strukturní vlastnosti a stabilitu Langmuirových monovrstev mastných kyselin pomocí molekulových simulací
Thesis title in English: Molecular dynamics study of admixture influence on structural properties and stability of fatty acid Langmuir monolayers
Key words: fenylalanin, palmitová kyselina, hydrofobní kolaps, organický film, rozhraní voda-vzduch, surfaktant
English key words: phenylalanine, palmitic acid, hydrophobic collapse, organic film, air-water interface, surfactant
Academic year of topic announcement: 2018/2019
Type of assignment: rigorosum thesis
Thesis language: angličtina
Department: Department of Macromolecular Physics (32-KMF)
Supervisor: RNDr. Martina Roeselová, Ph.D.
Author: hidden - assigned and confirmed by the Study Dept.
Date of registration: 11.10.2018
Date of assignment: 11.10.2018
Confirmed by Study dept. on: 11.10.2018
Date and time of defence: 11.06.2019 00:00
Date of electronic submission:11.10.2018
Date of submission of printed version:11.10.2018
Date of proceeded defence: 11.06.2019
1. Review the recommended literature, familiarize oneself with the research area of Langmuir monolayers and with relevant experimental techniques.
2. Acquaint oneself with the methods of molecular dynamics (MD) and with relevant programs (GROMACS, VMD).
3. Perform MD simulations of palmitic acid Langmuir monolayer with admixture of phenylalanine in various ratios on water subphase.
4. Analyze the simulation results, evaluate parameters characterizing structural properties of the mixed monolayer depending on the surface film density and the amount of phenylalanine present.
5. Compare MD simulation results with the experimental ones. On the basis of the MD results, evaluate the molecular level interpretation of the experimental findings in the work by Griffith et al.[1].
6. Time permitting, perform analogous study with a different type of admixture (e.g., polyaromatic hydrocarbons, haloalcanes etc.)
1. Griffith, E. C.; Adams, E. M.; Allen, H. C.; Vaida, V.: Hydrophobic Collapse of a Stearic Acid Film by Adsorbed L-Phenylalanine at the Air−Water Interface, J. Phys. Chem. B 2012, 116, 7849−7857 and other relevant literature cited in the article
2. Allen, M. P.; Tildesley, D. J.: Computer Simulation of Liquids, Oxford University Press, New York, 1987
3. Frenkel, D.; Smit, B.: Understanding molecular simulation, From Algorithms to Applications, Academic Press, San Diego, 1990
4. Ulman, A. An Introduction to Ultrathin Organic Films, Academic Press, London, 1991
5. Henry, D. J.; Dewan, V. I.; Prime, E. L.; Qiao, G. G.; Solomon, D. H.; Yarovsky, I. J.: Monolayer Structure and Evaporation Resistance: A Molecular Dynamics Study of Octadecanol on Water, Phys. Chem. B 2010, 114, 3869−3878
6. Plazzer, M. B.; Henry, D. J.; Yiapanis, G.; Yarovsky, I. J.: Comparative Study of Commonly Used Molecular Dynamics Force Fields for Modeling Organic Monolayers on Water, J. Phys. Chem. B 2011, 115, 3964–3971
7. Sláčík, S.: Structural characterization of the interface between a fatty acid Langmuir monolayer and water using molecular simulations, bachelor thesis, MFF UK, Praha, 2011
8. Documentation to relevant computer programs
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