Molecular dynamics simulations of molecules under confined geometry : from binary mixture to perfluorinated polyphile ; [kumulative Dissertation] [article]

Xiang Yang Guo, Bettina G. Keller, Daniel Sebastiani, Martin-Luther Universität, Universitäts- Und Landesbibliothek Sachsen-Anhalt
2021
Two representative topics are examined in this dissertation: (I) properties of liquid molecules confined between mesoporous silica surfaces. (II) structural and dynamic actions of perfluorinated polyphilic molecules restricted to the lipid bilayer of dipalmitoylphosphatidylcholine (DPPC). The impact of nanoscale confinements on structural and dynamic properties of liquid water and ethanol-water mixture has been investigated using molecular dynamics simulations based on density functional theory
more » ... y functional theory and atomic force field. Furthermore, the behavior of perfluorinated polyphilic molecules (type B16/10) in a membrane environment is investigated in the second part of this doctoral study using classical molecular dynamics simulation based on force field. The main focus here is to examine the initial stages of polyphilic additive molecules forming clusters when they are solved in a DPPC lipid bilayer.
doi:10.25673/35712 fatcat:hdphuwasmjcmpovr3zqukivbhi