Mesoscopic dynamics of complex vesicle formation: kinetic versus thermodynamic factors

Sevink, G. J. A. and Zvelindovsky, Andrei (2007) Mesoscopic dynamics of complex vesicle formation: kinetic versus thermodynamic factors. Molecular Simulation, 33 (4-5). pp. 405-415. ISSN 0892-7022

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We have used dynamic self-consistent field (DSCF) theory to elaborate on our previous study of spontaneous vesicle formation in short amphiphilic systems (G.J.A. Sevink and A.V. Zvelindovsky, Macromolecules 2005, 38, p. 7502). Here, we focus on the situation where a spherical shape, representing the macrostructure, is imposed from the start. Inside this droplet-like container, the solphophilic and solphophobic blocks are initially mixed. Such experimental starting conditions can be obtained with inktjet techniques, where a droplet of amphiphiles is quenched in solvent. In particular, we consider the interplay between confinement and microstructure for a single droplet. We show that there is a dependency on droplet/cluster size. Large spherical amphiphilic droplets are only favored in case of symmetric amphiphiles, and very asymmetric amphiphiles are rather indifferent of the initial droplet shape. Slightly asymmetric systems prefer larger macrostructures that are non-spherical. We considered mixing of systems with different interfacial properties in detail by induced fusion of droplets of different material, leading to janus-like vesicles. A detailed analysis by means of Minkowski functionals hints once more that most processes in these systems are curvature driven.

Additional Information:Published online: 14 Oct 2009 Special issue: Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006
Keywords:Amphiphiles, Computer simulation, Macromolecules, Reaction kinetics, Thermodynamics, Dynamic self-consistent field (DSCF), Micro droplets, Spontaneous vesicle, Molecular dynamics
Subjects:C Biological Sciences > C710 Applied Molecular Biology, Biophysics and Biochemistry
G Mathematical and Computer Sciences > G400 Computer Science
Divisions:College of Science > School of Mathematics and Physics
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ID Code:14971
Deposited On:22 Sep 2014 11:49

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