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The mechanism of flip-flops in a AOT lamella: A molecular dynamics study


A long 5000 ns run was conducted on sodium dioctyl sulfosuccinate (AOT)/water lamellar system to understand the unusual behavior. During the simulation run, we track up to 24 AOT molecules translocated from upper leaflet (UL) to lower leaflet (LL) and vice-verse. AOT molecule takes ~2–17 ns in average to move from one leaflet to other. The potential energy barrier of AOT interlayer translocation calculated as sum of Lennard-Jones and electrostatic energies is estimated to be around ~100–120 kJ/mol and the free energy barrier about 90 kJ/mol. A long-scale simulation is accompanied with undulations and large curvation of bilayer. We argue that the transbilayer flip-flop process is a pore-mediated, i.e. the events are accompanied with water pores (defects) formation. On the other side, the size of “water tunnels” is also important, although the successful transbilayer flip-flop events are not depends on the size and lifetime of the water pores.
We are pleased to announce that in the frame of the All4R&D project's second open call 26 courses in 6 categories are offered, as well as 4 innovative practices, free of charge. The courses are tailored-made, based on the assessed needs of students and professionals, and trends in the industry. The courses are co-created and are offered in joint collaboration of academic and business organizations from 6 countries (Armenia, Bosnia and Herzegovina, North Macedonia, Germany, Finland, and Austria).

All courses will be in English and employ innovative teaching methods.
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Open Call for the participation of Young Researchers and Companies in Research projects

We are pleased to announce that the NPUA/IIAP Cooperative R&D Unit has open calls for researchers, MS/Ph.D students, and companies in two new international research projects:
  • Astronomical Objects Classification
  • Performance Optimization System for Hadoop and Spark Frameworks.
We are inviting all the interested parties to participate in these projects.
For more information please follow the link:

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