Dynamic Features of Complex Systems: A Molecular Simulation Study
The main aim of the article is the molecular simulation study and detailed analysis of surfactant molecules of complex micellar systems [1-2] consist of long hydrocarbon chain surfactant. The GROMACS software package  designed for high-performance simulations of large complex systems is used for the simulations. The IBM BlueGene/P supercomputer  at Bulgarian National Centre for Supercomputing Applications, with 8,192 processor cores connected by multiple high-performance networks, enables to investigate a completely new class of problems. The initially random distributed surfactant molecules in aqueous solute hydration have been simulated using GROMOS united atom force field . An extensive series of short benchmarks run for timing purposes with different number of cores show that the studied system achieves good scalability (0.5ns per day) in case of using up to 512 processor cores. Further increasing the numbers of cores (for instance, 1024 cores) does not lead any significant increase. In spite of the limitation of number of simulations, the qualitative statistical data gave some interesting results, which indicates that long hydrocarbon chain surfactant self-assemble into small oligomers since 50ns of simulations, meanwhile in our previous study with surfactant rich content shows that 43ns is enough for self-assembling of spherical micelle.
KeywordsParallel Molecular Dynamics Surfactants Micelle GROMACS BlueGene
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