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Son Ich Ngo and Young-Il Lim
This review covers the scope of multiscale computational fluid dynamics (CFD), laying the framework for studying hydrodynamics with and without chemical reactions in single and multiple phases regarded as continuum fluids. The molecular, coarse-grained p...
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B. Shadrack Jabes and Christian Krekeler
We use the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to examine the essential degrees of freedom necessary for reproducing the structural properties of the imidazolium class of ionic liquids. In this technique, the atom...
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Pavel V. Komarov,Daria V. Guseva,Vladimir Yu. Rudyak,Alexander V. Chertovich
Pág. 55 - 59
Atomistic molecular dynamics simulations can usually cover only a very limited range in space and time. Thus, the materials like polymer resin networks, the properties of which are formed on macroscopic scale, are hard to study thoroughly using only mole...
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Rudolf Podgornik, Julija Zavadlav and Matej Praprotnik
Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural de...
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Marina A. Kornilina,Viktoriia O. Podryga,Sergey V. Polyakov,Dmitry V. Puzyrkov,Mikhail V. Yakoboskiy
Pág. 66 - 79
The paper presents the problem of creating a cloud service designed to solve promising nanotechnology problems on supercomputer systems. The motivation for creating such a service was the need to integrate ideas, knowledge and computing technologies rela...
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