Registration Number
0218U001034,
0117U000954
, R & D reports
Title
Western grid-centre of UNG: technical potential development, computer modelling in grid-enviroment and staff training. Stage 4
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Head
Mryglod Ihor,
Registration Date
11-01-2018
Organization
Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine
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Support has been provided to the Western Regional Grain Center of UAS and a number of fundamental studies with a high level of grid infrastructure utilization are performed. The uninterrupted operation of the computing cluster has been ensured, its software support is upgraded, major software packages for the computer simulation (GROMACS, DL_POLY Classic, LAMMPS, QuantumEspresso, etc.) have been updated, preventive and repair measures were carried out. The conditions for the formation of cluster crystals are investigated by method of molecular dynamics, the problems of self-organization of protein molecules are considered, the adsorption properties of functionalized carbon nanotubes and the solvation properties of the curcumin molecule are studied. The phenomenon of aggregation of star amphiphilic polymers in water was investigated by the method of dissipative dynamics. The Monte Carlo method is used to study the effect of solvent on the orientation ordering of non-pathogenic liquids in a porous medium. Structural and thermodynamic properties of hydrogen in a wide area of pressure and thaw melts are studied with the help of the firstprincipled molecular dynamics. Students and postgraduates are trained in the courses "Computer simulation of physical processes" and "Computer simulation of nanosystems".
Product Description
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Іванків Олександр Львович
Ільницький Ярослав Миколайович
Баумкетнер Андрій Богданович
Брик Тарас Михайлович
Дручок Максим Юрійович
Пацаган Микола Іванович
Пацаган Тарас Миколайович
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2020-04-02
