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Wyszukujesz frazę "molecular dynamics" wg kryterium: Temat


Wyświetlanie 1-3 z 3
Tytuł:
Analysis of pressure behavior in a temperature controlled molecular dynamic flow
Autorzy:
Najafi, H. R.
Karimian, S. M. H.
Powiązania:
https://bibliotekanauki.pl/articles/280901.pdf
Data publikacji:
2016
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
nanofluid
molecular dynamics
pressure
bin size
sampling
periodic flow
Opis:
Thermo-fluid properties are required for numerical modeling of nano/micro devices. These properties are mostly obtained from results of molecular dynamics (MD) simulations. Therefore, efforts have been put in developing methods for numerical evaluation of fluid properties, such as pressure. In this paper, the pressure behavior in a controllable nanochannel flow is investigated. The nanoflow field is created by imposing a gradient of a macroscopic property such as temperature. Details of the pressure calculation method in a molecular system and its sensitivity to the approximations made are described first. The effect of temperature rise in a uniform flow on the pressure field is studied next. Then, in the flow under a fixed mean velocity condition, the effect of temperature gradient as a controllable property on the pressure field of nanoflow is studied. Velocity, pressure and molecular density of nanoflows with various temperature gradients and different temperature levels are investigated as well. It has been found that the temperature level at which the temperature gradient is imposed, is important. A fixed temperature gradient will not always lead to the same pressure gradient at different temperature levels. Furthermore, quite interestingly, it is observed that at a fixed temperature gradient, with the variation of mean velocity the pressure field also varies.
Źródło:
Journal of Theoretical and Applied Mechanics; 2016, 54, 3; 881-892
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Coarse-graining models for molecular dynamics simulations of FCC metals
Autorzy:
Delafrouz, P.
Pishkenari, H. N.
Powiązania:
https://bibliotekanauki.pl/articles/279591.pdf
Data publikacji:
2018
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
accelerated molecular dynamics
coarse-grain models
FCC metals
EAM potential
Opis:
In this paper, four coarse-graining (CG) models are proposed to accelerate molecular dynamics simulations of FCC metals. To this aim, at first, a proper map between beads of the CG models and atoms of the all-atom (AA) system is assigned, afterwards mass of the beads and the parameters of the CG models are determined in a manner that the CG models and the original all-atom model have the same physical properties. To evaluate and compare precision of these four CG models, different static and dynamic simulations are conducted. The results show that these CG models are at least 4 times faster than the AA model, while their errors are less than 1 percent.
Źródło:
Journal of Theoretical and Applied Mechanics; 2018, 56, 3; 601-614
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Analysis of controlled molecular dynamic flow in a channel with non-equal inlet and outlet cross-sectional areas
Autorzy:
Najafi, H. R.
Karimian, S. M. H.
Powiązania:
https://bibliotekanauki.pl/articles/279977.pdf
Data publikacji:
2017
Wydawca:
Polskie Towarzystwo Mechaniki Teoretycznej i Stosowanej
Tematy:
molecular dynamics
nano-channel
steady flow
non-equal inlet and outlet
pressure
Opis:
Thermo-fluid properties are required for numerical modeling of nano/micro devices. These properties are mostly obtained from the results of molecular dynamics (MD) simulations. Therefore, efforts have been made to develop methods for numerical evaluation of fluid properties such as pressure and velocity. One of the main challenges faced by numerical simulations is to simulate steady molecular flow in channels with non-equal inlet and outlet boundaries. Currently, periodic boundary conditions at the inlet and outlet boundaries are an inevitable condition in many steady flow molecular dynamics simulations. As a result, a nano-channel with different cross sectional areas at the inlet and outlet could not be simulated easily. Here, a method is presented to generate and control steady molecular flow in a nano-channel with different cross sectional areas at the inlet and outlet. The presented method has been applied to a converging-diverging channel, and its performance has been studied through qualitative and quantitative representation of flow properties.
Źródło:
Journal of Theoretical and Applied Mechanics; 2017, 55, 4; 1141-1153
1429-2955
Pojawia się w:
Journal of Theoretical and Applied Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-3 z 3

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