Molecular Dynamics Simulation of Liquid H2O, MeOH, EtOH, Si(OMe)4, and Si(OEt)4, as a Function of Temperature and Pressure

2001 ◽  
Vol 105 (10) ◽  
pp. 1909-1925 ◽  
Author(s):  
J. C. G. Pereira ◽  
C. R. A. Catlow ◽  
G. D. Price
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Temperature And Pressure

Molecular Dynamics Simulation of Recoil Nucleus Displacement Cascade in Zircon

1998 ◽  
Vol 540 ◽  
Author(s):  
Jean-Paul Crocombette ◽  
Dominique Ghaleb
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulations ◽  
Recoil Nucleus ◽  
Dynamics Simulation ◽  
Local Temperature ◽  
Displacement Cascades ◽  
Displacement Cascade ◽  
Temperature And Pressure

AbstractThe results of molecular simulations of a-recoil nucleus displacement cascades in zircon (ZrSiO4) are presented. The local temperature and pressure are found to increase dramatically during the cascade. The structure of the cascade tracks is amorphous. Its shape has been analyzed in terms of disordered and distorted cations. SiO2 nanophase are found to exist in the tracks consistently with what is observed in the experiments.

scholarly journals Modeling of Hydrogen Adsorption Phenomenon in Amorphous Silica Using Molecular Dynamics Method

2020 ◽  
Vol 3 (1) ◽  
pp. 25-33
Author(s):  
Muhammad Hanif
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Temperature ◽  
Hydrogen Storage ◽  
Amorphous Silica ◽  
Dynamics Simulation ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones ◽  
Temperature And Pressure

Hydrogen is one of the future source energy because it has environmentally friendly. However, there are still some problems in the storage method of hydrogen. In several studies, it was found that Silicon based material is a promising candidate as a hydrogen storage medium. In this study, the effect of various temperature and pressure to the adsorption of hydrogen on amorphous silica with molecular dynamics simulation using Lennard-Jones potential. In this simulation, the temperature that i used are 233, 253, 273 and 293 K with pressure at each temperature are 1, 2, 5, 10, and 15 atm. The simulations had successfully visualized and indicate that amorphous silica has a good hydrogen storage capability where temperature and pressure affect the amount of hydrogen adsorbed. At low temperature (233 K), the hydrogen concentrations are relatively high than at higher temperature. The best result of hydrogen capacity is 0.048116% that occurred at high pressure (15 atm) with low temperature (233 K) condition.Keywords: hydrogen storage, amorphous silica, molecular dynamics simulation, Lennard-Jones potential, adsorption *The paper has been selected from a collaboration with IPST and 7th ICFCHT 2019 for a conference entitled "Innovation in Polymer Science and Technology (IPST) 2019 in Conjunction with 7th International Conference on Fuel Cell and Hydrogen Technology (ICFCHT 2019) on October 16th - 19th at The Stones Hotel Legian, Bali, Indonesia"

scholarly journals Molecular Dynamics Simulation on Creep Mechanism of Nanocrystalline Cu-Ni Alloy

2021 ◽  
Vol 18 (1) ◽  
pp. 67
Author(s):  
Kasum Kasum ◽  
Fajar Mulyana ◽  
Mohamad Zaenudin ◽  
Adhes Gamayel ◽  
M. N. Mohammed
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulation ◽  
Creep Mechanism ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Ni Alloy ◽  
Higher Temperature ◽  
Temperature And Pressure

Creep mechanism is an essential mechanism for material when subjected to a high temperature and high pressure. It shows material ability during an extreme application to maintain its structure and properties, especially high pressure and temperature. This test is already done experimentally in many materials such as metallic alloys, various stainless steel, and composites. However, understanding the creep mechanism at the atomic level is challenging due to the instruments  limitation. Still, the improvement of mechanical properties is expected can be done in such a group. In this work, the creep mechanism of the nanocrystalline Cu-Ni alloy is demonstrated in terms of molecular dynamics simulation. The result shows a significant impact on both temperature and pressure. The deformation supports the mechanisms as a result of the grain boundary diffusion. Quantitative analysis shows a more substantial difference in creep-rate at a higher temperature and pressure parameters. This study has successfully demonstrated the mechanism of creep at the atomic scale and may be used for improving the mechanical properties of the material.

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