Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation

Pramana ◽  
2005 ◽  
Vol 64 (2) ◽  
pp. 269-279 ◽  
Author(s):  
G. A. Adebayo ◽  
O. Akinlade ◽  
L. A. Hussain
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Lennard Jones Potential ◽  
Autocorrelation Functions ◽  
Jones Potential ◽  
Lennard Jones

Molecular Dynamics Simulation for the Formation of Magic-Number Clusters with a Lennard-Jones Potential

1996 ◽  
Vol 76 (11) ◽  
pp. 1792-1795 ◽  
Author(s):  
Tamio Ikeshoji ◽  
Bjørn Hafskjold ◽  
Yuichi Hashi ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Magic Number ◽  
Dynamics Simulation ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones

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"

Molecular Dynamics Simulation of Solid α-Nitrogen

1977 ◽  
Vol 32 (5) ◽  
pp. 485-489
Author(s):  
S. Romano
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Lennard Jones Potential ◽  
Quadrupolar Interaction ◽  
Jones Potential ◽  
Lennard Jones

Abstract The present paper reports on Molecular Dynamics simulation of solid a-Nitrogen, using an atom-atom Lennard-Jones potential together with a point-quadrupolar interaction. Calculations were car­ ried out at five temperatures up to 45 K; the addition of the quadrupolar term appears to improve the agreement with experiment, although this still remains rather unsatisfactory.

Study of microstructural growth under cyclic martensite phase transition in shape memory alloys; A molecular dynamics approach

2021 ◽  
pp. 1045389X2110239
Author(s):  
Seyed Amin Moravej ◽  
Ali Taghibakhshi ◽  
Hossein Nejat Pishkenari ◽  
Jamal Arghavani
Keyword(s):  
Molecular Dynamics ◽  
Cyclic Loading ◽  
Shape Memory Alloys ◽  
Shape Memory ◽  
Continuum Mechanics ◽  
Dynamics Simulation ◽  
Original Form ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones

Shape memory alloys are referred to as a group of alloys that can retrieve the permanent deformation and strain applied to them and eventually return to their original form. So far, various studies have been done to determine the behavior of these alloys under cyclic loading. Most of the studies have mainly been conducted by using the foundations of Continuum Mechanics in order to examine the properties of memory alloys. In this study, instead of using the Continuum Mechanics, a Molecular Dynamics simulation method using Lennard-Jones potential is utilized. The changes in the behavior and properties of memory alloy under cyclic loading are being examined. First, the functional form parameters for the Lennard-Jones potential are solved. Subsequently, these parameters are implemented to evaluate the response to thermal cyclic loading. The results of this study provide a better understanding of the behavior of memory alloys under cyclic loading.

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