A Molecular Dynamics Simulation on Thin Film Formation Process of Surfactant-Mediated Growth

1996 ◽  
Vol 441 ◽  
Author(s):  
Y. Sasajima ◽  
A. Iijima ◽  
S. Ozawa ◽  
Y. Hiki
Keyword(s):  
Molecular Dynamics ◽  
Film Formation ◽  
Film Surface ◽  
Dynamics Simulation ◽  
Dimensional Model ◽  
Experimental Conditions ◽  
Jones Potential ◽  
Lennard Jones ◽  
Thin Film Formation ◽  
Dynamics Method

AbstractThe phenomenon of surfactant-mediated growth has been successfully simulated by means of a molecular dynamics method using two-dimensional model atoms interacting via a Lennard-Jones potential. Surfactant atoms were placed on a substrate, and then film atoms were deposited. Under adequate experimental conditions, the surfactant atoms could stay at the growing surface by exchanging their positions with the deposited atoms. Effects of various conditions on the morphology of the film surface were precisely investigated by the simulations.

Molecular Dynamics Study of Heterogeneous Bubble Nucleation in Liquid Oxygen Including Helium, Nitrogen, or Argon

2002 ◽  
Author(s):  
Shin-Ichi Tsuda ◽  
Takashi Tokumasu ◽  
Kenjiro Kamijo ◽  
Yoichiro Matsumoto
Keyword(s):  
Molecular Dynamics ◽  
Bubble Formation ◽  
Bubble Nucleation ◽  
Pure Oxygen ◽  
Liquid Oxygen ◽  
Saturation Curve ◽  
Saturation Point ◽  
Jones Potential ◽  
Lennard Jones ◽  
Dynamics Method

Heterogeneous bubble nucleation in liquid oxygen including helium, nitrogen, or argon is simulated by using the molecular dynamics method. Molecular interaction is given as Lennard-Jones potential, and, basically, each potential parameter is determined so that a saturation curve obtained by MD data is consistent with an experimental value. In the case that helium is the impurity, a bubble is caused by density fluctuation at a lower concentration, while clusters of helium molecules become bubble nuclei at a higher concentration, and the point of bubble formation moves closer to the saturation point of pure oxygen when they form clusters. In the case that nitrogen or argon is the impurity, the above-mentioned clustering is not observed at a concentration where helium makes clusters, and these impurities have weaker action to make clusters compared with helium.

A Molecular Dynamics Simulation for Thermal Conductivity Evaluation of Carbon Nanotube-Water Nanofluids

2013 ◽  
Vol 135 (4) ◽  
Author(s):  
M. J. Javanmardi ◽  
K. Jafarpur
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Jones Potential ◽  
Lennard Jones ◽  
Walled Carbon Nanotubes ◽  
Good Agreement

A nanofluid model is simulated by molecular dynamics (MD) approach. The simulated nanofluid has been a dispersion of single walled carbon nanotubes (CNT) in liquid water. Intermolecular force in liquid water has been determined using TIP4P model, and, interatomic force due to carbon nanotube has been calculated by the simplified form of Brenner's potential. However, interaction between molecules of water and atoms of carbon nanotube is modeled by Lennard-Jones potential. The Green–Kubo method is employed to predict the effective thermal conductivity of the nanofluid, and, effect of temperature is sought. The obtained results are checked against experimental data, and, good agreement between them is observed.

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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