Cluster Dynamics for Multiscale Interactions

2003 ◽  
Author(s):  
D. Y. Tzou ◽  
J. K. Chen ◽  
R. Roybal ◽  
J. E. Beraun
Keyword(s):  
Heat Transport ◽  
Dynamics Simulation ◽  
Cluster Approach ◽  
Jones Potential ◽  
One Dimensional ◽  
Multi Scale ◽  
Lennard Jones ◽  
Geometrical Shapes ◽  
Different Shapes ◽  
Molecular Clustering

A cluster approach has been proposed to describe the process of heat transport in microscale. Molecular clustering is described by integrating the Lennard-Jones potential over specific physical domains, forming cluster potentials that possess repulsive and attractive forces sensitively varying with the geometrical shapes of the molecular clusters. The cluster potentials thus developed provides a consistent approach for describing multi-scale heat transport, in that different shapes/dimensions of the clusters take different exponents in the repulsive and attractive forces. A one-dimensional example is given to illustrate the essence of the cluster dynamics simulation, emphasizing devious behavior from molecular motion and replacement of physical boundaries by cluster potentials of a larger scale.

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.

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.

Modeling and Simulations on CO2 Storage Using Graphene

2014 ◽  
Vol 1079-1080 ◽  
pp. 95-98
Author(s):  
Yung Tsang Chen ◽  
Yue Chan
Keyword(s):  
Carbon Dioxide ◽  
Room Temperature ◽  
Mean Field Theory ◽  
Mean Field ◽  
External Pressure ◽  
Graphene Sheets ◽  
Jones Potential ◽  
Multi Scale ◽  
Lennard Jones ◽  
The Mean

In this paper, we adopt boththe Lennard-Jones potential and the mean field theory to determine themolecular interactions between carbon dioxide and the double layered graphenes.In addition, we employ a modified van der Waals equation which takes into accountthe multi-scale effect in the absorption regime todeduce the gravimetric uptakeof carbon dioxide between graphene sheets. We show that the full absorptionoccurs at rather low external pressure at low temperatures while this happensat roughly 0.2bar at room temperature. The current methodology has the merit ofrapid computational times and producing deductive results in comparison to theusual MD simulations.For graphene sheets of a separation of 10 Å, the maximumgravimetric uptake could reach 13.3 wt.%.

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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