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HomeKeywordsmolecular dynamics

Keywords: molecular dynamics

Electric Field Driven Motion of Flexible Polyelectrolytes – A Molecular Dynamics Study

Lo T.S., Khusid B., Acrivos A., Koplik J., New Jersey Institute of Technology, US
Our work aims to develop multi-scale computational procedures for simulating the dielectrophoretic behavior of biomolecules in micro- and nano-electrofluidics, which combine electrohydrodynamics with molecular theories for the macromolecule polarization caused by the distortion of the [...]

Molecular Dynamics Simulation of a Single Stranded (ss) DNA

Chatterjee S., Gersten B., Thakur S., Burin A., Queens College, CUNY, US
The objective of this study was to develop an understanding of the essential physical properties of short-single stranded DNA (ssDNA) towards the development of new DNA based biosensors. To achieve this goal, various thermodynamic properties [...]

Multi-Scale Computational Framework: Theoretical approach and application for the growth of carbon nanotubes

Vasenkov A.V., Fedoseyev A.I., Kolobov V.I., Hong Ki-Ha, Choi H.S., Kim J., Kim K.H., Kim J., Kim K.H., Lee H.S., Shin J-K, CFD Research Corporation, US
The current rapid development of nanotechnology has created a significant interest to predict the behavior of materials from the atomic to the engineering scales. However, it was found that such prediction is a very challenging [...]

Molecular Dynamics (MD) Simulation on the Collision of a Nano-Sized Particle onto Another Nano-Sized Particle Adhered on a Flat Substrate

Yi M-Y, Lee J.W., Pohang University of Science and Technology, KR
Efficient cleaning of nano-sized particles from substrates becomes more and more crucial in nano fabrication. One promising technique is to bombard the contaminant particles with nano-sized bullet particles, but details of the collision process between [...]

Computer Simulation of Nanoparticle Sintering

Koparde V.N., Cummings P.T., Vanderbilt University, US
Nanoparticles have been the area of active research in recent years as they have novel and unique properties, which distinguish them from the bulk phase. Given the difficulties associated with experimental analysis at the nanoscale, [...]

A Nanoelectronic Device Based on Endofullerene Peapod: Model Schematics and Molecular Dynamics Study

Kang J-W, Byun K.R., Lee H.J., Lee J-H., Lee H.J., Lee J-H., Hwang H-J., Chung-Ang University, KR
We investigated a nanoelectronic device based on multi endo-fullerenes shuttle memory element based on nanopeapods using classical molecular dynamics simulations. We suggested the model schematics of endo-fullerene shuttle memory device fabrication. The dynamics of the [...]

Molecular Dynamics Study of Electromechanical Nanotube Random Access Memory

Kwon O-K., Kang J-W, Byun K.R., Lee J-H., Hwang H-J., Chung-Ang University, KR
In this work, an electromechanical nanotube random access memory (NRAM) device based on carbon nanotube (CNT) shown in Fig. 1 was investigated using atomistic simulations. The interaction between the CNT-lever and the drain electrode or [...]

Multi-Scale Modeling of Processing of Carbon Nanotubes

Choi H.S., Kim J., Kim K.H., Hong K-H, Kim J., Kim K.H., Lee H.S., Shin J-K, Vasenkov A.V., Fedoseyev A.I., Kolobov V., Samsung Advanced Institute of Technology, KR
The current rapid development of nanotechnology has created a significant interest to predict the behavior of materials from the atomic to the engineering scales. However, it was found that such prediction is a very challenging [...]

Modeling and Simulation of Multi-walled Carbon Nanotubes using Molecular Dynamics Simulation

Wong C.H., Liew K.M., He X.Q., Tan M.J., Meguid S.A., Nanyang Technological University, SG
Molecular dynamics simulation is performed on the buckling behavior of single and multi-walled carbon nanotubes under axial compression. Brenners second generation empirical potential is used to describe the many-body short range interatomic interactions for single-walled [...]

Molecular Dynamics (MD) Calculation on Ion Implantation Process with Dynamic Annealing for Ultra-shallow Junction Formation

Kwon O., Kim K., Seo J., Won T., Inha University, KR
In this paper, we report a molecular dynamics (MD) simulation of the ion implantation for nano-scale devices with ultra-shallow junctions. In order to model the profile of ion distribution in nanometer scale, the molecular dynamics [...]

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