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HomeKeywordsmolecular dynamics simulation

Keywords: molecular dynamics simulation

Spectral Characterization of Tin Dioxide for Gas-Sensing Applications

Alghamdi H., Concepcion B., Baliga S., Misra P., Howard University, US
Thin films and powder samples of tetragonal tin dioxide (SnO2) on UV quartz and silicon wafers, created through radio frequency (RF) sputtering in an oxygen/argon mixed atmosphere, have been prepared and characterized spectroscopically. These thin [...]

Molecular dynamics simulation of the transport of H2, O2, Ar, CH4 and n-C4H10 in composite poly (4-methyl-2-pentyne) and nanoparticle of cristobalite silica and faujasite silica

Yang Q., Achenie L.E., Virginia Tech, US
In industrial processes membranes made of composite polymer material are widely employed to separate gas mixtures. These membranes have better performance than membranes consisting of polymer alone. To understand the mechanism and therefore aid membrane [...]

Molecular Dynamics Simulations of Flow over a Nano-cylinder in a Rectangular Nano-channel

Jabbarzadeh A., The University of Sydney, AU
This paper reports the molecular dynamics simulation results obtained for flow in a rectangular nano-channel of liquid alkanes around a nano-cylinder. The channel and cylinder have an explicit atomic structure and the liquid alkane (paraffin) [...]

Analysis of density variation for different temperatures in thermal nano imprinting process

Lee D.E., Lee H.J., Lee W.I., Lee D.E., Lee H.J., Lee W.I., Choi S-W, Lee D.E., Lee H.J., Lee W.I., Seoul National University, KR
Density variation of the polymer resist for different temperatures in thermal nano imprinting1 process was studied by both experiments and molecular dynamics (MD) simulations. After patterning, we estimated the local density by measuring the pull-off [...]

Molecular Simulation of the Nanoscale Water Confined between an Atomic Force Microscope Tip and a Surface

Choi H.J., Kim J-Y, Hong S.D., Ha M.Y., Jang J., Pusan National University, KR
Under ambient humidity, water condenses as a meniscus between an atomic force microscope (AFM) tip and a surface, giving rise to a strong capillary force on the tip. We performed a molecular dynamics simulation of [...]

Molecular Dynamics of Self-Assembled Monolayer Formation in Soft Nanolithgoraphy

Heo D., Yang M., Jang J., Pusan National University, KR
Molecular dynamics simulation is performed to study the growth mechanism of self-assembled monolayer in the AFM tip-assisted soft nanolithography such as in dip-pen nanolithography [1]. We investigate how the droplet created around the tip spreads [...]

Heat Conduction Analysis of Nano-tip in Thermal-assisted Data Storage via Molecular Dynamics Simulation

Liu X.J., Yang J.P., Yang Y-W, Yang J.P., Yang Y-W, Data Storage Institute, SG
The thermal characterization of nano-tip and media is a fundamental issue for the reliability of thermal-assisted writing processes in the data sotrage. In this paper, nanoscale heat transfer properties in/between nano-tip and media are analyzed [...]

Nonequilibrium molecular dynamics simulation for size effects on thermal conductivity of silicon nanostructures

Liu X.J., Yang J.P., Yang Y-W, Yang J.P., Yang Y-W, Nanyang Technological University, SG
The thermal conductivity of silicon nanostructures was investigated using the Tersoff potential based Nonequilibrium molecular dynamics (NEMD) simulation approach. In such bond-order NEMD simulation model, the quality of the Tersoff potential for heat transport of [...]

Phonon Scattering in Doped Silicon by Molecular Dynamics Simulation

Yao M., Watanabe T., Phillpot S.R., Schelling P.K., Keblinski P., Cahill D.G., University of Florida, US
Molecular dynamics simulation is used to study the scattering of phonon wave packets of well–defined frequency . The simulation system is 22 unit cells in the direction normal to phonon propagation and 3000 unit cells [...]

A Molecular Dynamics Simulation of Multi-wall Platinum Nanowires

Cheng Q.H., Lee H.P., Lu C., Koh S.J., Institute of High Performance Computing, SG
This paper aims to study structural formation and mechanical properties of platinum (Pt) Nanowire (NW) using the classical molecular dynamics (MD) simulation method. A type of multi-shell Pt NWs is obtained from the simulations. These [...]

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