molecular dynamics – Page 3 – TechConnect Briefs

Change of the Electronic Conductivity of CNTs and Graphene Sheets Caused by a Three-dimensional Strain Field

Ohnishi M., Suzuki K., Miura H., Tohoku University, JP

Since the electronic structure of deformed carbon nanotubes (CNTs) varies widely depending on their chirality and deformation mode, CNTs have the potential to be high-quality strain sensors. The authors revealed the possibility of the high [...]

Tailoring Molecular Devices for its Electronic Properties

Lamba V., Engles D., Pati S.K., Haryana College of Technology & Management, Kaithal, IN

In present work we studied Conduction properties of nanoscale contacts DFT/NEGF approach. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the [...]

Prediction of Thermal Conductivity of Liquid Methane/Ethane-Cu Nanofluids via Molecular Dynamics Simulations

Babaei H., Khodadadi J.M., Auburn University, US

The improvement of thermal conductivity by suspending nanoparticles in two hydrocarbon-based nanofluids is investigated by means of molecular dynamics simulations. Base fluids are methane and ethane and nanoparticles are pure copper. Two temperatures for which [...]

Simulating the Fast Transport of Water Through Carbon Nanotubes

Nicholls W.D., Borg M.K., Reese J.M., University of Strathclyde, UK

This paper presents our simulation results of pressure-driven water flow through a single (7,7) CNT 2.5nm in length as part of an investigation of the reasons for such high flow rates. A pressure gradient is [...]

Brittle Ductile Transition in Carbon Nanotube Bundles

Cornwell C.F., Allen J.B., Marsh C., Carlson T., Stynoski P., Newcomb B., Masters B., Ebeling R., Welch C.R., U.S. Army Engineer Research and Development Center, US

Carbon nanotubes (CNTs) attract considerable interest because of their extremely high stiffness, strength, and electrical and thermal conductivity. While the strength and stiffness of CNTs can be extremely high, bundles composed of aligned CNTs are [...]

Tearing Graphene

Moura M.J.B., Marder M., University of Texas at Austin, US

Experiments on free standing graphene can expose the graphene sheets to out-of-plane forces. An example of that is the back-gate voltage experimental setup. Here we show that out-of-plane forces can cause free standing graphene to [...]

3D Molecular Theory of Solvation Coupled with MD for Nanomedical Sciences

Kovalenko A., National Institute for Nanotechnology, CA

We have coupled the statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) with molecular dynamics (MD) simulation in the Amber molecular dynamics package to contract solvent degrees of freedom. This included a number of accelerating schemes [...]

Hybrid molecular dynamics and Navier-Stokes method in complex nanoflow geometries

Borg M.K., Nicholls W., Reese J.M., University of Strathclyde, UK

We present a new hybrid method which applies molecular dynamics (MD) in regions of a computatational domain where nano-scale phenomena occurs, and couple it with a Navier-Stokes continuum formulation where applicable. We employ a domain [...]

A Molecular Dynamics Modeling on Cantilevered Triple-Walled Carbon Nanotube Resonators

Lee J-H., Kwon O-K., Kang J-W, Hwang H-J., Sangmyung University, KR

We introduce intertube interactions of cantilevered (3,3)(8,8)(13,13) triple-walled carbon nanotube resonators via classical molecular dynamics simulations. The fundamental frequencies of TWCNT resonators were less than those of single- and double-walled carbon nanotubes of a given [...]

MD boundary conditions for pressure gradient flows: nano-mixing, and nano-droplet deformation in extensional flows

Borg M.K., Nicholls W., Reese J.M., University of Strathclyde, UK

We develop new non-periodic boundary conditions in molecular dynamics (MD) simulations, applied to inlets and outlets of nanochannel flow problems. We demonstrate Poiseuille-type flow simulations for two applications in relatively complex geometries: a mixing channel [...]