MD simulation – TechConnect Briefs

Modeling of polypeptide- and polymer-conjugated nanoparticles for drug delivery application

Lee H.K., Dankook University, KR

Nanoparticles such as liposomes, dendrimers, and carbon nanotubes have many potential biomedical applications as antitumor therapeutics and drug delivery. These applications require the interaction of those with cell membranes, thus interactions of nanoparticles, polymers, and [...]

Role of interlayer interaction in the mechanical properties of a multi- walled carbon nanotube and a single-walled carbon nanotube bundle

Talukdar K., Mitra A.K., National Institute of Technology, Durgapur, IN

Molecular dynamics simulation is performed on a SWCNT bundle made up of four (5, 5) SWCNTs and on an armchair MWCNT taking Brenner’s 2nd generation reactive empirical bond order potential. The interlayer interaction in the [...]

Effect of Position and Orientation of Stone-Wales Defects on the Fracture Behavior of a Zigzag Single-Walled Carbon Nanotube

Talukdar K., Mitra A.K., NIT Durgapur India, IN

A (10, 0) SWCNT of length 42.59 Å and aspect ratio 10.9 is studied by Molecular Dynamics (MD) simulation both in perfect condition and also with one, two, three or four SW defects introduced into [...]

Concentration Tuned Interactions and Structures in One Gradient AC Electric Field

Qiu Z., Tada S., Shen Y., City University of New York, US

External field-controlled particle structure growth is an active area in micron- or nano- material assembly. We will present preliminary experimental results about how to use particle concentration to tune interactions and structures in one gradient [...]

External Field Induced Non-Uniform Growth of Micron Composite Materials in Insulating Liquid: Experimental and Simulating

Tada S., Shen Y., Qiu Z.Y., The City College of New York, US

Numerical simulation is performed of motion and cluster formation of particles in a flowing suspension of particles in corn oil through a 60x120x3.0mm chamber with a spatially periodical electrode array. The chamber is rotated to [...]

Keywords: MD simulation

Modeling of polypeptide- and polymer-conjugated nanoparticles for drug delivery application

Role of interlayer interaction in the mechanical properties of a multi- walled carbon nanotube and a single-walled carbon nanotube bundle

Effect of Position and Orientation of Stone-Wales Defects on the Fracture Behavior of a Zigzag Single-Walled Carbon Nanotube

Concentration Tuned Interactions and Structures in One Gradient AC Electric Field

External Field Induced Non-Uniform Growth of Micron Composite Materials in Insulating Liquid: Experimental and Simulating

Size Effect on Nano-Droplet Spreading on Solid Surface

Molecular Dynamics Simulations of Nano-Droplet Wetting on a Solid Surface

Atomic Scale Understanding of Intermixing Behavior of Thin Metal Multilayer