computational – TechConnect Briefs

Computational Studies on Mechanisms for the Organocatalytic Depolymerization of Poly(ethylene) Terephthalate

Jones G.O., Horn H.W., Wei D.S., Fukushima K., Lecuyer J.M., Coady D.J., Hedrick J.L., Rice J.E., IBM, US

Poly(ethylene) terephthalate (PET) is a widely used thermoplastic commonly found in packaging products and that constitutes a large percentage of total plastic refuse. We have examined the depolymerization of PET with alcohols and amines, a [...]

Computational Studies on Mechanisms for the Organocatalytic Depolymerization of Poly(ethylene) Terephthalate

Jones G.O., Horn H.W., Wei D.S., Fukushima K., Lecuyer J.M., Coady D.J., Hedrick J.L., Rice J.E., IBM, US

Poly(ethylene) terephthalate (PET) is a widely used thermoplastic commonly found in packaging products and that constitutes a large percentage of total plastic refuse. We have examined the depolymerization of PET with alcohols and amines, a [...]

Computational Modeling of Electromagnetically Induced Heating of Magnetic Nanoparticle Materials for Hyperthermic Cancer Treatment

Rast L., Harrison J.G., University of Alabama at Birmingham, US

We present results on the computational modeling of electromagnetically induced heating for the purpose of hyperthermic cancer treatment with magnetic nanoparticle fluids. Magnetic hyperthermia can therefore be used for direct targeting and destruction of tumors [...]

An Embedded Atom Method for Alloy Nanoparticles

Shan B., Hyun J., Wang L., Yang S., Kapur N., Nicholas J.B., Nanostellar Inc., US

We present the development and application of a high-accuracy embedded atom method (EAM) potential for the simulation of metal alloy nanoparticles. The potential was parametrized by a large set of density functional theory (DFT) calculations [...]

Web Based Distributed Computing Environment for Nanotechnology

Chen D., Raghunathan A., Mashl J., Chiu S., Parker S., Aluru N., Jakobsson E., NCSA at UIUC, US

One promising path of computational nanoscience is the integration of device design tools and computational chemistry tools to design molecular device components. In order to improve the efficiency of the design process and also let [...]