Informatics, Modeling & Simulation

Papers:

Effect of UV radiation for thermal stability and decomposition products of ADVN

Tsai Y-T, Shu C-M., National Yunlin University of Science and Technology, TW

2,2’-Azobis(2,4-dimethyl)valeronitrile (ADVN), an azo compound, is widely used as free initiator for polymer industry due to its specific chemical structure, N-N bond, which can supply abundant free radical and high energy to promote cross-linking and [...]

AFM-Based Fabrication of a Nanofluidic Device for Medical Applications

Promyoo R., El-Mounayri H., Karingula V.K., Varahramyan K., Indiana University Purdue University Indianapolis, US

Recent developments in science and engineering have advanced the atomic manufacturing of nanoscale structures, allowing for improved high-performance technologies. Among them, AFM-based nanomachining is considered a potential manufacturing tool for operations including machining, patterning, and [...]

Study of the photocatalytic oxidation mechanism of 1,3-dihydroxyanthraquinone using DFT methodology

Cortés-Romero C.M., Cuán A., Solís H., Universidad Autónoma de Querétaro, MX

Chemical degradation of organic pollutants present not only in water but also in air and earth, has become the target of industrial and academic groups due to the negative impact that they have to the [...]

Quantum-Confinement Effects on Oscillator Strength in ZnO Quantum Dots

Tit N., UAE University, AE

We present a theoretical investigation of the quantum confinement effects (QC) on the electronic and optical properties of ZnO quantum dots (QDs) embedded in MgO matrix. The latter material acts a huge barrier for both [...]

Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics

Liu S.-H., Saidi W.A., Zhou Y., Fichthorn K.A., The Pennsylvania State University, US

We use dispersion-corrected density-functional theory (DFT) and classical molecular-dynamics (MD) to resolve the role of polyvinylpyrrolidone (PVP), a widely used structure-directing agent, in the shape-selective synthesis of {111}-faceted Au nanostructures. First by DFT, we consider [...]

Structure and the interactions in the crystal structure of cellulose III-I calculated by using ab initio molecular dynamics simulation

Ueda K., Ishikawa T., Miyamoto H., Hayakawa D., Yokohama National University, JP

The structure and the interactions existing in the crystal of cellulose IIII was evaluated by using the computational chemical approach. Cellulose is one of the most abundant renewable resources and the application of it to [...]

Computational Design of Inhibited Primers

Cole I.S., Sapper E., Chu C., Breedon M., Chen F., CSIRO, AU

This paper reports on the development of computational design of inhibited primers. It is based on a platform that links models from the molecular scale to the engineered object scale ( airplanes). The platform stores [...]

NanoSAR: Linking the structure of engineered nanomaterials with their toxicity

Oksel C., Ma C.Y., Wang X.Z., University of Leeds, UK

As the production and use of engineered nanomaterials (ENMs) are increasing, we are approaching the point at which it is impossible to individually assess the toxicity of a vast number of ENMs. Considering the large [...]

Model Study for Thermal Deformation and Creep Behavior of Polymers Considering Moisture Diffusion

An T.G., Lim Y., Kim N., Sogang University, KR

ABS(Acrylonitrile-Butadiene-Styrene) polymer is viscoelastic materials which are subject to permanent deformation when exposed to certain temperatures and humidity levels for long periods of time. In this paper, this phenomenon was defined as a creep phenomenon [...]

Journal: TechConnect Briefs
Volume: 1, Advanced Materials: TechConnect Briefs 2015
Published: June 14, 2015
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4987-4727-1