Potential Energy Surfaces and Dynamics of High Energy Species 6 . AUTHOR ( S )

Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics

Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs at a very high rate. Moleculardynamics techniques and LAMMPS code with Rea...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...

Identification of RNA-binding sites in artemin based on docking energy landscapes and molecular dynamics simulation

There are questions concerning the functions of artemin, an abundant stress protein found in Artemiaduring embryo development. It has been reported that artemin binds RNA at high temperatures in vitro, suggesting an RNA protective role. In this study, we investigated the possibility of the presence of RNA-bindingsites and their structural properties in artemin, using docking energy ...

Estimating and modeling monthly mean daily global solar radiation on horizontal surfaces using artificial neural networks

In this study, an artificial neural network based model for prediction of solar energy potential in Kerman province in Iran has been developed. Meteorological data of 12 cities for period of 17 years (1997–2013) and solar radiation for five cities around and inside Kerman province from the Iranian Meteorological Office data center were used for the training and testing the network. Meteorologic...

Simulation of Fabrication toward High Quality Thin Films for Robotic Applications by Ionized Cluster Beam Deposition

The most commonly used method for the production of thin films is based on deposition of atoms or molecules onto a solid surface. One of the suitable method is to produce high quality metallic, semiconductor and organic thin film is Ionized cluster beam deposition (ICBD), which are used in electronic, robotic, optical, optoelectronic devices. Many important factors such as cluster size, cluster...