Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials.

Do, Hainam and Besley, Nicholas A. (2014) Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials. Physical Chemistry

AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

Role of Interatomic Potentials in Simulation of Thermal Transport in Carbon Nanotubes

Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal...

Semi Empirical Calculation of Intermolecular Potentials and Transport Properties of Some Binary and Ternary Industrial Refrigerant Mixtures

In this study the intermolecular potential energies of some environment-friendly industrial HFC refrigerants were obtained through the inversion method which is based on the corresponding states principle. These potentials were later employed in calculation of transport properties (viscosity, diffusion, thermal conductivity and thermal diffusion factor) of some binary and ternary refrigerant mi...

Dynamic Characteristics of Joined Steel and Carbon Fiber-Reinforced Plastic Tubes: Experimental and Numerical Investigation

The fundamental frequencies and mode shapes of steel and carbon fiber–reinforced plastic (CFRP) cylindrical shells with steel inserts were investigated using finite element analysis and modal testing. The free-free boundary condition was tested with modal testing using the roving hammer method and verified by finite element analysis using ABAQUS. The results show good agreement between the test...