Corrosion Inhibitors—Correlation between Electronic Structure and Efficiency

Correlation between electronic and corrosion properties of the passive oxide film on nitinol.

The oxide film (TiO(2)) was formed on Nitinol potentiostatically in an acetic acid solution. Deep understanding of electronic properties of this film is needed to predict long-term corrosion properties of Nitinol implant material in simulated body fluid conditions. The capacitance measurements were performed under depletion conditions to study electronic (semiconducting) properties. The space c...

Working Paper Efficiency and Net.work Structure Efficiency and Netv;ork Structure Efficiency and Network Structure

An Iridatropylium Cation: Investigation of Electronic Structure

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Exploring the High-efficiency Clash Detection between Architecture and Structure

Building Information Modeling (BIM) has recently attained widespread attention in the AEC/FM (Architectural, Engineering and Construction/ Facilities Management) industry. However, the adoption of BIM is under expectation. Clash detection is critical for adopting BIM, because it is the main part to use for calculating for ROI (return of investment). At the same time, efficiency problem arises i...

Correlation of Electronic Structure of Some Nitrogen Sulfur Derivatives with Corrosion Inhibition Performance

In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EH...