scholarly journals Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Ambrish Singh ◽  
Kashif R. Ansari ◽  
Mumtaz A. Quraishi ◽  
Yuanhua Lin
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Functional Theory

scholarly journals Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Şaban Erdoğan ◽  
Burak Tüzün
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Homo Energy ◽  
Energy Value ◽  
Prevention Studies

Many experts working in the field of corrosion work in laboratories experimentally with long-term procedures and high costs by making changes in the structures of new corrosion inhibitors or existing inhibitors. Advances in computational chemistry and computer software in recent years combine corrosion prevention studies with theoretical chemistry, enabling fast, cheap and highly accurate research. Researchers working in this field can now predict the electronic, molecular and adsorption properties of anti-corrosion molecules at the molecular level with density functional theory (DFT) and Molecular Dynamics Simulation. This section includes: introduction, corrosion mechanisms, introduction to corrosion inhibitors, density functional theory (DFT) and corrosion applications, Molecular Dynamics Simulation, DFT and Molecular Dynamics Simulation applications of the effectiveness of the selected corrosion inhibitor and results. The theoretical data obtained by both the DFT approach and the molecular dynamics simulation approach showed that the corrosion inhibition efficiency order against iron corrosion for the studied Schiff bases and derivatives can be presented as: DBAMTT> SAMTT> AMTT. HOMO energy value of DBAMTT has −8,18144, HOMO energy value of SAMTT has −8,09001, and AMTT has −8,01518 in HF/6–31++G** basis set.

Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

2005 ◽  
Vol 38 (20) ◽  
pp. 8562-8573 ◽  
Author(s):  
Shyamal K. Nath ◽  
Amalie L. Frischknecht ◽  
John G. Curro ◽  
John D. McCoy
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Silica Surfaces

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

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