Computational Modelling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications

Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications is a guide that presents the latest advancements in molecular modeling of organic compounds using computational software,which has emerged as a powerful approach for theoretical determination of corrosion inhibition potentials.

Format: Paperback / softback
Length: 564 pages
Publication date: 01 January 2023
Publisher: Elsevier - Health Sciences Division

Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications presents a comprehensive collection of significant advancements in the field of computational modeling for the design and testing of the effectiveness of organic corrosion inhibitors. This comprehensive guide offers the latest developments in molecular modeling of organic compounds utilizing computational software, which has emerged as a powerful approach for theoretical determination of the corrosion inhibition potentials of organic compounds. The book comprehensively covers common techniques involved in theoretical studies of corrosion inhibition potentials, including density functional theory, molecular dynamics, Monte Carlo simulations, artificial neural networks, and quantitative structure-activity relationship.

The utilization of computational modeling and simulations has revolutionized the field of corrosion inhibition, enabling researchers to predict and optimize the performance of organic corrosion inhibitors. Molecular modeling techniques, such as density functional theory (DFT), molecular dynamics (MD), Monte Carlo simulations (MC), and artificial neural networks (ANN), have been instrumental in elucidating the molecular mechanisms underlying corrosion inhibition. These methods allow for the simulation of complex chemical reactions and interactions between organic compounds and metal surfaces, providing insights into the formation of protective films, the inhibition of corrosion reactions, and the optimization of inhibitor properties.

One of the key advantages of computational modeling is its ability to accelerate the design and development of corrosion inhibitors. By simulating the behavior of potential inhibitors under various conditions, researchers can identify the most promising compounds and optimize their properties for specific applications. This approach has led to the development of novel and effective corrosion inhibitors that are capable of withstanding harsh environments, such as industrial settings or marine environments.

In addition to its applications in the design of corrosion inhibitors, computational modeling has also been used to study the mechanisms of corrosion and to develop new strategies for corrosion prevention. By understanding the underlying mechanisms of corrosion, researchers can develop new materials and coatings that are more resistant to corrosion, or develop innovative cleaning and maintenance techniques that reduce the risk of corrosion.

Overall, Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications provides a comprehensive and up-to-date overview of the field of computational modeling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. By leveraging the power of molecular modeling techniques, researchers can gain a deeper understanding of the molecular mechanisms underlying corrosion inhibition and develop more effective and sustainable corrosion prevention strategies.

Dimension: 191 x 235 (mm)
ISBN-13: 9780323951616