Computational Modelling and Simulations for Designing of Corrosion Inhibitors

- Fundamentals and Realistic Applications

Forfatter: info mangler
Bog
  • Format
  • Bog, paperback
  • Engelsk

Beskrivelse

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

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  • Vægt450 g
  • coffee cup img
    10 cm
    book img
    19,1 cm
    23,5 cm

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    Metals Toxicity Steel Adsorption Corrosion Quantum chemistry Inhibitors Heterocyclic compounds Physical chemistry Ionic Liquids Extracts Carbohydrate Molecular simulation DFT Pharmaceutical drugs Mechanism Molecular modeling Computational modeling Corrosion inhibitor Ferroelectrics Molecular dynamics simulation Materials Chemistry Experimental techniques Computational models ORGANIC REACTION Monte Carlo Simulations Corrosion inhibitors Industrial Metals Modeling tools Electrochemical QSAR Quantum Nonlinear Natural Polymers Metallic materials Solvent Heteroatoms Pitting corrosion Phosphorous Aromatic Compound Organic inhibitors Acidic environment Acidic media ANN (artificial neural network) Biochemistry methods Chitosan oligosaccharide derivatives Computational aspects of DFT Computational molecular modeling Electrochemical principles of corrosion inhibition Carbohydrate derivatives EIS techniques Cathodic Inhibitors CO2 inhibition Corrosion Inhibition Current trends and challenges DFT model Inhibitor adsorption Inhibitor mechanism MD and MC simulations MD and MC simulation: computational analysis Metal surface Functional group Md simulation Natural inhibitor Molecular mechanics calculation Organic corrosion inhibitor Oxazole-based corrosion inhibitors Green inhibitor Radial Distribution Function Inorganic inhibitors QSAR (quantitative structure and activity relationship) Heterocyclic corrosion inhibitors Inhibition Efficiency Iron surface Organic Corrosion Inhibitors Mixed-type inhibitors Molecular dynamics and Monte Carlo simulations Mechanism of corrosion inhibitors

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