Read e-book online Molecular Modeling of Corrosion Processes: Scientific PDF

By Christopher D. Taylor, Philippe Marcus

Presents possibilities for making major advancements in fighting destructive results that may be because of corrosion

  • Describes techniques of molecular modeling within the context of fabrics corrosion
  • Includes contemporary examples of purposes of molecular modeling to corrosion phenomena through the text
  • Details how molecular modeling can provide insights into the multitude of interconnected and complicated tactics that include the corrosion of metals
  • Covered purposes comprise diffusion and electron move at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating floor chemistry, and homes of passive films
  • Presents present demanding situations and sure advancements during this box for the future

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Additional resources for Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications

Example text

In addition to providing a microscopic tool for observing the outcomes of physicochemical processes in extraordinary detail, molecular dynamics simulations can, in principle, provide a valuable technique for obtaining thermodynamic variables and rate constants via integration over selected portions of the molecular dynamics trajectory. Several techniques have been recently employed that allow this kind of analysis, even with the present limitations regarding length and timescales, such as time-accelerated molecular dynamics [228, 229].

Montalenti and T. C. Germann, Annu. Rev. Mater. Res. 32, 321–346 (2002). D. Perez, B. P. Uberuaga, Y. Shim, J. G. Amar and A. F. Voter, in Annual Reviews in Computational Chemistry. Edited by R. A. Wheeler (Elsevier, The Netherlands, 2009), Vol. 5. M. E. J. Newman and G. T. Barkema, Monte Carlo Methods in Statistical Physics. (Oxford University Press, Oxford, UK, 1999). M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids. (Oxford University Press, Oxford, UK, 1987). A. F. Voter, Radiation Effects in Solids.

A. Shimbarevich and K. L. Tseitlin, Prot. Met. 15, 455–457 (1979). 25. (a) V. A. Shimbarevich and K. L. Tseitlin, Prot. Met. 17, 144–148 (1981). -H. Strehblow, Werkst. Korros. 35, 437–448 (1984). -H. Strehblow and P. Marcus, Mechanisms of Pitting Corrosion in Corrosion Mechanisms in Theory and Practice. Edited by P. Marcus (CRC Press, 2012), pp. 349–417. 26. A. S. Couper and J. W. Gorman, Corrosion/70, 67 (1970). 27. A. L. Cummings, F. C. Veatch and A. E. Keller, Mater. Perform. 37, 42–48 (1998).

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