Molecular Modeling of Corrosion Processes
Editat de Christopher D Taylor, Philippe Marcusen Limba Engleză Hardback – 4 mai 2015
Observăm o lacună persistentă în literatura academică dedicată coroziunii: trecerea de la observația empirică la înțelegerea mecanismelor fundamentale la nivel atomic. Volumul Molecular Modeling of Corrosion Processes, editat de Christopher D Taylor și Philippe Marcus, vine să completeze acest gol, oferind un cadru riguros pentru utilizarea simulărilor bazate pe fizică în interpretarea datelor de laborator. Considerăm că această lucrare reprezintă un avans necesar față de metodele tradiționale, permițând profesioniștilor să anticipeze degradarea metalelor mult înainte ca aceasta să devină vizibilă prin metode de testare convenționale. Structura volumului este una tehnică și aplicativă, acoperind subiecte de o complexitate ridicată precum formarea filmelor de oxid pre-pasive, coroziunea localizată și dizolvarea metalelor. Merită menționat că autorii nu se limitează la prezentarea succeselor, ci analizează critic atât atuurile, cât și limitările setului actual de instrumente de modelare moleculară. Lucrarea completează perspectiva oferită de Modelling Aqueous Corrosion, adăugând o bază solidă de mecanică statistică și dinamică moleculară acolo unde textul lui Kenneth R. Threthewey se concentra mai mult pe curbele de polarizare și impedanța electrochimică la scară macroscopică. De asemenea, față de Corrosion Modelling with Cellular Automata, acest volum coboară la un nivel de detaliu mai fin, explorând chimia suprafețelor și descoperirea computațională de noi materiale. Prin integrarea unor metode precum simularea kinetic Monte Carlo și analiza termodinamică, editorii propun o metodologie complementară testării la scară industrială, esențială pentru inginerii care proiectează soluții împotriva fragilizării prin hidrogen sau a coroziunii fisurante.
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Specificații
ISBN-10: 1118266153
Pagini: 272
Dimensiuni: 161 x 240 x 19 mm
Greutate: 0.58 kg
Editura: Wiley
Locul publicării:Hoboken, United States
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Public țintă
Corrosion scientists and engineers, electrochemists and material scientists who use modeling to improve their processesProfessors, researchers, and students as a graduate level reference
De ce să citești această carte
Recomandăm această carte cercetătorilor și inginerilor în știința materialelor care doresc să treacă de la testarea reactivă la predicția proactivă a coroziunii. Cititorul câștigă o înțelegere profundă a instrumentelor computaționale moderne, primind un ghid practic pentru selectarea tehnicilor de modelare adecvate fiecărui fenomen chimic. Este o resursă de nivel de masterat și doctorat care fundamentează teoretic prevenirea daunelor de miliarde de dolari cauzate de degradarea metalelor.
Descriere scurtă
Corrosion of metals is a multibillion dollar per year problem. Atomistic and molecular modeling provides the opportunity to apply detailed physics-based simulations of corrosion phenomena for the interpretation of corrosion data produced in the field or in the laboratory. This approach provides an advance over traditional modeling of corrosion using empirical methods by providing a solid basis in terms of the physics and chemistry controlling the mechanisms behind the corrosion of materials. By incorporating insights from atomistic and molecular modeling into lifetime prediction models corrosion professionals can predict well in advance of visual observations or other test methods when various processes will cause a metal to corrode. Moreover, the use of molecular modeling in corrosion simulation can assist in clarifying the corrosion mechanisms, thereby providing corrosion scientists and engineers with a tool that is complementary to benchscale testing and another means for gauging the response of a material to a given set of environmental parameters that may or may not lead to failure by corrosion.
Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications applies an atomistic/molecular modeling approach to the study of the corrosion of metals. By developing physically grounded models for the fundamental processes that underlie corrosion phenomena, atomistic and molecular modeling offers opportunities for making significant improvements in predicting and preventing the harmful effects that can be caused by corrosion.
This book demonstrates how molecular modeling has the potential to yield unique and unprecedented insights into the multitude of interconnected and complex processes that comprise corrosion of metals. In any given environment, numerous competing mechanisms can lead to corrosion. These include competitive surface adsorption, electron transfer via cathodic and anodic processes, dissolution of metals and dealloying, the formation of pre-passive oxide films, localized corrosion and passivity breakdown, the adsorption of inhibitors, and hydrogen embrittlement. This book therefore explains via molecular modeling how these pathways can be individually assessed and compared to one another. The book describes both the strengths and limitations of the current molecular and atomistic modelling toolkit so that the professional interested in using these techniques can determine whether or not a given tool is appropriate for simulating the corrosion phenomenon at hand. The book also can serve as a reference for researchers seeking to build new research programs that will extend the current molecular modelling toolkit into exciting new directions.
Molecular Modeling of Corrosion Processes features:
Recent examples of applications of molecular modeling to corrosion phenomena throughout the text
An introduction to mechanisms and models in corrosion science and engineering
Methods such as kinetic Monte Carlo simulation, thermodynamic analysis, simulation of adsorption phenomena, statistical mechanics, and conventional transition state theory
Presents current challenges and likely developments in this field for the future
Various recent examples of applications of molecular modeling to corrosion phenomena are provided throughout the text. Some of these applications include the molecular dynamics of interfaces, dissolution mechanisms and dealloying, interrogating surface chemistry, properties of passive films, localized corrosion, the metal/metal‐oxide interface, hydrogen embrittlement, stress corrosion cracking, the modeling of corrosion inhibitors, and computational materials discovery.
Christopher Taylor Ph.D. is a Senior Researcher in the Research and Innovation Group at DNV GL, and an Associate Research Professor in the Fontana Corrosion Center of The Ohio State University. He is a winner of the Morris Cohen Award given by the Electrochemical Society Corrosion Division. He received his Ph.D. in engineering physics from the University of Virginia.
Philippe Marcus is Director of Research at CNRS (Centre National de la Recherche Scientifique) and Head of the Reseach Group of Physical Chemistry of Surfaces at Ecole Nationale Supérieure de Chimie de Paris, France. He is Past President of the European Federation of Corrosion, Fellow of the Electrochemical Society and the International Society of Electrochemistry. He received several international Awards, including the Uhlig Award from the Electrochemical Society Corrosion Division, the Whitney Award from NACE, and the U. R. Evans Award from the Institute of Corrosion.