Modeling Corrosion, Atom by Atom

corrosion_atom_by_atomAn article by Christopher D. Taylor in the latest issue of Interface.

In the late 20th century, computer programs emerged that could solve the fundamental quantum mechanical equations that control the interactions of atoms that give rise to bonding. These tools, first applied to molecules and bulk solid materials, then began to be applied to surfaces and, in the early 21st century, to electrochemical environments. Commercial and open-source programs are now readily available and can be used on both desktop and high-performance computing platforms to solve for the electronic structure of a given configuration of atomic centers (nuclei) and, in so doing, provide the basis for determining a whole host of properties, including electronic and vibrational spectra, electrical moments such as the system dipole, and, most importantly, the energy and forces on the atoms. Other derived properties include the extent to which each atom is charged and bond-orders, although to compute these latter properties one of a variety of methods for dividing up and quantifying the electron density associated with each atom must be selected.

The physics behind these codes is complex, and, challengingly, has no rigorous analytical solution that can be obtained within a finite allotment of time. Thus, the computer programs themselves take advantage of approximations that allow for a feasible solution but, at the same time, constrain the accuracy of the result. Nonetheless, solutions can usually be reliably obtained for model systems representing materials, interfaces, or molecules that do not exceed thousands, and, more realistically, hundreds of atoms. Given that system sizes of hundreds or thousands of atoms amount to no more than the smallest nanoparticle of a substance, the question arises: What can atomistic simulations teach us about corrosion?

Read the rest.

Everybody Writes, Nobody Reads

May it be then a reward to all the Interface authors to know that there is a crowd of people who read their work.

May it be then a reward to all the Interface authors to know that there is a crowd of people who read their work.

An article by Interface Co-Editor Petr Vanysek in the latest issue of the publication.

I am happy to report that people read Interface magazine. Just the other day I received a long letter commenting on the usefulness of the topical articles, this one specifically detailing the issue dealing with ionic liquids. The message of the letter was that the reviews in Interface are just as useful as the summary articles in peer-reviewed publications. Another reader, reacting to the side remark I made in my recent editorial about opening a dog kennel, wanted to unload his German shepherds on me. Yet another letter mentioned the Classics column and how nice it was to read recollections about scientists, written by other scientists and colleagues.

Interface does not have an officially gauged impact factor and we do not have a good measure of how well and thoroughly this magazine is read. Still, we like to hear that it is a useful medium for the members, the advertisers, and anybody else who may follow what shows up in our quarterly.


interface_blogIf your organization is conducting research and development in photovoltaics, consider sharing your products and services with ECS scientists and engineers. Interface, the quarterly magazine of ECS, is currently accepting advertisements and classified ads for the spring 2015 issue.

The deadline for all advertisements is February 1st.

Interested organizations should contact Becca Jensen Compton, Development Manager at

corrosion_blog_interfaceAn article by Kenji Amaya, Naoki Yoneya, and Yuki Onishi published in the latest issue of Interface.

Protecting structures from corrosion is one of the most important challenges in engineering. Cathodic protection using sacrificial anodes or impressing current from electrodes is applied to many marine structures. Prediction of the corrosion rates of structures and the design of cathodic protection systems have been traditionally based on past experience with a limited number of empirical formulae.

Recently, application of numerical methods such as the boundary element method (BEM) or finite element method (FEM) to corrosion problems has been studied intensively, and these methods have become powerful tools in the study of corrosion problems.

With the progress in numerical simulations, “Inverse Problems” have received a great deal of attention. The “Inverse Problem” is a research methodology pertaining to identifying unknown information from external or indirect observation utilizing a model of the system.

Read the rest.

computer_simulation2An article by N.J. Laycock, D.P. Krouse, S.C. Hendy, and D.E. Williams published in the latest issue of Interface.

Stainless steels and other corrosion resistant alloys are generally protected from the environment by ultra-thin layers of surface oxides, also called passive films. Unfortunately, these films are not perfect and their Achilles’ heel is a propensity to catastrophic local breakdown, which leads to rapid corrosion of the metallic substructure. Aside from the safety and environmental hazards associated with these events, the economic impact is enormous.

In the oil and gas and petrochemical industries, it is of course usually possible to select from experience a corrosion-resistant alloy that will perform acceptably in a given service environment. This knowledge is to a large extent captured in industry or company-specific standards, such as Norsok M1.

However, these selections are typically very conservative because the limits tend to be driven by particular incidents or test results, rather than by fundamental understanding. Decision-making can be very challenging, especially in today’s mega-facilities, where the cost of production downtime is often staggeringly large. Thus significant practical benefits could be gained from reliable quantitative models for pitting corrosion of stainless steels. There have been several attempts to develop purely stochastic models of pitting corrosion.

Read the rest.

4 Useful Electrochemistry Websites

Websites of Note

Websites of Note are gathered by Zoltan Nagy.

This is the latest Websites of Note, a regular feature in the ECS magazine Interface researched by Zoltan Nagy, a semi-retired electrochemist.

Corrosion Electrochemistry and Kinetics – P.R. Roberge, McGraw-Hill Professional
Two very detailed introductory websites of corrosion and its connection and measurements by electrochemistry. Find the second site here.

Cathodic Protection – Deepwater Corrosion Services
A series of a large number of papers dealing with all aspects of cathodic protection, theory, and applications.

Kinetics of Aqueous Corrosion – Dept. of Materials Science and Metallurgy, (U. of Cambridge)
A very good series of teaching material about corrosion and its connection to electrochemistry with practical applications.

Anodic Protection: Its Operation and Applications – J.I. Munro and W.W. Shim, Corrosion Services Co. Ltd
Detailed theory and applications of anodic protection, which somehow nowadays does not seem very practical, though it made big news about fifty years ago.

Dr. Nagy welcomes suggestions for entries; send them to

P.S. If you haven’t checked out Dr. Nagy’s Electrochemistry Knowledge Base, make sure to head over to the site to see the huge wealth of electrochemical resources that he has curated.

Free the Engineering!

Vijay Ramani

Co-editor of Interface, Vijay Ramani, talks about open access publishing in this letter from the editor.

The following is an article from the latest issue of Interface by co-editor Vijay Ramani.

Late last year, I accepted the invitation to become co-editor of Interface safe in the knowledge that I would not actually be called upon to do anything for the foreseeable future.* Thanks to the outstanding ECS staff and conscientious guest editors and authors, this happy state of affairs has persisted until now. But just as “even the weariest river winds somewhere safe to sea,” so it is that the inevitable passage of time has brought upon a situation wherein actual effort is required on my part, viz. this editorial. The increasingly plaintive entreaties from our admirably patient Director of Publications seeking the contents of this column can no longer, in good conscience, be ignored or fobbed off with feeble excuses.

Read the rest.

4 Useful Electrochemistry Websites

Websites of Note

Websites of Note are gathered by Zoltan Nagy.

This is the latest Websites of Note, a regular feature in the ECS magazine Interface researched by Zoltan Nagy, a semi-retired electrochemist.

Lecture Notes in Electrochemistry/Electrochemical Engineering – M. Bazant, MIT
Detailed course material from MIT, including: equivalent circuit models, thermodynamics, reaction kinetics, transport phenomena, electrostatics, electrokinetics, porous media, and phase transformations.

Electroforming — a Unique Metal Fabrication Process – R. Parkinson, Nickel Development Institute
Electroforming plays an important role in our daily lives. We have contact with its results many times each day and it greatly enhances our lifestyle in a variety of ways. In addition, it is an extremely versatile process. For instance, it is used to produce micro components for the medical and electronics industries and huge components for the aircraft and aerospace industries. For many applications it has become indispensable.

Electrochemical Machining of Metal Plates – J.F. Cooper and M.C. Evans, Lawrence Livermore National Laboratory
Technical basis of electrochemical machining. Experimental basis of electrochemical machining. Theoretical basis of current distribution. Experimental tests and results (stationary cathode, advancing cathode, rotating cathode). Interpretations of results. Implementation of the process.

Electropolishing of Stainless Steels – Kosmač, Euro Inox
Electropolishing is a chemical surface finishing technique, by which metal is electrolytically removed, ion by ion, from the surface of a metal object. The primary objective is to minimize microroughness, thus dramatically reducing the risk of dirt or product residues adhering and improving the cleanability of surfaces. Electropolishing is also used for deburring, brightening, and passivating. The process exposes an undisturbed, metallurgically clean surface, eliminating thermal stress and surface roughening, and improving the corrosion resistance.

Dr. Nagy welcomes suggestions for entries; send them to

Ernest B. Yeager

Professor Yeager was a keen advocate for the importance of the electrochemical sciences and technologies.

An article by Chung Chiun Liu and Robert F. Savinell in the latest issue of Interface.

Ernest B. Yeager of Case Western Reserve University (CWRU) Cleveland, Ohio, USA single-handedly established an electrochemical science and technology powerhouse at CWRU. Professor Yeager, the Frank Hovorka Professor Emeritus of Chemistry at CWRU, dedicated 50 years of his professional life to two things: advancing the field of electrochemical science and mentoring and advising students. One must also appreciate that Professor Yeager was an excellent and accomplished pianist, as well as a devout church citizen.

In 1976, Professor Yeager established the Case Center of Electrochemical Studies at CWRU focusing on the advancement of knowledge of electrochemical sciences. Students, post-doctoral fellows and visiting scientists around the world came through the Center and learned and acquired knowledge and skills on various aspects of electrochemical sciences and technologies. In recognition of his immense effort and devotion to electrochemical sciences, the Board of Trustees of CWRU designated the Case Center of Electrochemical Sciences as the Ernest B. Yeager Center for Electrochemical Sciences on August 17, 1994, and the Center is now known as the Yeager Center for Electrochemical Sciences.

Read the rest.

The Birthplace of Electrochemistry

Volta Medal

Modern electrochemistry can be traced back over 200 years to the 18th century and the work of Alessandro Volta and his experiments with the electric pile.

The following is an article from the latest issue of Interface by ECS Executive Director, Roque J. Calvo.

The 17th International Meeting on Lithium Batteries (IMLB)* was held this past June in the beautiful and historic setting at Villa Erba along the shores of Lake Como, Italy. This international meeting has become an exceptional gathering where the world’s top battery research scientists present their work on electrochemical conversion and storage. The application of their research now powers our essential wireless devices so that they run longer, cleaner, and more efficiently. But the splendor of the location was not the only reason that IMLB was so exceptional this year; the meeting venue reconnected attendees to their roots. Lake Como is the birthplace of Alessandro Volta, the inventor of the first battery, which he called the electric pile, and the place where the science of electrochemistry began.

Modern electrochemistry can be traced back over 200 years to the 18th century and the work of Alessandro Volta and his experiments with the electric pile. While Volta hailed from Lake Como and was a trained physicist, many consider him to be the first great electrochemist. As a result of his vast scientific influence, the ECS Europe Section named an award after him and every two years they recognize a scientist with the prestigious Volta Medal (see photo). The medal depicts his electric pile, the first notable electrochemical storage device.

Read the rest.

  • Page 3 of 3