Discovery of Novel Molecules for Corrosion Protection Using Computational Chemistry

The cost of corrosion in many countries ranges from approximately 1 to 5 percent of Gross National Product (GDP). In a widely-cited study (NACE Corrosion Costs Study) by the National Association of Corrosion Engineers, NACE, the direct cost of corrosion in the U.S. was estimated to equal $276 Billion in 1998, approximately 3.1 % of GDP. A significant milestone in the effect of corrosion on the U.S. economy occurred in 2012 when the total cost of corrosion in the US exceeded $1 trillion annually for the first time. The annual cost of corrosion worldwide was estimated at $ 2.2 Trillion in 2010, which is about 3 % of the world’s gross domestic product (GDP) of $ 73.33 Trillion. There has been growing interest in the use of organic molecules to protect metals and alloys against corrosion in aqueous corrosive environments because of their environmentally friendly profiles. Despite many research effort carried out to identify these molecules, the choice of an appropriate molecule for a particular system is limited by the specificity of the molecule and the large variety of aggressive corrosive media. There is thus, an urgent need to develop novel molecules otherwise called ‘corrosion inhibitors’ in an efficient and cost-effective manner for use in a number of corrosion systems for domestic and industrial applications. Current experimental approaches to assess and select inhibitors are expensive and labor-intensive, which represents an impediment to progress. Recently, a new computer- led approach in characterizing corrosion inhibitor performance has been introduced. This approach involves the use of computational chemistry methods, such as density functional theory (DFT) and molecular dynamics (MD) simulations to set up a QSAR, revealing hitherto unrecognized connections between structure and properties which is essential for the discovery, design and development of novel corrosion inhibitor. The present Research Topic welcomes original research, short communications and review papers aimed at using computational chemistry as a modern tool in the discovery of the “next generation” of novel molecules for the protection of metals and alloys of engineering importance.