Modeling Corrosion, Atom by Atom

摘要

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.1 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.