Section 2 Theoretical Studies

канд, ф.-м. наук. Минск: ФТИ АН БССР.

[33] Антонов СА и д. Дуговая эрозия катодов, содержащих включения эмиссионноактивной фазы. ЖТФ. 1982;

[34] Булат ВЕ, Эстерлив МХ. Очистка металлических изделий от окалины, окисной плёнки и загрязнений электродуговым разрядом в вакууме.

1973. p. 23

Corrosion Inhibitors

52(52):266-270

118

ФХОМ. 1987;(3):49-53

Chapter 7

Simulation

Yuanhua Lin

1. Introduction

121

Abstract

Investigation of Corrosion

and Molecular Dynamics

Inhibitors Adsorption on Metals

Using Density Functional Theory

Ambrish Singh, Kashif R. Ansari, Mumtaz A. Quraishi and

The use of computational chemistry as a tool in the design and development of

Corrosion of active metals such as iron (Fe), copper (Cu) and Aluminum (Al) can be reduced by modifying their surface using organic/polymeric corrosion inhibitors. The inhibitor molecules adsorbed onto the metal surface and form a protective barrier against corrosion [1]. The corrosion protection ability of inhibitors depends upon the extent of interaction between inhibitor molecules and metal surface [2]. The basics mechanism through which adsorbed inhibitor molecules alter the corrosion process consists of either changing the cathodic and anodic corrosion reactions or

Perusal of the literature clearly reveals that huge number of publication exits where experimental works have been carried out to understand the corrosion inhibition process, however use of theoretical studies including density functional

organic corrosion inhibitors has been greatly enhanced by the development of density functional theory (DFT) and Molecular dynamic simulation (MD). Experimentally corrosion inhibitor development requires lots of money and time. Thus, in the era of hardware and software development, corrosion scientist can select a potential inhibitor on the basis of theoretical analysis of molecular properties of inhibitor molecules, which have reduced the cost. DFT and MD are capable to accurately predict the inhibition characteristics of inhibitor molecules using molecular/electronic properties and reactivity indices. The purpose of this book chapter is to summarize some important features related to DFT and MD, giving a brief background to the selected DFT/MD-based chemical reactivity concepts, calculations and their applications to organic corrosion inhibitor design. The impact of this

book chapter is to illustrate the enormous power of DFT and MD.

physically blocking the active sites present on metal surface or by [3].

Keywords: corrosion, DFT, MD, inhibitor
