Transport: Scaling and Corrosion

The buildup of materials such as hydrates inside pipelines can cause scaling that blocks a pipe as well as corrosion which can actually cause failures of the pipeline, releasing petroleum products into the environment. Either scenario is expensive, causing downtime in addition to the cost of remedying the problem. Various inhibitors retard the growth of materials in the pipeline and are used to prevent buildup. Molecular modeling can help in elucidating the mechanism of crystal growth and inhibition, as well as in designing improved inhibitors for specific materials. Tools such as Accelrys' Materials Studio modeling and simulation software, as well as the Accelrys Contract Research & Scientific Consulting Services, can help customers address these types of issues within their specific environments.

Related Software and Services:

• Materials Studio DMol³ - density functional theory (DFT) quantum mechanical code to simulate chemical processes and predict properties
• Materials Studio CASTEP - density functional theory (DFT) quantum mechanical code to simulate the properties of solids, interfaces, and surfaces
• Materials Studio GULP - range of materials forcefields for predicting structural, electronic, and materials properties and for modeling dynamic processes
• Contract Research & Scientific Consulting Services - can assist you with addressing challenges in scaling and corrosion

Bibliography - Transport: Scaling and Corrosion

1. “Computational simulations of the molecular structure and corrosion properties of amidoethyl, aminoethyl and hydroxyethyl imidazolines inhibitors,” Luz Marıa Rodrıguez-Valdez, W. Villamisar, M. Casales, J.G. Gonzalez-Rodriguez, Alberto Martınez-Villafañ, L. Martinez, and Daniel Glossman-Mitnik, Corrosion Science 2006, 48, 4053–4064.
2. “Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces,” Franca Jones, William R. Richmond, and Andrew L. Rohl, J. Phys. Chem. B 2006, 110, 7414-7424
3. “Chromic acid evaporation upon exposure of Cr2O3(s) to H2O(g) and O2 (g) – mechanism from first principles,” Itai Panas, Jan-Erik Svensson, Henrik Asteman, Tobias J.R. Johnson, and Lars-Gunnar Johansson, Chem. Phys. Lett. 2004, 383, 549-554
4. “A computational study of the effect of doping divalent cations in barite,” Fazrie A. Wahid, Gillian B. Thomson, Gordon M. Graham and Robert A. Jackson, J. Mater. Chem., 2002, 12, 3799–3802.