Improving Coating & Resins

Coatings are complex formulations of materials consisting of multiple ingredients. Often, coatings are based around polymer solutions in order to provide strength and flexibility to the coating. In general, coatings provide protection from corrosion, scratching, UV, and aging. Adhesives must provide strong bonding of components while maintaining light weight. Accelrys solutions enable you to understand and control polymer structure, properties, and processes.

Physisorption of Coatings

Coatings must adhere well to surfaces to last throughout the lifetime of a product. Accelrys solutions can help you predict the active surfaces of new structures, as well as how molecules will chemically or physically bind with the surfaces.

Related Software and Services:

• Materials Studio Morphology - prediction of crystal morphology from the atomic structure of a crystal
• Materials Studio DMol³ - density functional theory (DFT) quantum mechanical code to simulate chemical processes and predict properties
• Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
• Contract Research & Scientific Consulting Services - provide experts to help you achieve success in designing better coatings

Related Case Study:

Combined IR/Thermodynamic Study of the Adhesion between Maleic Acid and an Aluminum Surface

Stability of Coatings

The ability to predict whether a coating will be stable over time or whether elements will begin to crystallize out can save months of time and effort in a research project. Predicting the compatibility of components in a coating can help to understand how those components will behave over longer time scales. Accelrys solutions can help you tune the morphology of a formulation and examine the dynamics of the formulation.

Related Software and Services:

• Materials Studio Amorphous Cell - comprehensive set of model construction, simulation, and analysis tools for predicting properties of amorphous systems
• Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
• Materials Studio DPD - mesoscale simulation program
• Materials Studio MesoDyn - dynamic simulation method
• Contract Research & Scientific Consulting Services - provide experts to help you achieve success in designing better coatings

Related Case Study:

In Silico Determination of the cohesive properties of the polyether imide Ultem^®

Diffusivity and Solubility of Coatings

Coatings are often used to protect surfaces from a hostile environment. Molecules such as oxygen and water can damage delicate metal surfaces if they can penetrate through surfaces. Accelrys solutions can help you predict the diffusivity and solubility of small molecules, as well as the actual corrosion inhibition in complex systems. 

Related Software and Services:

• Materials Studio Sorption - fundamental property prediction
• Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
• Materials Studio QSAR - genetic function algorithms for building QSARs
• Contract Research & Scientific Consulting Services - can provide guidance and expertise to design better corrosion inhibitors

Related Case Study:

QSAR optimization of engine lubricants at Lubrizol

Bibliography: Improving Coatings and Dyes

1. Itai Panas, Jan-Erik Svensson, Henrik Asteman, Tobias J.R. Johnson, and Lars-Gunnar Johansson, "Chromic acid evaporation upon exposure of Cr2O3 (s) to H2O(g) and O2(g)-mechanism from first principles", Chem. Phys. Lett.,(2004) 383, 549-554.
2. “In silico determination of the cohesive properties of the polyether imide Ultem®”, B. E. Eichinger, D. Rigby, and J. Stein, Polymer, (2002), 43, 599-607.
3. " Thermodynamic Data of Adhesion Phenomena Calculated with Molecular Modeling Methods", Schneider, B.; Possart, W.; Proceedings of the 25th Annual Meeting of the Adhesion Society; 2nd World Congress on Adhesion and Related Phenomena (WCARP-II);February 11-14, Orlando, Fl, (2002), 216.
4. I. Yarovsky and E. Evans, Polymer, (2002), 43, 963-969.