Rational Design of Dispersants for Colloidal Processing of Barium Titanate Suspensions by Molecular Modeling

Abstract

A molecular modeling based approach to design/selection of dispersants in colloidal processing for advanced ceramics applications is presented. The validity and utility of the proposed approach is illustrated with an example of the dispersion of nano-particles of barium titanate by a variety of commercial dispersants including fatty acids and phosphate esters.

Keywords:

• Barium titanate
• nanoparticles
• colloidal processing
• rational design of dispersants
• molecular modeling
• force field methods
• ab-initio quantum chemical computations
• phosphate ester

Acknowledgements

Pradip and Beena express their grateful thanks to Prof. E. C. Subbarao for his constant encouragement, constructive criticism and sustained support over the years for the research program on the scientific design and development of performance chemicals at Tata R&D Design Centre, Pune. The authors also acknowledge with thanks the kind help and support received from Prof. Mathai Jospeh during the course of this work. We are also indebted to Prof. P. C. Kapur for several helpful discussions and for his critical review of this manuscript. It is indeed a privilege for all of us, to be able to contribute an article to this special issue in honour of Prof. Subbarao—an outstanding teacher and mentor to a whole generation of material scientists.

Notes

*Experimental cell volume for BaTiO₃ is 64.255 [After Ref. 33].

*D is defined as change in the viscosity (cps) per unit dispersant dosage (in volume percent), the slope of the experimental curve presented in Fig. 3(a).