Access Type

Open Access Dissertation

Date of Award

January 2013

Degree Type


Degree Name



Chemical Engineering and Materials Science

First Advisor

Yinlun Huang


In recent years, nanocoatings with exceptionally improved and new performance properties have found numerous applications in the automotive, aerospace, ship-making, chemical, electronics, steel, construction, and many other industries. Especially the formulations providing multiple functionalities to cured paint films are believed to dominate the coatings market in the near future. It has shifted the focus of research towards building sustainable coating recipes which can deliver multiple functionalities through applied films. The challenge to this exciting area of research arrives from the insufficient knowledge about structure-property correlations of nanocoating materials and their design complexity. Experimental efforts have been successful in developing certain types of nanopaints exhibiting improved properties. However, multifunctional nanopaint design optimality is extremely difficult to address if not impossible solely through experiments. In addition to this, the environmental implications and societal risks associated with this growing field of nanotechnology raise several questions related to its sustainable development.

This research focuses on the study of a multiscale sustainable nanocoating design which can have the application from novel function envisioning and idea refinement point of view, to knowledge discovery and design solution derivation, and further to performance testing in industrial applications. The nanocoating design is studied using computational simulations of nano- to macro- scale models and sustainability assessment study over the life-cycle. Computational simulations aim at integrating top-down, goals/means, inductive systems engineering and bottom-up, cause and effect, deductive systems engineering approaches for material development. The in-silico paint resin system is a water-dispersible acrylic polymer with hydrophilic nanoparticles incorporated into it. The nano-scale atomistic and micro-scale coarse-grained (CG) level simulations are performed using molecular dynamics methodology to study several structural and morphological features such as effect of polymer molecular weight, polydispersity, rheology, nanoparticle volume fraction, size, shape and chemical nature on the bulk mechanical and self-cleaning properties of the coating film. At macro-scale, a paint spray system which is used for automotive coating application is studied by using CFD-based simulation methodology to generate crucial information about the effects of nanocoating technology on environmental emissions and coating film quality. The cradle-to-grave life-cycle based sustainability assessment study address all the critical issues related to economic benefits, environmental implications and societal effects of nanocoating technology through case studies of automotive coating systems. It is accomplished by identifying crucial correlations among measurable parameters at different stages and developing sustainability indicator matrices for analysis of each stage of life-cycle. The findings from the research can have great potential to draft useful conclusions in favor of future development of coating systems with novel functionalities and improved sustainability.

Included in

Engineering Commons