This project utilised molecular dynamic simulations to obtain a molecular-level understanding of thin film systems for evaporation suppression and other applications.
Funded by ARC Discovery grant DP 110101604 and the CRC for Polymers.
Self-assembled monolayers/thin films are becoming increasingly important as means of altering the properties of surfaces and interfaces, including control of wetting and adhesion, chemical resistance, biocompatibility, sensitization, and molecular recognition for sensors and nano-fabrication. For many years there has also been interest in the effect of monolayers on the rate of molecular transfer across the liquid/gas interface with important implications in a number of areas including drug delivery, corrosion resistance, food packaging and potentially in water conservation.
Molecular thin films of long-chain alcohols, hexadecanol and octadecanol were identified as promising materials that could reduce evaporative losses by up to 60% from large open water bodies, under suitable conditions. Recent experimental studies resulted in the development of a first generation of superior materials which show enhanced evaporation mitigation performance, particularly under laboratory testing conditions. However, during this research it was realised that there is very little understanding of how these new materials behave at the interface and what influence various structural characteristics have on the performance of the thin films as evaporation suppressants.
We utilised molecular dynamic simulations in order to obtain a molecular-level understanding of the thin film systems for evaporation suppression and other applications. This provided crucial insight into the thin film function and performance mechanisms and enabled our experimental collaborators to develop novel thin films for water conservation with significantly improved functionality and stability.
- Dynamic Performance of Duolayers at the Air/Water Interface - Part A: Experimental Analysis, A. Leung, E. Prime, D. Tran, Q. Fu, A. Christofferson, G. Yiapanis, I. Yarovsky, G.G. Qiao, and D. H. Solomon, J.Phys. Chem B, 118 (2014) 10919−10926
- Dynamic Performance of Duolayers at the Air/Water Interface - Part B: Mechanistic Insights from All-atom Simulations, A. Christofferson, G. Yiapanis, A. Leung, E. Prime, D. Tran, G. G. Qiao, D. H.Solomon, and I. Yarovsky, J. Phys. Chem. B, 118 (2014) 10927−10933
- Molecular mechanisms of stabilisation of thin organic films on water, G. Yiapanis, A. Christofferson, M. Plazzer, M. Weir, E. Prime, G. Qiao, D. Solomon, I. Yarovsky, Langmuir, 29 (2013) 14451−14459
- Molecular interactions behind the synergistic effect in mixed monolayersof 1-octadecanol and ethylene glycol monooctadecyl ether, D. N. H. Tran, E. L. Prime, M. Plazzer, A. H. M. Leung, G. Yiapanis, A. J. Christofferson, I. Yarovsky, G. Qiao, and D. H. Solomon, J. Phys. Chem. B 117 (2013) 3603-3612
- Prime, Emma L., Diana NH Tran, Michael Plazzer, Devi Sunartio, Andy HM Leung, George Yiapanis, Svetlana Baoukina, Irene Yarovsky, Greg G. Qiao, and David H. Solomon. "Rational design of monolayers for improved water evaporation mitigation." Colloids and Surfaces A: Physicochemical and Engineering Aspects (2012).
- Prime, Emma L., David J. Henry, Irene Yarovsky, Greg G. Qiao, and David H. Solomon. "Comb polymers: Are they the answer to monolayer stability?" Colloids and Surfaces A: Physicochemical and Engineering Aspects 384, no. 1 (2011): 482-489.
- Plazzer, Michael B., David J. Henry, George Yiapanis, and Irene Yarovsky. "Comparative study of commonly used molecular dynamics force fields for modeling organic monolayers on water." The Journal of Physical Chemistry B115, no. 14 (2011): 3964-3971.
- Henry, David J., Visham I. Dewan, Emma L. Prime, Greg G. Qiao, David H. Solomon, and Irene Yarovsky. "Monolayer structure and evaporation resistance: a molecular dynamics study of octadecanol on water." The Journal of Physical Chemistry B 114, no. 11 (2010): 3869-3878.