We develop and use simulation tools to optimize the design of enhanced materials and devices from the nanoscale (at the molecular level). Below are some highlights from our interest areas.
The adsorption of molecules to polymer surfaces impact their physical characteristics, which can be utilized to develop protective coatings, cleaning materials, and lubricants.
- BJ Hanson, J Hofmann, and MA Pasquinelli,* “The Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations,” in press, Applied Materials and Interfaces. DOI: 10.1021/acsami.6b01851
- J Chen, BJ Hanson, and MA Pasquinelli, “Molecular dynamics simulations for predicting surface wetting,” AIMS Materials Science, 1 (2) 121-131 (2014). DOI: 10.3934/matersci.2014.2.121
- MA Quddus, OJ Rojas, and MA Pasquinelli, “Molecular Dynamics Simulations of the Adhesion of a Thin Annealed Film of Oleic Acid onto Crystalline Cellulose,” Biomacromolecules, 15 (4),1476–1483 (2014). DOI: 10.1021/bm500088c
- MA Quddus, OJ Rojas, and MA Pasquinelli, “Molecular Dynamics Simulations of the Thermal Stability of Crystalline Cellulose Surfaces Coated With Oleic Acid”, in Functional Materials from Renewable Sources, ACS Books; F Liebner and T Rosenau, Eds.; ACS Symposium Series 1107; American Chemical Society, Washington, DC; Chapter 10, pp 191–208 (2012). DOI: 10.1021/bk-2012-1107.ch010
- X Liu, F He, C Salas, MA Pasquinelli, J Genzer, and OJ Rojas, “Experimental and computational study of the effect of alcohols on the solution and adsorption properties of a nonionic symmetric triblock copolymer,” J. Phys. Chem. B 116 (4): 1289–1298 (2012). DOI: 10.1021/jp207190c
- H Liu, Y Li, WE Krause, MA Pasquinelli, and OJ Rojas, “Mesoscopic simulations of the phase behavior of aqueous EO19PE29EO19 confined and sheared by hydrophobic and hydrophilic surfaces,” ACS Appl. Mater. Interfaces 4 (1): 87–95 (2012). DOI: 10.1021/am200917h