394799 Modeling and Simulation of Corona Phase Molecular Recognition Sensors

Sunday, November 16, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Zachary Ulissi, Michael S. Strano, Jingqing Zhang, Vishnu Sresht and Daniel Blankschtein, Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA

Corona Phase Molecular Recognition (CoPhMoRe) has been recently introduced as a means of generating synthetic molecular recognition sites onto nanoparticle surfaces. A synthetic heteropolymer is adsorbed and confined to the surface of a nanoparticle, forming a corona phase capable of highly selective molecular recognition due to the conformational imposition of the particle surface on the polymer. In this work, we develop a computationally predictive model for analytes adsorbing onto a polymer corona phase around a single walled carbon nanotube surface using a 2D equation of state that takes into consideration the analye-polymer, analyte-nanoparticle, and polymer-nanoparticle interactions using parameters determined independently from molecular simulation. The curvature dependence of the interaction energies is determined to be a weak contribution to the overall interaction energy. Overall, the resulting model is able to correctly predict 83% of a 374 analyte-polymer library generating experimental fluorescence responses within 20% error of the experimental values. This modeling framework is an important step to the design of such polymers to target a specific analyte.

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