Computational Tools For Phase Behavior of Mixtures of Particles and Polyelectrolytes

Venkat Ganesan, University of Texas at Austin, DMR 1005739

The objective of this project is to develop appropriate computer simulation methods to investigate the phase behavior of mixtures of proteins, nanoparticles, dendrimers and polyelectrolyte polymer solutions. The outcomes of this project will impact colloid stabilization, food, dairy industries and drug delivery applications. In pursuit of these goals, we have made two fundamental advances:

• Developed a model and computational approach for predicting the drug encapsulation and DNA complexation characteristics of dendrimer carriers (See figure (a)).

• Developed a new hybrid simulation approach which particle-based simulation techniques with field-theoretic methods predict the phase behavior of protein polymer mixtures. Such an approach can be used to understand the behavior of protein-polysacchride mixtures which are important in food industries (see figure (b)).

(a) Net encapsulation of drugs by dendrimers as a function of the solution pOH for different pKa of the drugs;(b) The significant role of multibody effects on the interaction between charged particles. The blue line displays the two body interaction potential and the green line displays the corresponding three body interactions.

• This project involves a female graduate student and a disabled undergraduate student, groups which are underrepresented in the areas of theoretical material science and condensed matter physics.

• One of the graduate students funded by this project, Dylan Kipp, participated in many outreach efforts including: (i) Volunteering at the Austin Children’s Museum where he taught elementary and middle school aged children about science and engineering; (ii) He ran demonstrations for the Texas School of the Deaf about engineering to demonstrate the manner in which fundamental engineering equations can be used to predict real world phenomena; (iii) Tutoring at-risk middle school students in the Austin area.

• The research outcomes from this project to develop instructional class room materials for a new course on graduate course on complex fluids taught by the PI in Spring 2012 (course slide sample displayed on the left).

Computational Tools For Phase Behavior of Mixtures of Particles and Polyelectrolytes

Venkat Ganesan, University of Texas at Austin, DMR 1005739