Date
,govA number of graduate students are involved at various level of research in this project.We investigate the basic issues in materials using Monte Carlo simulations with specific interest in heterogeneous materials. Attempts have been made to seek collaborations with the DOE laboratories. Following are specific details.
Graduate students:Following graduate students have been involved in this project: A. Balasubramaniam, Frank Bentrem, Luke Para Cueva, Xiaoli Huan, V. Mandula, A Rajendran, V. Ramanujam, Jun Xie, and Shurong Zheng. BeIitrem and Xie are advanced graduate students who are studying the interface growth in polymer deposition at an impenetrable substrate. Ramanujam and Rajendran were helping visualizing the growth process. Cueva is trying to model the transport properties of heterogeneous media using interacting lattice gas with the help of Monte Carlo simulations. Balasubramaniam, Huan, Mandula, and Zheng were helping with the role of random numbers in these simulations.
Progress and Outcome:This project has been very productive and helped students in their education. we have found many interesting results which are presented in the following:
(A) Interface growth:Monte Carlo simulations are performed to study the interface growth and roughness in electrophoretic deposition of polymer chains in three dimensional lattice. A coarse grained model of polymer chain is used where a chain of length N is generated on the trail of a random walk of N steps with excluded volume constraints. Chains are released from one end of the sample and driven by a field E toward the substrate at the opposite end. KinkJump (K), crank-shaft (C), and reptation (R) segmental dynamics are used to move chains with a Metropolis algorithm. We address the questions, how does the interface grow? How does the steady-state interface width scale with the parameters such as temperature (T), field (E), molecular weight? a \