Andrew Schultz
Thesis Title: | Modeling and Computer Simulation of Copolymer/Nanoparticle Composites |
Advisors: | Carol K. Hall and Jan Genzer |
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Abstract:
My research applies modeling and computer simulation to nanoparticle/copolymer systems. Computer simulation of the systems will allow a molecular-level analysis of the interactions between the nanoparticles and copolymers that are impossible to observe with laboratory experiments. Simulations will be used to examine the copolymer microstructure and then to study how the particles distribute themselves in the copolymer matrix. In both studies, factors such as the chain length, copolymer bead size, temperature, copolymer composition, and mixture density will be varied to determine how they affect the equilibrium microstructure and phase diagram. Visualization of the composites will also be used to probe the molecular-level behavior of the system. The information gained from this research will act as a guide in the design of future technologies, such as high-density magnetic storage media, molecular semiconductors, and optical coatings.The majority of this work will involve computer simulation of large systems of model molecules. Discontinuous molecular dynamics will be used to simulate both the equilibrium behavior of the systems in question and the transient behavior associated with phase changes from one microstructure to another.
Resume
Presentations
A. J. Schultz, C. K. Hall and J. Genzer "Computer Simulation of Copolymer Phase Behavior" poster presented at the APS Conference, Seattle, WA, March, 2001.
A. J. Schultz, C. K. Hall and J. Genzer "Computer Simulation of Copolymer Phase Behavior" oral presentation at the AICHE Conference, Reno, NV, November, 2001.
A. J. Schultz, C. K. Hall and J. Genzer "Computer Simulation of Copolymer Phase Behavior" oral presenation at the APS Conference, Indianapolis, IN, March, 2002.
A. J. Schultz, C. K. Hall and J. Genzer "Computer Simulation of Block Copolymer/Nanoparticle Composites" oral presentation at the AICHE Conference, San Fransisco, CA, Nov, 2003
A. J. Schultz, C. K. Hall and J. Genzer "Computer Simulation of Block Copolymer Phase Behavior: The Effect of Chain Length" poster presentation at the AICHE Conference, San Fransisco, CA, Nov, 2003
Publications
A. J. Schultz, C. K. Hall and J. Genzer, "Computer Simulation of Copolymer Phase Behavior" J. Chem. Phys. 117 10329 (2002). (abstract)
A. J. Schultz, C. K. Hall and J. Genzer, "Box Length Search Algorithm for Molecular Simulation of Systems Containing Periodic Structures", J. Chem. Phys. 120 2049 (2004). (abstract)
A. J. Schultz, C. K. Hall and J. Genzer, "Computer Simulation of Block Copolymer/Nanoparticle Composites" Macromolecules 38 3007 (2005).
Thesis Dissertation: Modeling and Computer Simulation of Block Copolymer/Nanoparticle Composites
Software I have worked on (and sometimes re-written)
- DMD Code Discontinuous Molecular Dynamics code used in my research
- Rasmol molecular visualization program
- XYZPOV conversion utility for xyz/pdb files to pov files (SRPM)
- DQS - the D&MN Queueing System (SRPM)