Computational Nanoscience Tools and Digital Resources
Our research requires the use of sophisticated molecular and particle-based simulation, analysis, and visualization methods.
To aid our investigations, we develop wherever necessary new tools for materials research.
Glotzilla Simulation Library
Glotzilla Simulation Library
Typically, researchers in soft matter and condensed matter physics write their own codes or use standard simulation packages.
While packaged codes are usually efficient and accurate, they are not typically flexible. While custom codes are flexible,
they are typically not reusable. We take a unique approach to writing simulation and data analysis tools by introducing a
generalized framework named Glotzilla. This allows the codes to be efficient, accurate, reusable and extendable.
Glotzilla provides a C++ library for generating custom molecular simulation codes and Unix command line functions for
visualization, data analysis, etc.
Glotzilla provides functionality in the following categories:
- Dynamics and Monte Carlo simulation library.
- Visualization library with particle visualizer binary (vis3d) and data plotter.
- Data manipulation (filters for preprocessing of data).
- Data analysis library and binaries (g(r), MSD, S(q), RYlm, etc).
- Image processing library of extracting particle information from confocal images.
More Information can be found on the Glotzilla Page.
Materials Digital Library: MatDL.org
Materials Digital Library: MatDL.org
We are collaborating with researchers at MIT, Kent State University, University of Colorado,
and the National Institute of Standards and Technology to develop content for MatDL, a new,
web-based digital library for materials research and education. In our simulation-based research on
self-assembly of nano building blocks, supercooled liquids, and complex fluids, we generate nanostructures
whose complex properties depend on the combination of several thermodynamic and processing parameters, as well
as details of the particular material components involved. The MatDL project develops domain-specific xml tags
for include all of the descriptive data required to understand the source of a given nanostructure, and makes it
easy and convenient to create digital libraries of materials simulation results for others to use as a guide in
their research or understanding of a particular phenomenon. The students in Glotzer's course ChE/MSE 557 produce many
of the nanostructures that will be included in this exciting new research and educational tool.
Resources under development:
*Funded by the National Science Foundation.