- Academic Institution: Princeton University
- Program Year: 3
- Practicum(s):
Argonne National Laboratory (2012)
- Degree(s):
B.S. Chemical Engineering, Carnegie Mellon University, 5/2010
- Field of Study: Chemical Engineering
- Academic Advisor: Ioannis Kevrekidis
Summary of Research:
Molecular dynamics simulations are becoming an increasingly common method by which to understand the kinetic and thermodynamic properties of molecules and materials. Often, one would not only like to know the material properties of a system, but also gain insight into the important order parameters that govern molecular motion. My work focuses on using nonlinear dimensionality reduction techniques, such as diffusion maps, to uncover the relevant order parameters in complex molecular systems. Such order parameters can aid our understanding of what mechanisms govern the system dynamics, as well as help us to write accurate reduced models to increase computational efficiency.
Publications:
Y. Xue, P. J. Ludovice, M. A. Grover, L. V. Nedialkova, C. J. Dsilva, and I. G. Kevrekidis, “State reduction in molecular simulations,” Computers and Chemical Engineering, 2012.
