Journal of Undergraduate Research
Keywords
virial expansion, finite hard sphere systems, computer modeling
College
Physical and Mathematical Sciences
Department
Chemistry and Biochemistry
Abstract
Computer modeling has become an important aspect of modern chemistry. As chemists try to better understand the how and why of chemical reactions, computer modeling and simulation is unparalleled in value. We are able to learn the conditions that best facilitate effective collisions, and therefore, the best way to design chemical synthesis. However, in order for these simulated results to be most accurate, chemists need to understand how the simulations relate to real systems. Limited by computation speed and programming complexity, simulated systems are always much smaller than real systems in both volume and number of particles. The purpose of my research has been to understand the corrections that are necessary to translate the data received from simulations of a few particles into meaningful predictions of systems with macroscopic parameters.
Recommended Citation
Johnson, Aaron M. and Shirts, Dr. Randall B.
(2013)
"Corrections to the Virial Expansion for Finite Hard Sphere Systems,"
Journal of Undergraduate Research: Vol. 2013:
Iss.
1, Article 2519.
Available at:
https://scholarsarchive.byu.edu/jur/vol2013/iss1/2519