Molecular dynamics vs. Monte Carlo: The effects of constant temperature or constant energy on computer simulations of liquid clusters

CHED 1425

Jacquelyn P. Strey, jpstrey@ole.augie.edu, Chemistry Department, Augustana College, 2001 S. Summit Ave., Sioux Falls, SD 57197 and Brian G. Moore, Department of Chemistry, Augustana College, 2001 S. Summit Ave., Sioux Falls, SD 57197.
We have performed computer simulations on clusters of rare-gas atoms, with emphasis on the liquid phase. Under constant energy conditions (Verlet MD), for larger clusters (more than about 500 atoms), we see an inevitable conversion to solid, as desorption of atoms leads to cooling of the central cluster; this effect is more pronounced as size increases—with corresponding increase in the melting temperature. This effect is confirmed by simulations under constant temperature conditions (Monte Carlo) where the transition is suppressed.
 

Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Poster

Division of Chemical Education

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007