14 citations · 15 across the 3 of their papers we have counts for
4 papers · 1 filter
Melting of hexane monolayers adsorbed on graphite: the role of domains and defect formation
C. Wexler, L. Firlej, B. Kuchta +1
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical…
Cross-over mechanism of the melting transition in monolayers of alkanes adsorbed on graphite and the universality of energy scaling
L. Firlej, B. Kuchta, M. W. Roth +1
The interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines the stiffness of flexible molecules. In molecular…
Molecular dynamics simulations of noble gas release from endohedral fullerene clusters
M. K. Balasubramanya, M. W. Roth, P. D. Tilton +1
We report the results of molecular dynamics simulations of the release of five species of noble gas atoms trapped inside a small cluster of fullerenes in the temperature range 4000…
Simulated Dynamics and Endohedral Relesase of Ne from Ne@C60 Clusters
P. Tilton, B. Suchy, M. K. Balasubramanya +1
Molecular Dynamics (MD) computer simulations are utilized to better understand the escape of neon from small (N=5) endohedral Ne@C60 clusters. Multiple runs at various temperatures…