Computational Study of the Structures and Thermodynamic Properties of Ammonium Chloride Clusters Using a Parallel Jump-Walking Approach

Authors

Alexander Matro, University of Rhode Island
David L. Freeman, University of Rhode IslandFollow
Robert Q. Topper, University of Rhode Island

Document Type

Article

Date of Original Version

1996

Department

Chemistry

Abstract

The thermodynamic and structural properties of (NH₄Cl)n clusters, n =3 – 10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations are then used to compute the constant-volume heat capacity for each cluster size over a wide temperature range. To carry out these simulations a new parallel algorithm is developed using the parallel virtual machine (PVM) software package. Features of the cluster potential energy surfaces, such as energy differences among isomers and rotational barriers of the ammonium ions, are found to play important roles in determining the shape of the heat capacity curves.

Citation/Publisher Attribution

Matro, A., Freeman, D. L., & Topper, R. Q. (1996). Computational Study of the Structures and Thermodynamic Properties of Amonium Chloride Clusters Using a Parallel Jump-Walking Approach. Journal of Chemical Physics, 104(21), 8690-8702. doi: 10.1063/1.471558

Available at: http://dx.doi.org/10.1063/1.471558

Publisher Statement

© 1996 American Institute of Physics.