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Updated: Apr 5, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen
Tao Zeng1, Hui Li2, Pierre-Nicholas Roy1
1†Department of Chemistry, University of Waterloo, Waterloo, ON N2L 3G1, Canada.
Abstract:
We present the first simulation study of bosonic clusters doped with an asymmetric top molecule. The path-integral Monte Carlo method with the latest methodological advance in treating rigid-body rotation [Noya, E. G.; Vega, C.; McBride, C. J. Chem. Phys.2011, 134, 054117] is employed to study a para-water impurity in para-hydrogen clusters with up to 20 para-hydrogen molecules. The growth pattern of the doped clusters is similar in nature to that of pure clusters. The para-water molecule appears to rotate freely in the cluster. The presence of para-water substantially quenches the superfluid response of para-hydrogen with respect to the space-fixed frame.
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