Abstract
Quantum effects on 3He and 4He sorption in silicalite were studied using Fourier path integral Monte Carlo simulations. A helium-silicalite interaction potential was constructed on the basis of the Kiselov model [4]. Simulations were performed over a temperature range of 7.5 K to 50 K. Quantum délocalisation was shown to reduce isosteric heats of sorption by upto 25%. Isotope effects, however, were found to be small. The instantaneous normal mode spectra calculated from the simulations are used to characterise the differnce between quantum and classical systems in terms of the frequencies dominating short-time dynamics.
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© 1998 Springer-Verlag Berlin Heidelberg
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Chakravarty, C., Thiruvengadaravi, K.V. (1998). Quantum Adsorbates: Helium in Zeolites. In: Kumar, V., Sengupta, S., Raj, B. (eds) Frontiers in Materials Modelling and Design. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80478-6_34
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DOI: https://doi.org/10.1007/978-3-642-80478-6_34
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