A mol.-dynamics study of water in the cavities of natrolite [1318-95-2] was performed by using a central force interaction model. The structural properties of the system, deduced from distribution functions and the IR spectrum calcd. by Fourier transform of the dipole moment autocorrelation function are presented and compared with exptl. data. Limitations of the model are discussed.
Molecular Dynamics simulations on zeolites. I. Water in natrolite.
QUARTIERI, Simona;
1986-01-01
Abstract
A mol.-dynamics study of water in the cavities of natrolite [1318-95-2] was performed by using a central force interaction model. The structural properties of the system, deduced from distribution functions and the IR spectrum calcd. by Fourier transform of the dipole moment autocorrelation function are presented and compared with exptl. data. Limitations of the model are discussed.File in questo prodotto:
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