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Prediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation

✍ Scribed by Kristóf, T.; Csányi, É.; Rutkai, G.; Merényi, L.


Book ID
127289597
Publisher
Taylor and Francis Group
Year
2006
Tongue
English
Weight
187 KB
Volume
32
Category
Article
ISSN
0892-7022

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Molecular dynamics simulations have been performed for 8 methanol-water solutions using rigid and flexible potential models. The heat capacity, the radial distribution fbnctions and potential mean force obtained by MD simulations were compared to previous simuhuions and experimental results. Special