Abstract
In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.
Original language | English |
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Pages (from-to) | 273-285 |
Number of pages | 13 |
Journal | Computers and Chemistry |
Volume | 15 |
Issue number | 3 |
Publication status | Published - 1 Jan 1991 |