Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)273-285
Number of pages13
JournalComputers and Chemistry
Volume15
Issue number3
Publication statusPublished - 1 Jan 1991

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