STUDY OF THE WATER BEHAVIOR INTO A FERRIERITE ZEOLITE BY MOLECULAR-DYNAMICS SIMULATIONS

被引：12
|
作者：
LEHERTE, L
ANDRE, JM
DEROUANE, EG
VERCAUTEREN, DP
机构：
[1] Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur
来源：
COMPUTERS & CHEMISTRY | 1991年 / 15卷 / 03期
关键词：
D O I：
10.1016/0097-8485(91)80016-F
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：273 / 285
页数：13
相关论文
共 50 条
  • [21] MOLECULAR-DYNAMICS SIMULATIONS OF DESORPTION
    JANSEN, APJ
    SURFACE SCIENCE, 1992, 272 (1-3) : 193 - 197
  • [22] MOLECULAR-DYNAMICS SIMULATIONS IN BIOLOGY
    KARPLUS, M
    PETSKO, GA
    NATURE, 1990, 347 (6294) : 631 - 639
  • [23] Molecular-dynamics simulations of sputtering
    Smith, R
    Kenny, SD
    Ramasawmy, D
    PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2004, 362 (1814): : 157 - 176
  • [24] MOLECULAR-DYNAMICS SIMULATIONS OF PEPTIDES
    DAGGETT, V
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 90 - COMP
  • [25] MOLECULAR-DYNAMICS SIMULATIONS OF LIQUIDS
    TALLON, JL
    COTTERILL, RMJ
    AUSTRALIAN JOURNAL OF PHYSICS, 1985, 38 (02): : 209 - 225
  • [26] MOLECULAR-DYNAMICS SIMULATIONS OF PROTEINS
    KARPLUS, M
    PHYSICS TODAY, 1987, 40 (10) : 68 - 72
  • [27] MOLECULAR-DYNAMICS SIMULATIONS OF AMILORIDE
    BUONO, RA
    VENANZI, CA
    VENANZI, TJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1991, 202 : 45 - MEDI
  • [28] MOLECULAR-DYNAMICS SIMULATIONS - PREFACE
    NOSE, S
    PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, 1991, (103): : R1 - R1
  • [29] MOLECULAR-DYNAMICS SIMULATIONS OF POLYACETYLENE
    SESE, G
    CATLOW, CRA
    VESSAL, B
    MOLECULAR SIMULATION, 1992, 9 (02) : 99 - 113
  • [30] MOLECULAR-DYNAMICS SIMULATIONS OF MODEL OIL/WATER/SURFACTANT SYSTEMS
    ESSELINK, K
    HILBERS, PAJ
    VANOS, NM
    SMIT, B
    KARABORNI, S
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 1994, 91 : 155 - 167
12345