A Comparison of Barostats for the Mechanical Characterization of Metal–Organic Frameworks
作者： S.M.J. Rogge , L. Vanduyfhuys , A. Ghysels , M. Waroquier , T. Verstraelen
关键词: Statistical physics 、 Thermodynamic integration 、 Molecular dynamics 、 Thermodynamics 、 Chemistry 、 Pressure control 、 Canonical ensemble 、 Volume (thermodynamics) 、 Statistical mechanics 、 Characterization (materials science) 、 Coupling
摘要: In this paper, three barostat coupling schemes for pressure control, which are commonly used in molecular dynamics simulations, critically compared to characterize the rigid MOF-5 and flexible MIL-53(Al) metal–organic frameworks. We investigate performance of barostats, Berendsen, Martyna–Tuckerman–Tobias–Klein (MTTK), Langevin methods, reproducing cell parameters versus volume behavior isothermal–isobaric simulations. A thermodynamic integration method is construct free energy profiles as a function at finite temperature. It observed that aforementioned static properties well-reproduced with barostats. However, depending nonlinearly on pressure, Berendsen might give deviating results it suppresses fluctuations more drastically. Finally, dynamic properties, directly related cell, such time transiti...
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