Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]:: Problems with classical simulation techniques

被引：72

作者：

Bagno, Alessandro

D'Amico, Fabio

Saielli, Giacomo

机构：

[1] Ist CNR Tecnol Membrane, Sez Padova, I-35131 Padua, Italy

[2] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2007年 / 131卷 / SPEC. ISS.期

关键词：

ionic liquids; computer simulation; diffusion; DFT;

D O I：

10.1016/j.molliq.2006.08.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, we present a computer simulation study of the translational diffusion of the room-temperature ionic liquid [bmim][BF4]. Molecular dynamics simulations have been used, employing a recently developed classical, non-polarizable force field. We compare the results of the simulation with experimental data obtained by NMR spectroscopy and discuss some shortcomings of the simulations. The strong underestimation of calculated diffusion coefficients is traced to artefacts in the simulation and deficiencies in non-polarizable force fields. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：17 / 23

页数：7

共 38 条

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