TY - JOUR
T1 - Developing a Coarse-Grained Model for 1-Alkyl-3-methyl-imidazolium Chloride Ionic Liquids
AU - Tong, Jiahuan
AU - Guo, Yandong
AU - Huo, Feng
AU - Xie, Xiaodong
AU - He, Hongyan
AU - von Solms, Nicolas
AU - Liang, Xiaodong
AU - Zhang, Suojiang
PY - 2018
Y1 - 2018
N2 - Because of the sluggish dynamic and complex electrostatic potential
networks of ionic liquids, establishing a reasonable and efficient
coarse-grained model with enough simulation time is very important for a
large system. In this work, novel coarse-grained models of 1-n-alkyl-3-methylimidazolium chloride [Cnmim][Cl] (n
= 4, 6, 8) have been developed from the united atom model of ionic
liquids. There are two mapping strategies for the ionic liquids coarse
graining, one is that the imidazolium cations ([Cnmim]+ (4, 6, 8)) and Cl–
anion are represented as single coarse-grained bead as an ionic model.
The other is a pair of ionic liquids mapped to one bead as a molecular
model. It was found that both of the coarse-grained models could give a
good description of structures and thermodynamic properties for ionic
liquids. Moreover, because of the reducing freedom of a coarse-grained
model a correction of the results as a united atom force field was
established for self-diffusion coefficients which could be reproduced
effectively. Notably, the ionic model improves the calculation
efficiency up to 9.5 times compared with united atom force field under
the same simulation conditions because the electrostatic potentials in
the ionic model are highly important for coarse-grained model for ionic
liquids. In summary, the coarse-grained models could provide a
theoretical basis for large-scale ionic liquids systems.
AB - Because of the sluggish dynamic and complex electrostatic potential
networks of ionic liquids, establishing a reasonable and efficient
coarse-grained model with enough simulation time is very important for a
large system. In this work, novel coarse-grained models of 1-n-alkyl-3-methylimidazolium chloride [Cnmim][Cl] (n
= 4, 6, 8) have been developed from the united atom model of ionic
liquids. There are two mapping strategies for the ionic liquids coarse
graining, one is that the imidazolium cations ([Cnmim]+ (4, 6, 8)) and Cl–
anion are represented as single coarse-grained bead as an ionic model.
The other is a pair of ionic liquids mapped to one bead as a molecular
model. It was found that both of the coarse-grained models could give a
good description of structures and thermodynamic properties for ionic
liquids. Moreover, because of the reducing freedom of a coarse-grained
model a correction of the results as a united atom force field was
established for self-diffusion coefficients which could be reproduced
effectively. Notably, the ionic model improves the calculation
efficiency up to 9.5 times compared with united atom force field under
the same simulation conditions because the electrostatic potentials in
the ionic model are highly important for coarse-grained model for ionic
liquids. In summary, the coarse-grained models could provide a
theoretical basis for large-scale ionic liquids systems.
U2 - 10.1021/acs.iecr.8b03665
DO - 10.1021/acs.iecr.8b03665
M3 - Journal article
VL - 57
SP - 15206
EP - 15215
JO - Industrial & Engineering Chemistry Research
JF - Industrial & Engineering Chemistry Research
SN - 0888-5885
IS - 44
ER -