Polarizability versus mobility: atomistic force field for ionic liquids
Literature Information
Vitaly Chaban
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3-dimethylimidazolium (MMIM+), N-butylpyridinium (BPY+), and bis(trifluoromethane sulfonyl)imide (TFSI−) ions. Ionic transport is found to be noticeably hindered by the excessive Coulombic energy, originating from the neglect of electronic polarization in the condensed phase of these RTILs. Starting from the models, recently suggested by Lopes and Padua, we show that realistic ionic dynamics can be achieved by the uniform scaling of electrostatic charges on all interaction sites. The original model systematically overestimates density and heat of vaporization of RTILs. Since density linearly depends on charge scaling, it is possible to use it as a convenient beacon to promptly derive a correct scaling factor. Based on the simulations of [BPY][TFSI] and [MMIM][TFSI] over a wide temperature range, we conclude that the suggested technique is feasible to greatly improve quality of the already existing non-polarizable FFs for RTILs.
Recommended Journals
Related Literature
Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study
Victoria García Sakai, Ian P. Silverwood, Nikolaos Dimitratos
DOI: 10.1039/C6CP01151A
Temperature-dependent dynamic correlations in suspensions of magnetic nanoparticles in a broad range of concentrations: a combined experimental and theoretical study
Alexey O. Ivanov, Vladimir S. Zverev, Ekaterina A. Elfimova, Alexander V. Lebedev, Alexander F. Pshenichnikov
DOI: 10.1039/C6CP02793H
New ester based gemini surfactants: the effect of different cationic headgroups on micellization properties and viscosity of aqueous micellar solution
Avinash Bhadani, Misako Tani, Takeshi Endo, Kenichi Sakai, Masahiko Abe, Hideki Sakai
DOI: 10.1039/C5CP02115D
The catalytic effect of water, water dimers and water trimers on H2S + 3O2 formation by the HO2 + HS reaction under tropospheric conditions
Tianlei Zhang, Chen Yang, Xukai Feng, Jiaxin Kang, Liang Song, Yousong Lu, Zhiyin Wang, Qiong Xu, Wenliang Wang, Zhuqing Wang
DOI: 10.1039/C6CP00654J
Influence of relative humidity on heterogeneous kinetics of NO2 on kaolin and hematite
Yongchun Liu, Chong Han, Jinzhu Ma, Xiaolei Bao, Hong He
DOI: 10.1039/C5CP02223A
The role of reduction extent of graphene oxide in the photocatalytic performance of Ag/AgX (X = Cl, Br)/rGO composites and the pseudo-second-order kinetics reaction nature of the Ag/AgBr system
Weiyin Gao, Chenxin Ran, Minqiang Wang, Le Li, Zhongwang Sun, Xi Yao
DOI: 10.1039/C6CP03110B
Surface adsorption of sulfonated poly(phenylene sulfone)/C14TAB mixtures and its correlation with foam film stability
Martin Uhlig, Reinhard Miller, Regine von Klitzing
DOI: 10.1039/C6CP02256A
An in-depth understanding of the bimetallic effects and coked carbon species on an active bimetallic Ni(Co)/Al2O3 dry reforming catalyst
Rihards Gerdts, Stewart F. Parker, Yongxiang Zhao, Martyn Hill, Junqiu Guo
DOI: 10.1039/C6CP01089J
Mesoporous SnO2 single crystals as an effective electron collector for perovskite solar cells
Xiaoli Zheng, Yang Bai, Zilong Wang
DOI: 10.1039/C5CP01534K
You might also like
What regulatory guidelines apply to 4-Amino-3-bromophenol (CAS: 74440-80-5)?
4-Amino-3-bromophenol (CAS: 74440-80-5) falls under the classification of a haza...
How should (17beta)-3-Oxoestr-4-en-17-yl acetate (CAS: 1425-10-1) be stored?
(17beta)-3-Oxoestr-4-en-17-yl acetate should be stored in a cool, dry place away...
What are the physical and chemical properties of 2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0)?
2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0) is a colo...
What is the market or research trend for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine?
The market and research for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-ami...
How should waste containing Conjugated Estrogen (CAS: 12126-59-9) be handled?
Waste containing Conjugated Estrogen (CAS: 12126-59-9) should be collected and d...
What is the market or research trend for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate?
The market for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate (CAS...
Are there alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9) in synthesis?
There are several alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9)...
What regulatory guidelines apply to 2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0)?
2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0) is regulated under the Gl...
What is cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8)?
Cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8) is a complex inorganic comp...
Is 7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) safe?
7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) is generally considered safe whe...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one structure 5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one structure](https://static.chemtradehub.com/structs/581/5814-41-5-0b01.webp)
![Ethyl 5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1,2-oxazole-3-carboxylate structure Ethyl 5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1,2-oxazole-3-carboxylate structure](https://static.chemtradehub.com/structs/253/253196-37-1-8450.webp)
