Polarizability versus mobility: atomistic force field for ionic liquids
文献信息
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.
相关文献
Synthesis and characterization of gold-deposited red, green and blue fluorescent silicananoparticles for biosensor application
Kyoung G. Lee, Rinbok Wi, Tae Jung Park, Sun Hong Yoon, Jaebeom Lee, Seok Jae Lee, Do Hyun Kim
DOI: 10.1039/C0CC00762E
Selective conversion of cellulose into bulk chemicals over Brønsted acid-promoted ruthenium catalyst: one-pot vs. sequential process
Shaohui Ge, Chunxiao Ren, Minhui Zhang, Alex Yip, Chunming Xu
DOI: 10.1039/C2GC36067E
Ten years of green chemistry at the Gordon Research Conferences: frontiers of science
Romas Kazlauskas, Gary Sheldrake
DOI: 10.1039/B608918F
“All-water” chemistry of tandem N-alkylation–reduction–condensation for synthesis of N-arylmethyl-2-substituted benzimidazoles
Damodara N. Kommi, Dinesh Kumar, Rohit Bansal, Rajesh Chebolu, Asit K. Chakraborti
DOI: 10.1039/C2GC36377A
Ce promoted Pd–Nb catalysts for γ-valerolactone ring-opening and hydrogenation
R. Buitrago-Sierra, J. C. Serrano-Ruiz, F. Rodríguez-Reinoso, A. Sepúlveda-Escribano, J. A. Dumesic
DOI: 10.1039/C2GC36161B
Reversible zwitterionic liquids, the reaction of alkanol guanidines, alkanol amidines, and diamines with CO2
David J. Heldebrant, Phillip K. Koech, M. Trisha C. Ang, Chen Liang, James E. Rainbolt, Clement R. Yonker, Philip G. Jessop
DOI: 10.1039/B924790D
Interface of chip-based capillary electrophoresis-inductively coupled plasma-atomic emission spectrometry (CE-ICP-AES)
Alex Y. N. Hui, Gang Wang, Bingcheng Lin, Wing-Tat Chan
DOI: 10.1039/B509080F
Making a [Co24] metallamacrocycle from the shuttlecock-like tetranuclear cobalt-calixarene building blocks
Guancheng Xu, Wuping Liao, Xinwu Wang, Ruiping Deng, Hongjie Zhang, Song Gao
DOI: 10.1039/C0CC01844A
您可能还喜欢
奥美沙坦酯杂质4(CAS号:95579-71-8)的主要用途是什么?
奥美沙坦酯杂质4在药物工业中并无特定用途,主要作为生产和质量控制中的监控指标,以确保产品质量和符合相关规范。它具有一定的化学活性,因此在生产过程中需要严格控制其...
如何储存C3bot (154-182)(CAS号:1246280-79-4)?
C3bot (154-182)应储存在干燥、阴凉、通风良好的环境中,避免阳光直射。具体储存条件需要参考其相关安全数据表(SDS)中的储存信息。建议使用密闭容器存...
在合成中是否有4-吡唑甲酸乙酯(CAS号:37622-90-5)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如4-吡唑甲酸甲酯或其他吡唑类化合物。这些替代品在性质上相似,可以用于相似的合成反应中,但需根据具体应用...
(2-溴乙基)三甲基硅烷(CAS号:18156-67-7)的主要用途是什么?
(2-溴乙基)三甲基硅烷主要用作有机合成中的溴代试剂,特别是在硅化学领域中,用于制备硅烷衍生物和硅基功能材料。它也用于表面改性、催化剂合成、医药中间体合成以及分...
如何处理含有2-(4-broMophenyl)-1,1,1-trifluoropropan-2-ol(CAS号:122243-28-1)的废料?
含该化合物的废料需按照危险废物管理规定进行分类和处理。首先,应尽量减少废料的产生,通过改进生产工艺实现废物最小化。对于不可避免的废料,建议采用安全的收集方法,避...
什么是1,1,1-三氟-6-苯基-5-(e)-己烯-2,4-二酮(CAS号:18931-64-1)?
1,1,1-三氟-6-苯基-5-(e)-己烯-2,4-二酮是一种有机化合物,化学式为C14H8F3O2。它是一种具有特定立体结构的芳香族化合物,属于酮类。
2-(2-甲基哌啶-1-基)-2-氧代-乙酸(CAS号:77654-61-6)的主要用途是什么?
2-(2-甲基哌啶-1-基)-2-氧代-乙酸主要用于药物合成、有机合成及作为化学试剂。它在医药领域有一定的应用,可用于合成某些药物中间体。此外,它还用于实验室研...
如何储存(R)-1-(3-Chlorophenyl)-2,2,2-trifluoroethanamine(CAS号:1213627-66-7)?
应将(R)-1-(3-氯苯基)-2,2,2-三氟乙胺储存在阴凉、干燥、通风良好的地方,远离火源和热源。应使用密封的容器储存,并避免光照。储存温度应控制在室温范围...
N-亚硝基-N,N-二壬基胺(CAS号:84424-96-4)的市场或研究趋势如何?
N-亚硝基-N,N-二壬基胺目前主要应用于有机合成和药物化学领域。市场趋势显示,随着有机合成技术的进步,该化合物在新药研发中的应用将更加广泛。新兴研究领域包括其...
5-Chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)pyridine(CAS号:1280786-68-6)的市场或研究趋势如何?
该化合物在医药、农药等领域有潜在应用价值,但市场需求较小。目前研究趋势主要集中在探索其在特定领域的应用潜力,如作为药物合成中的中间体。随着研究的深入,预计未来市...
来源期刊
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.













![9-Ethyl-3-{(E)-[ethyl(2-methylphenyl)hydrazono]methyl}-9H-carbazole structure 9-Ethyl-3-{(E)-[ethyl(2-methylphenyl)hydrazono]methyl}-9H-carbazole structure](https://cnstatic.chemtradehub.com/structs/127/1274948-12-7-301f.webp)
