Ionic liquids as electrolytes for energy storage applications - A modelling perspective

被引:110
作者
Jonsson, Erlendur [1 ,2 ]
机构
[1] Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England
[2] Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden
基金
瑞典研究理事会;
关键词
Ionic liquids; Modelling; Molecular dynamics; Batteries; Supercapacitors; MOLECULAR-FORCE FIELD; POLYMER ELECTROLYTES; BATTERY ELECTROLYTES; DYNAMICS SIMULATIONS; TRANSPORT MECHANISM; AB-INITIO; CHARGE; SOLVATION; MIXTURES; POLARIZABILITIES;
D O I
10.1016/j.ensm.2019.08.030
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
Ionic liquids as electrolytes for energy storage devices is a promising field. Here, the various approaches of how ionic liquids can be modelled are discussed along with how the modelling connects to experimental results. Recent theoretical developments are highlighted along with extended discussion of what molecular dynamics simulation options are now available and what key results can be extracted. Ab initio work is also discussed, this includes some of the spectral properties, both of ionic liquids and their electrolyte formulations.
引用
收藏
页码:827 / 835
页数:9
相关论文
共 126 条
[81]   Nonaqueous Li-Air Batteries: A Status Report [J].
Luntz, Alan C. ;
McCloskey, Bryan D. .
CHEMICAL REVIEWS, 2014, 114 (23) :11721-11750
[82]   Using DL_POLY to study the sensitivity of liquid structure to potential parameters [J].
Lynden-Bell, R. M. ;
Youngs, T. G. A. .
MOLECULAR SIMULATION, 2006, 32 (12-13) :1025-1033
[83]   Simulations of ionic liquids, solutions, and surfaces [J].
Lynden-Bell, Ruth M. ;
Del Popolo, Mario G. ;
Youngs, Tristan G. A. ;
Kohanoff, Jorge ;
Hanke, Christof G. ;
Harper, Jason B. ;
Pinilla, Carlos C. .
ACCOUNTS OF CHEMICAL RESEARCH, 2007, 40 (11) :1138-1145
[84]   Understanding the evaporation of ionic liquids using the example of 1-ethyl-3-methylimidazolium ethylsulfate [J].
Malberg, Friedrich ;
Brehm, Martin ;
Holloczki, Oldamur ;
Pensado, Alfonso S. ;
Kirchner, Barbara .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (42) :18424-18436
[85]  
Marx D., 2009, AB INITIO MOL DYNAMI
[86]   Ion-ion correlations across and between electrified graphene layers [J].
Mendez-Morales, Trinidad ;
Burbano, Mario ;
Haefele, Matthieu ;
Rotenberg, Benjamin ;
Salanne, Mathieu .
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (19)
[87]   Molecular dynamics simulations of the structure of the graphene-ionic liquid/alkali salt mixtures interface [J].
Mendez-Morales, Trinidad ;
Carrete, Jesus ;
Perez-Rodriguez, Martin ;
Cabeza, Oscar ;
Gallego, Luis J. ;
Lynden-Bell, Ruth M. ;
Varela, Luis M. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (26) :13271-13278
[88]   Solvation of Lithium Salts in Protic Ionic Liquids: A Molecular Dynamics Study [J].
Mendez-Morales, Trinidad ;
Carrete, Jesus ;
Cabeza, Oscar ;
Russina, Olga ;
Triolo, Alessandro ;
Gallego, Luis J. ;
Varela, Luis M. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 118 (03) :761-770
[89]   MD Simulations of the Formation of Stable Clusters in Mixtures of Alkaline Salts and Imidazolium-Based Ionic Liquids [J].
Mendez-Morales, Trinidad ;
Carrete, Jesus ;
Bouzon-Capelo, Silvia ;
Perez-Rodriguez, Martin ;
Cabeza, Oscar ;
Gallego, Luis J. ;
Varela, Luis M. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (11) :3207-3220
[90]   Highly confined ions store charge more efficiently in supercapacitors [J].
Merlet, C. ;
Pean, C. ;
Rotenberg, B. ;
Madden, P. A. ;
Daffos, B. ;
Taberna, P. -L. ;
Simon, P. ;
Salanne, M. .
NATURE COMMUNICATIONS, 2013, 4