Molecular multivalent electrolytes:: microstructure and screening lengths

被引:22
作者
González-Mozuelos, P
Yeom, MS
de la Cruz, MO
机构
[1] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Dept Fis, Mexico City 07000, DF, Mexico
[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
[3] Korea Inst Sci & Technol Informat, Supercomp Ctr, Supercomp Res Dept, Taejon 305806, South Korea
关键词
D O I
10.1140/epje/e2005-00018-9
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
We study small rod-like molecular electrolytes solutions with their corresponding atomic counterions. The asymptotic length scales (decay length and wavelength) of the structural correlations are analyzed using the formalism of the dressed interaction site theory (DIST). The correlation functions are determined using the reference interaction site model equation complemented with a mixed approach in which the hypernetted-chain closure is used for the repulsive interactions, and the mean spherical approximation is used for the attractive interactions. The results from this scheme are in good agreement with the Monte Carlo computer simulations reported here. The asymptotic properties of the correlation functions of this molecular system are compared against those corresponding to two related simple (atomic) electrolyte models. The main conclusion is that the molecular structure of the ions lowers by two orders of magnitude the concentration at which the transition from monotonic to oscillatory decay occurs.
引用
收藏
页码:167 / 178
页数:12
相关论文
共 50 条
[31]   Polymer Electrolytes - New Opportunities for the Development of Multivalent Ion Batteries [J].
Qu, Xuelian ;
Tang, Yue ;
Du, Aobing ;
Dong, Shanmu ;
Cui, Guanglei .
CHEMISTRY-AN ASIAN JOURNAL, 2021, 16 (21) :3272-3280
[32]   Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes [J].
Kim, Kwangnam ;
Siegel, Donald J. .
CHEMISTRY OF MATERIALS, 2021, 33 (06) :2187-2197
[33]   Multivalent Cation Transport in Polymer Electrolytes - Reflections on an Old Problem [J].
Jeschull, Fabian ;
Hub, Cornelius ;
Kolesnikov, Timofey I. ;
Sundermann, David ;
Hernandez, Guiomar ;
Voll, Dominik ;
Mindemark, Jonas ;
Theato, Patrick .
ADVANCED ENERGY MATERIALS, 2024, 14 (04)
[34]   Asymmetric Electrolytes Design for Aqueous Multivalent Metal Ion Batteries [J].
Xiaochen Yang ;
Xinyu Wang ;
Yue Xiang ;
Longtao Ma ;
Wei Huang .
Nano-Micro Letters, 2024, 16 (03) :233-259
[35]   Asymmetric Electrolytes Design for Aqueous Multivalent Metal Ion Batteries [J].
Yang, Xiaochen ;
Wang, Xinyu ;
Xiang, Yue ;
Ma, Longtao ;
Huang, Wei .
NANO-MICRO LETTERS, 2024, 16 (01)
[36]   MODIFICATION OF THE RHEOLOGICAL BEHAVIOUR OF SODIUM ALGINATE BY CHITOSAN AND MULTIVALENT ELECTROLYTES [J].
Abu-Jdayil, Basim ;
Abu Fara, Deeb .
ITALIAN JOURNAL OF FOOD SCIENCE, 2013, 25 (02) :196-201
[37]   Correlation lengths in electrolytes: Exact results and sensible approximations [J].
Fisher, ME .
JOURNAL DE PHYSIQUE IV, 2000, 10 (P5) :17-17
[38]   Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes [J].
Ruza, Jurgis ;
Leon, Pablo ;
Jun, KyuJung ;
Johnson, Jeremiah ;
Shao-Horn, Yang ;
Gomez-Bombarelli, Rafael .
MACROMOLECULES, 2025, 58 (13) :6732-6742
[39]   A Molecular Dynamic Model for Analyzing Concentrations of Electrolytes: Fractional Molar Dependences of Microstructure Properties [J].
Khalansky, D. ;
Popova, E. ;
Gladyshev, P. ;
Dushanov, E. ;
Kholmurodov, Kh. .
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 88 (12) :2225-2235
[40]   A molecular dynamic model for analyzing concentrations of electrolytes: Fractional molar dependences of microstructure properties [J].
D. Khalansky ;
E. Popova ;
P. Gladyshev ;
E. Dushanov ;
Kh. Kholmurodov .
Russian Journal of Physical Chemistry A, 2014, 88 :2225-2235