Journal ArticleDOI
Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries.
Rafael Maglia de Souza,Rafael Maglia de Souza,Leonardo J. A. Siqueira,Mikko Karttunen,Luís G. Dias +4 more
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TLDR
Lower concentrations of Na+/K+[B(CN)4]- salts and poly(ethylene oxide) (PEO6) on transport properties enhance the overall ionic conductivity and decrease viscosity, and transport properties are improved when PEO6 oligomers are included in the electrolyte medium but these improvements continue only up to an optimum amount of PEO 6.Abstract:
We have performed molecular dynamics (MD) simulations of 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM]+[B(CN)4]-) ionic liquid to investigate the impact of addition of Na+/K+[B(CN)4]- salts and poly(ethylene oxide) (PEO6) on transport properties. These ternary mixtures are promising electrolyte materials for Na+-ion and K+-ion batteries as alternatives to the traditional Li+-ion ones. In addition, local structure was assessed through radial distribution functions. Our main findings are the following: (1) when compared to systems with larger amounts of Na+ and K+, it was observed that lower concentrations enhance the overall ionic conductivity and decrease viscosity; (2) Na+ and K+ cations prefer to be coordinated to the polymer chains rather than the [B(CN)4]- anions; (3) transport properties are improved when PEO6 oligomers are included in the electrolyte medium but these improvements continue only up to an optimum amount of PEO6. Beyond this amount, further addition of PEO6 did not have any additional impact on transport properties.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Electrolytes and Interphases in Potassium Ion Batteries.
TL;DR: In this article, the research progress of electrolytes in PIBs is summarized, including organic liquid electrolytes, ionic liquid electrolyte, solid-state electrolytes and aqueous electrolytes.
Journal ArticleDOI
Water-Salt Oligomers Enable Supersoluble Electrolytes for High-Performance Aqueous Batteries.
Shengying Cai,Xingyuan Chu,Chang Liu,Haiwen Lai,Hao Chen,Yanqiu Jiang,Fan Guo,Zhikang Xu,Chunsheng Wang,Chao Gao +9 more
TL;DR: In this paper, a supersoluble aqueous dual-ion battery with super-solubility up to 75 m was reported, which is attributed to the formation of acetate-capped water-salt oligomers bridged by Br-/Cl- -H and Br- /Cl- /O-Zn2+ interactions.
Journal ArticleDOI
Recent Progress in Electrolyte Development and Design Strategies for Next-Generation Potassium-Ion Batteries
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Covalent Organic Frameworks-Enhanced Ionic Conductivity of Polymeric Ionic Liquid-Based Ionic Gel Electrolyte for Lithium Metal Battery
TL;DR: Ionic gel electrolyte (IGE) is considered as the promising next-generation safe electrolyte for lithium metal battery (LMB) as mentioned in this paper, and the stable crystalline porous material TPB-DMTP-COF (TPB, triphe...
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
Journal ArticleDOI
Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.