The influence of anion chemistry on the ionic conductivity and molecular dynamics in protic organic ionic plastic crystals

2018 ◽  
Vol 20 (6) ◽  
pp. 4579-4586 ◽  
Author(s):  
Jun Rao ◽  
R. Vijayaraghavan ◽  
Yundong Zhou ◽  
Patrick C. Howlett ◽  
Douglas R. MacFarlane ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Plastic Crystals ◽  
Magnitude Difference

Protic organic ionic plastic crystals based on different anions exhibit more than two orders of magnitude difference in conductivity.

scholarly journals Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

2018 ◽  
Vol 8 (10) ◽  
pp. 1874 ◽  
Author(s):  
Jie Wu ◽  
Jia Wang ◽  
Haiou Ni ◽  
Guimin Lu ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Shear Viscosity ◽  
Ion Pairs ◽  
Liquid Structure ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Molten Chloride ◽  
Ion Clusters ◽  
Self Diffusion

Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperature on the local structure and transport properties of the molten LiCl-NaCl-KCl system over the temperature range of 900 K to 1200 K. The liquid structure and properties have been studied across the full composition range by molecular dynamics (MD) simulation of a sufficient length to collect reliable values, such as the partial radial distribution function, angular distribution functions, coordination numbers distribution, density, self-diffusion coefficient, ionic conductivity, and shear viscosity. Densities obtained from simulations were underestimated by an average 5.7% of the experimental values. Shear viscosities and ionic conductivity were in good agreement with the experimental data. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Ion clusters were formed in liquids with increasing temperatures. The self-diffusion coefficients and ionic conductivity showed positive dependences on both LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radii of each ion and the coordination stability of cation-anion pairs, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties.

Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics

2016 ◽  
Vol 2 (1) ◽  
pp. 250-255 ◽  
Author(s):  
Joel B. Varley ◽  
Kyoung Kweon ◽  
Prateek Mehta ◽  
Patrick Shea ◽  
Tae Wook Heo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Ab Initio ◽  
Solid Electrolytes ◽  
Ab Initio Molecular Dynamics

scholarly journals Mixed Ionic-Electronic Conductors Based on PEDOT:PolyDADMA and Organic Ionic Plastic Crystals

Polymers ◽  
2020 ◽  
Vol 12 (9) ◽  
pp. 1981
Author(s):  
Rafael Del Olmo ◽  
Nerea Casado ◽  
Jorge L. Olmedo-Martínez ◽  
Xiaoen Wang ◽  
Maria Forsyth
Keyword(s):  
Energy Storage ◽  
Ionic Conductivity ◽  
Electronic Devices ◽  
Electronic Conductivity ◽  
Ionic Conductivities ◽  
New Materials ◽  
Plastic Crystals ◽  
Energy Storage Applications ◽  
Mixed Ionic Electronic Conductors ◽  
Electronic Conductors

Mixed ionic-electronic conductors, such as poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) (PEDOT:PSS) are postulated to be the next generation materials in energy storage and electronic devices. Although many studies have aimed to enhance the electronic conductivity and mechanical properties of these materials, there has been little focus on ionic conductivity. In this work, blends based on PEDOT stabilized by the polyelectrolyte poly(diallyldimethylammonium) (PolyDADMA X) are reported, where the X anion is either chloride (Cl), bis(fluorosulfonyl)imide (FSI), bis(trifluoromethylsulfonyl)imide (TFSI), triflate (CF3SO3) or tosylate (Tos). Electronic conductivity values of 0.6 S cm−1 were achieved in films of PEDOT:PolyDADMA FSI (without any post-treatment), with an ionic conductivity of 5 × 10−6 S cm−1 at 70 °C. Organic ionic plastic crystals (OIPCs) based on the cation N-ethyl-N-methylpyrrolidinium (C2mpyr+) with similar anions were added to synergistically enhance both electronic and ionic conductivities. PEDOT:PolyDADMA X / [C2mpyr][X] composites (80/20 wt%) resulted in higher ionic conductivity values (e.g., 2 × 10−5 S cm−1 at 70 °C for PEDOT:PolyDADMA FSI/[C2mpyr][FSI]) and improved electrochemical performance versus the neat PEDOT:PolyDADMA X with no OIPC. Herein, new materials are presented and discussed including new PEDOT:PolyDADMA and organic ionic plastic crystal blends highlighting their promising properties for energy storage applications.

scholarly journals X-Ray structure and ionic conductivity studies of anhydrous and hydrated choline chloride and oxalic acid deep eutectic solvents

2018 ◽  
Vol 20 (48) ◽  
pp. 30120-30124 ◽  
Author(s):  
Lorenzo Gontrani ◽  
Matteo Bonomo ◽  
Natalia V. Plechkova ◽  
Danilo Dini ◽  
Ruggero Caminiti
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Oxalic Acid ◽  
Choline Chloride ◽  
Deep Eutectic Solvents ◽  
X Ray ◽  
Effect Of Water ◽  
Shed Light

X-Ray, conductivity and molecular dynamics studies shed light on the effect of water of crystallization on choline chloride–oxalic acid DESs

Enhancement of Ionic Conductivity in Organic Ionic Plastic Crystals by Introducing Racemic Ammonium Ions

2018 ◽  
Vol 47 (4) ◽  
pp. 497-499 ◽  
Author(s):  
Masaya Matsuki ◽  
Teppei Yamada ◽  
Shun Dekura ◽  
Hiroshi Kitagawa ◽  
Nobuo Kimizuka
Keyword(s):  
Ionic Conductivity ◽  
Ammonium Ions ◽  
Plastic Crystals
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