Transport Mechanisms Underlying Ionic Conductivity in Nanoparticle-Based Single-Ion Electrolytes

2020 ◽  
Author(s):  
Sanket Kadulkar ◽  
Delia Milliron ◽  
Thomas Truskett ◽  
Venkat Ganesan
Keyword(s):  
Ionic Conductivities ◽  
Solvent Polarity ◽  
Multiscale Simulation ◽  
Coarse Grained ◽  
Design Parameters ◽  
Transport Pathways ◽  
Surface Transport ◽  
High Particle ◽  
Conductivity Increase ◽  
Ion Conducting

<div>Recent studies have demonstrated the potential of nanoparticle-based single-ion conductors as battery electrolytes. In this work, we introduce a coarse-grained multiscale simulation approach to identify the mechanisms underlying the ion mobilities in such systems and to clarify the influence of key design parameters on conductivity. Our results suggest that for the experimentally studied electrolyte systems, the dominant pathway for cation transport is along the surface of nanoparticles, in the vicinity of nanoparticle-tethered anions. At low nanoparticle concentrations, connectivity of cationic surface transport pathways and conductivity increase with nanoparticle loading. However, cation mobilities are reduced when nanoparticles are in close vicinity, causing conductivity to decrease for suffciently high particle loadings. We discuss the impacts of cation and anion choice as well as solvent polarity within this picture and suggest means to enhance ionic conductivities in single-ion conducting electrolytes based on nanoparticle salts.</div>

Transport Mechanisms Underlying Ionic Conductivity in Nanoparticle-Based Single-Ion Electrolytes

2020 ◽  
Author(s):  
Sanket Kadulkar ◽  
Delia Milliron ◽  
Thomas Truskett ◽  
Venkat Ganesan
Keyword(s):  
Ionic Conductivities ◽  
Solvent Polarity ◽  
Multiscale Simulation ◽  
Coarse Grained ◽  
Design Parameters ◽  
Transport Pathways ◽  
Surface Transport ◽  
High Particle ◽  
Conductivity Increase ◽  
Ion Conducting

<div>Recent studies have demonstrated the potential of nanoparticle-based single-ion conductors as battery electrolytes. In this work, we introduce a coarse-grained multiscale simulation approach to identify the mechanisms underlying the ion mobilities in such systems and to clarify the influence of key design parameters on conductivity. Our results suggest that for the experimentally studied electrolyte systems, the dominant pathway for cation transport is along the surface of nanoparticles, in the vicinity of nanoparticle-tethered anions. At low nanoparticle concentrations, connectivity of cationic surface transport pathways and conductivity increase with nanoparticle loading. However, cation mobilities are reduced when nanoparticles are in close vicinity, causing conductivity to decrease for suffciently high particle loadings. We discuss the impacts of cation and anion choice as well as solvent polarity within this picture and suggest means to enhance ionic conductivities in single-ion conducting electrolytes based on nanoparticle salts.</div>

Transport Mechanisms Underlying Ionic Conductivity in Nanoparticle-Based Single-Ion Electrolytes

2020 ◽  
Author(s):  
Sanket Kadulkar ◽  
Delia Milliron ◽  
Thomas Truskett ◽  
Venkat Ganesan
Keyword(s):  
Ionic Conductivities ◽  
Solvent Polarity ◽  
Multiscale Simulation ◽  
Coarse Grained ◽  
Design Parameters ◽  
Transport Pathways ◽  
Surface Transport ◽  
High Particle ◽  
Conductivity Increase ◽  
Ion Conducting

<div>Recent studies have demonstrated the potential of nanoparticle-based single-ion conductors as battery electrolytes. In this work, we introduce a coarse-grained multiscale simulation approach to identify the mechanisms underlying the ion mobilities in such systems and to clarify the influence of key design parameters on conductivity. Our results suggest that for the experimentally studied electrolyte systems, the dominant pathway for cation transport is along the surface of nanoparticles, in the vicinity of nanoparticle-tethered anions. At low nanoparticle concentrations, connectivity of cationic surface transport pathways and conductivity increase with nanoparticle loading. However, cation mobilities are reduced when nanoparticles are in close vicinity, causing conductivity to decrease for suffciently high particle loadings. We discuss the impacts of cation and anion choice as well as solvent polarity within this picture and suggest means to enhance ionic conductivities in single-ion conducting electrolytes based on nanoparticle salts.</div>

scholarly journals Sodium, Silver and Lithium-Ion Conducting β″-Alumina + YSZ Composites, Ionic Conductivity and Stability

Crystals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 293
Author(s):  
Liangzhu Zhu ◽  
Anil V. Virkar
Keyword(s):  
Ion Exchange ◽  
Electrochemical Impedance ◽  
Ionic Conductivities ◽  
Lithium Ion ◽  
Co2 Corrosion ◽  
Ionic Conductors ◽  
Ion Conductor ◽  
Sensor Applications ◽  
Potential Applications ◽  
Ion Conducting

Na-β″-alumina (Na2O.~6Al2O3) is known to be an excellent sodium ion conductor in battery and sensor applications. In this study we report fabrication of Na- β″-alumina + YSZ dual phase composite to mitigate moisture and CO2 corrosion that otherwise can lead to degradation in pure Na-β″-alumina conductor. Subsequently, we heat-treated the samples in molten AgNO3 and LiNO3 to respectively form Ag-β″-alumina + YSZ and Li-β″-alumina + YSZ to investigate their potential applications in silver- and lithium-ion solid state batteries. Ion exchange fronts were captured via SEM and EDS techniques. Their ionic conductivities were measured using electrochemical impedance spectroscopy. Both ion exchange rates and ionic conductivities of these composite ionic conductors were firstly reported here and measured as a function of ion exchange time and temperature.

scholarly journals Enhanced Li+ Conduction Within Single-Ion Conducting Crosslinked Gel via Reduced Cation-Polymer Interaction

2019 ◽  
Author(s):  
Hunter O. Ford ◽  
Bumjun Park ◽  
Jizhou Jiang ◽  
Jennifer Schaefer
Keyword(s):  
Lithium Ion ◽  
High Conductivity ◽  
Ion Concentration ◽  
Design Parameters ◽  
Lithium Metal ◽  
Glycol Diacrylate ◽  
Carbonate Solutions ◽  
Polymer Interactions ◽  
Ion Conducting ◽  
Poly Ethylene

The development of advanced electrolytes compatible with lithium metal and lithium-ion batteries is crucial for meeting ever growing energy storage demands. One such class of materials, single-ion conducting polymer electrolytes (SIPEs), prevents the formation of ion concentration gradients and buildup of anions at the electrode surface, improving performance. One of the ongoing challenges for SIPEs is the development of materials that are conductive enough to compete with liquid electrolytes. Presented herein is a class of gel SIPEs based on crosslinked poly(tetrahydrofuran) diacrylate that present enhanced room temperature conductivities of 3.5 × 10<sup>-5</sup> S/cm when gelled with lithium metal relevant 1,3-dioxolane/dimethoxyethane, 2.5 × 10<sup>-4</sup> S/cm with carbonate solutions, and approaching 10<sup>-3</sup> S/cm with dimethyl sulfoxide. Remarkably, these materials also demonstrate high conductivity at low temperatures, 1.8 × 10<sup>-5</sup> S/cm at -20 °C in certain solvents. Most importantly however, when contrasted with identical SIPEs formulated with poly(ethylene glycol) diacrylate, the mechanisms responsible for the enhanced conductivity are elucidated: decreasing Li<sup>+</sup>-polymer interactions and gel solvent-polymer interactions leads to an increase in Li<sup>+</sup> mobility, improving the ionic conductivity. These findings are generalizable to various SIPE chemistries, and can therefore be seen as an additional set of design parameters for developing future high conductivity SIPEs.

scholarly journals Enhanced Li+ Conduction Within Single-Ion Conducting Crosslinked Gel via Reduced Cation-Polymer Interaction

2019 ◽  
Author(s):  
Hunter O. Ford ◽  
Bumjun Park ◽  
Jizhou Jiang ◽  
Jennifer Schaefer
Keyword(s):  
Lithium Ion ◽  
High Conductivity ◽  
Ion Concentration ◽  
Design Parameters ◽  
Lithium Metal ◽  
Glycol Diacrylate ◽  
Carbonate Solutions ◽  
Polymer Interactions ◽  
Ion Conducting ◽  
Poly Ethylene

The development of advanced electrolytes compatible with lithium metal and lithium-ion batteries is crucial for meeting ever growing energy storage demands. One such class of materials, single-ion conducting polymer electrolytes (SIPEs), prevents the formation of ion concentration gradients and buildup of anions at the electrode surface, improving performance. One of the ongoing challenges for SIPEs is the development of materials that are conductive enough to compete with liquid electrolytes. Presented herein is a class of gel SIPEs based on crosslinked poly(tetrahydrofuran) diacrylate that present enhanced room temperature conductivities of 3.5 × 10<sup>-5</sup> S/cm when gelled with lithium metal relevant 1,3-dioxolane/dimethoxyethane, 2.5 × 10<sup>-4</sup> S/cm with carbonate solutions, and approaching 10<sup>-3</sup> S/cm with dimethyl sulfoxide. Remarkably, these materials also demonstrate high conductivity at low temperatures, 1.8 × 10<sup>-5</sup> S/cm at -20 °C in certain solvents. Most importantly however, when contrasted with identical SIPEs formulated with poly(ethylene glycol) diacrylate, the mechanisms responsible for the enhanced conductivity are elucidated: decreasing Li<sup>+</sup>-polymer interactions and gel solvent-polymer interactions leads to an increase in Li<sup>+</sup> mobility, improving the ionic conductivity. These findings are generalizable to various SIPE chemistries, and can therefore be seen as an additional set of design parameters for developing future high conductivity SIPEs.

Interactions of peripheral proteins with model membranes as viewed by molecular dynamics simulations

2014 ◽  
Vol 42 (5) ◽  
pp. 1418-1424 ◽  
Author(s):  
Antreas C. Kalli ◽  
Mark S. P. Sansom
Keyword(s):  
Lipid Bilayers ◽  
Molecular Mechanisms ◽  
Phospholipid Composition ◽  
Md Simulations ◽  
Multiscale Simulation ◽  
Lipid Binding ◽  
Coarse Grained ◽  
Peripheral Proteins ◽  
Dynamics Simulations ◽  
Phosphatidylinositol Phosphates

Many cellular signalling and related events are triggered by the association of peripheral proteins with anionic lipids in the cell membrane (e.g. phosphatidylinositol phosphates or PIPs). This association frequently occurs via lipid-binding modules, e.g. pleckstrin homology (PH), C2 and four-point-one, ezrin, radixin, moesin (FERM) domains, present in peripheral and cytosolic proteins. Multiscale simulation approaches that combine coarse-grained and atomistic MD simulations may now be applied with confidence to investigate the molecular mechanisms of the association of peripheral proteins with model bilayers. Comparisons with experimental data indicate that such simulations can predict specific peripheral protein–lipid interactions. We discuss the application of multiscale MD simulation and related approaches to investigate the association of peripheral proteins which contain PH, C2 or FERM-binding modules with lipid bilayers of differing phospholipid composition, including bilayers containing multiple PIP molecules.

scholarly journals Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse-grained models

2012 ◽  
Vol 33 (9) ◽  
pp. 937-949 ◽  
Author(s):  
Olga Bezkorovaynaya ◽  
Alexander Lukyanov ◽  
Kurt Kremer ◽  
Christine Peter
Keyword(s):  
Multiscale Simulation ◽  
Coarse Grained ◽  
Conformational Sampling ◽  
Small Peptides

Bombardment Induced Ion Transport through Ion Conducting Glasses

2016 ◽  
Vol 6 ◽  
pp. 107-143 ◽  
Author(s):  
Karl Michael Weitzel
Keyword(s):  
Ion Transport ◽  
Diffusion Coefficients ◽  
Particle Density ◽  
Ion Beam ◽  
Ionic Conductivities ◽  
Metal Electrode ◽  
Theoretical Modelling ◽  
Concentration Profiles ◽  
Surface Particle ◽  
Ion Conducting

The recently developed bombardment induced ion transport (BIIT) technique is reviewed. BIIT is based on shining an energy-selected alkali ion beam at the surface of a sample of interest. Attachment of these ions leads to the build-up of a surface potential and a surface particle density. This in turn generates the corresponding gradients which induce ion transport towards a single metal electrode connected to the backside of the sample where it is detected as a neutralization current. Two different versions of BIIT are presented, i.) the native ion BIIT and ii.) the foreign ion BIIT. The former is demonstrated to provide access to absolute ionic conductivities and activation energies, the latter leads to the generation of electrodiffusion profiles. Theoretical modelling of these concentration profiles by means of the Nernst-Planck-Poisson theory allows to deduce the concentration dependence of diffusion coefficients.

Sign in / Sign up

Export Citation Format

Share Document