Bobbypaton/Goodvibes: Goodvibes V2.0.2

Lab, Paton; Rodríguez-Guerra, Jaime; Chen, JingTao; IFunes,

doi:10.5281/zenodo.1247565

Cited by 2 publications

(3 citation statements)

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“…Before geometry optimization via ab initio methods, initial configurations were picked via conformational analysis using MacroModel and an OPLS-based force field, where structures with dentation matching those from the classical MD simulations were picked. In order to correct for spurious contributions of low-frequency modes to the vibrational partition function, Truhlar’s correction was applied using Patton’s code …”

Section: Methodsmentioning

confidence: 99%

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

Self

Hahn

Fong

et al. 2020

J. Phys. Chem. Lett.

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Detailed speciation of electrolytes as a function of chemical system and concentration provides the foundation for understanding bulk transport as well as possible decomposition mechanisms. In particular, multivalent electrolytes have shown a strong coupling between anodic stability and solvation structure. Furthermore, solvents that are found to exhibit reasonable stability against alkaline-earth metals generally exhibit low permittivity, which typically increases the complexity of the electrolyte species. To improve our understanding of ionic population and associated transport in these important classes of electrolytes, the speciation of Mg(TFSI)2 in monoglyme and diglyme systems is studied via a multiscale thermodynamic model using first-principles calculations for ion association and molecular dynamics simulations for dielectric properties. The results are then compared to Raman and dielectric relaxation spectroscopies, which independently confirm the modeling insights. We find that the significant presence of free ions in the low-permittivity glymes in the concentration range from 0.02 to 0.6 M is well-explained by the low-permittivity redissociation hypothesis. Here, salt speciation is largely dictated by long-range electrostatics, which includes permittivity increases due to polar contact ion pairs. The present results suggest that other low-permittivity multivalent electrolytes may also reach high conductivities as a result of redissociation.

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Section: Methodsmentioning

confidence: 99%

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

Self

Hahn

Fong

et al. 2020

J. Phys. Chem. Lett.

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show abstract

“…21,22 We note that the translational contribution calculated from the Sackur-Tetrode equation 23 is here evaluated for the appropriate standard concentration (1 mol/L), and that vibrational frequencies below 100 cm −1 are adjusted to 100 cm −1 to avoid spurious entropy contributions. 13,24,25 Furthermore, all calculations to obtain S and E thermal were undertaken using the PCM with a single dielectric constant, that of 2-methoxyethanol ( = 16.96), as variations calculated for S and E thermal across various are negligible. A detailed example for the application of equation 4 is provided in the supplementary information (SI).…”

Section: Partial Explicit Solvation Shell-in Order To Calculate the F...mentioning

confidence: 99%

“…Corrections to the thermodynamic data were undertaken with the Good-Vibes analysis code. 25 Initial configurations were found via conformational analysis [29][30][31][32] and energy minimization using the MacroModel package 33 with the semi-empirical OPLS forcefield. 34 Full explicit solvation shell.-Electrostatic energies calculated with the above presented model are only accounted for by a single explicit solvent molecule and a structureless dielectric medium.…”

Section: Partial Explicit Solvation Shell-in Order To Calculate the F...mentioning

confidence: 99%

Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry

Self

Fong

Logan

et al. 2019

J. Electrochem. Soc.

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We provide a quantum chemical computational framework to calculate ion association constants relevant to lithium ion battery electrolytes. We compare our method to reported experimental values as the solvent, cation, and anion are varied. For solvent, anion, and cation variations, the standard errors are respectively 0.2 eV, 0.12 eV, and 0.11 eV for the chosen data set, where Pearson correlation values are all above 0.92.

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Bobbypaton/Goodvibes: Goodvibes V2.0.2

Cited by 2 publications

References 0 publications

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry

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