The dielectric studies on some substituted esters

Hosamani, Mohan T.; Ayachit, N. H.; Deshpande, D. K.

doi:10.1016/j.molliq.2007.03.002

Cited by 14 publications

(6 citation statements)

References 11 publications

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“…The temperature dependence of the relaxation time may be modeled as with H * a heat of activation taken here to be independent of T . Though specific forms of the pre-exponential factor A are debated, ,, we consider that factor a constant parameter for these results. Then H * can be evaluated from the 1/ T slope of the Arrhenius plot …”

Section: Discussionmentioning

confidence: 99%

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Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

2015

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Ethylene carbonate (EC) and propylene carbonate (PC) are widely used solvents in lithium (Li)-ion batteries and supercapacitors. Ion dissolution and diffusion in those media are correlated with solvent dielectric responses. Here, we use all-atom molecular dynamics simulations of the pure solvents to calculate dielectric constants and relaxation times, and molecular mobilities. The computed results are compared with limited available experiments to assist more exhaustive studies of these important characteristics. The observed agreement is encouraging and provides guidance for further validation of force-field simulation models for EC and PC solvents.

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Section: Discussionmentioning

confidence: 99%

“…Though specific forms of the pre-exponential factor A are debated, 2,18,19 we consider that factor a constant parameter for these results. Then H* can be evaluated from the 1/T slope of the Arrhenius plot…”

Section: ■ Analysismentioning

confidence: 99%

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

2015

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“…The temperature dependence of the relaxation times can be modeled with an activation energy, . For simplicity, we assumed the pre-exponent factor A to be independent of T [ 71 , 79 , 80 ], and calculate from the slope of the Arrhenius plot, The computed for EC (3.1 kcal/mol) and PC (3.5 kcal/mol) are within the range of activation enthalpies reported for liquid water ( kcal/mol for K) [ 81 ].…”

Section: Ethylene Carbonate and Propylene Carbonate Liquidsmentioning

confidence: 99%

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

et al. 2018

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Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on Li thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.

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“…The temperature dependence of the relaxation times can be modeled with an activation energy, H * . For simplicity, we assumed the preexponent factor A to be independent of T [71,79,80], and calculate H * from the slope of the Arrhenius plot,…”

Section: Dielectric Constants and Relaxation Timesmentioning

confidence: 99%

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Chaudhari¹,

Muralidharan²,

Pratt³

et al. 2018

Topics in Current Chemistry Collections

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Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li + deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li + ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on

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The dielectric studies on some substituted esters

Cited by 14 publications

References 11 publications

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

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