Molecular dynamics simulations of the thermodynamic properties and local structures on molten alkali carbonate Na2CO3

Du, Lichan; Xie, Wenjun; Ding, Jing; Lu, Jianfeng; Wei, Xiaolan; Wang, Weilong

doi:10.1016/j.ijheatmasstransfer.2018.11.044

Cited by 38 publications

(11 citation statements)

References 34 publications

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“…1). This study uses the interaction parameters developed by Tissen and Janssen , sometimes called the JT model, which have been employed for many similar studies of molten alkali carbonate salts and as such provides a robust body of literature for validation and reference Tissen, Janssen & Eerden, 1994;(Koishi et al, 2000;Ottochian et al, 2016;Wilding et al, 2016;Roest et al, 2017;Du et al, 2017;Du et al, 2019;Ding et al, 2018;Gutiérrez et al, 2018). The JT model employs coulombic interactions with long-ranged interactions described by Ewald summation and Born-type repulsion parameterized from quantum mechanical calculations .…”

Section: Methodsmentioning

confidence: 99%

Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface

Lindberg

2019

PeerJ Physical Chemistry

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The liquid-vacuum interface of molten alkali carbonate salts is studied with molecular dynamics simulations. Three salts comprised of LixNayKzCO3 near their respective eutectic concentrations are considered to understand the distribution of ions relative to a liquid-vacuum interface and their diffusivity. These simulations show that each of the cations accumulate at the interface preferentially compared to carbonate. The cation ordering is found to inversely correspond to cation radius, with K being the most likely occupant at the surface, followed by Na, Li, and then the anion. Similar to other studies, the carbonate is found to diffuse more slowly than the cations, but we do observe small differences in diffusion between compositions that present opportunities to optimize ion transport. These results hold consequences for our understanding of ion behavior in molten carbonate salts and the performance of devices employ these electrolytes.

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Section: Methodsmentioning

confidence: 99%

Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface

Lindberg

2019

PeerJ Physical Chemistry

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“…1). This study uses the interaction parameters developed by Tissen and Janssen , sometimes called the JT model, which have been employed for many similar studies of molten alkali carbonate salts and as such provides a robust body of literature for validation and reference Tissen, Janssen & Eerden, 1994;Koishi et al, 2000;Ottochian et al, 2016;Wilding et al, 2016;Roest et al, 2017;Du et al, 2017Du et al, , 2019Ding et al, 2018;Gutiérrez et al, 2018). The JT model employs coulombic interactions with long-ranged interactions described by Ewald summation and Borntype repulsion parameterized from quantum mechanical calculations .…”

Section: Methodsmentioning

confidence: 99%

Peer Review #2 of "Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface (v0.2)"

2019

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The liquid-vacuum interface of molten alkali carbonate salts is studied with molecular dynamics simulations. Three salts comprised of Li x Na y K z CO 3 near their respective eutectic concentrations are considered to understand the distribution of ions relative to a liquidvacuum interface and their diffusivity. These simulations show that each of the cations accumulate at the interface preferentially compared to carbonate. The cation ordering is found to inversely correspond to cation radius, with K being the most likely occupant at the surface, followed by Na, Li, and then the anion. Similar to other studies, the carbonate is found to diffuse more slowly than the cations, but we do observe small differences in diffusion between compositions that present opportunities to optimize ion transport. These results hold consequences for our understanding of ion behavior in molten carbonate salts and the performance of devices employ these electrolytes.

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“…Since cross energy term has little influence on the overall potential energy, it is ignored in the calculation in this study. The Born-Mayer-Coulomb potential function is adopted for non-bonding terms, as shown in Formula (1).…”

Section: Force Fieldmentioning

confidence: 99%

“…Concentrating solar thermal power (CSP) has attracted extensive attention due to its many advantages [1]. In order to overcome the intermittent over time of CSP, thermal energy storage (TES) has been developed in large scale.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation on Magnesium Chloride in Concentrated Solar Thermal Power Generation System

Xie,

Ding,

Xie

et al. 2020

Preprint

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Molecular dynamics simulations of the thermodynamic properties and local structures on molten alkali carbonate Na2CO3

Cited by 38 publications

References 34 publications

Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface

Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface

Peer Review #2 of "Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface (v0.2)"

Molecular Dynamics Simulation on Magnesium Chloride in Concentrated Solar Thermal Power Generation System

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