A study of solidification on binary eutectic system with moving phase change material

Chaurasiya, Vikas; Rai, K.N.; Singh, Jitendra

doi:10.1016/j.tsep.2021.101002

Cited by 15 publications

(1 citation statement)

References 23 publications

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“…No data on MD simulations of composite solid electrolytes with quaternary ammonium salts have been reported yet. Some efforts have been made to analytically solve the problem of crystallization of twocomponent systems, but they do not answer the question of increasing the ionic conductivity of organic salts in the composite [39][40][41].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamic simulation of the [N(C₄H₉)₄]BF₄ / (110) α-Al₂O₃ interface

Gainutdinov,

Uvarov

2023

Chim.Tech.Acta

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The structure and transport properties of the pure salt [N4]BF4 and this salt located in the contact with the (110) surface of a-Al2O3 were studied using a MD computer simulation in order to reveal the effect of the salt/oxide interface on the structure and properties of the salt. The radial distribution functions of the ions and their mean square displacements were analyzed as a function of the temperature during the cooling of the salt. It was found that in all the cases anions are more mobile than cations. The molten phase of [N4]BF4 tends to crystallize at temperature 420 K which is close to the experimental melting point. The salt located in the [N4]BF4/(110)Al2O3 interface exhibits high values of anion self-diffusion coefficients which are higher by 1.2–2 orders of magnitude than in pure salt. This effect is likely to be caused by the formation of a layered atomic structure located within a characteristic thickness of 5 nm. Despite the structuring, the structure of the salt is amorphous, no crystallization-related effect is observed. The results of MD simulations agree with the experimental effect of the conductivity enhancement observed previously in [N4]BF4-Al2O3 nanocomposites.

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Section: Introductionmentioning

confidence: 99%