Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles

Leonardi, Erminia, Floris, Andrea, Bose, Sankhadeep and D'Aguanno, Bruno (2020) Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles. ACS Nano, 15 (1). pp. 563-574. ISSN 1936-0851

Full content URL: https://dx.doi.org/10.1021/acsnano.0c05892

Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles
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The specific heat behaviour in bulk nanomaterials (NMs) obtained by adding nanoparticles to pure suspending media has attracted a lot interest in recent years. Controversial results about NMs specific heat (cp) have been reported in literature, where nanoparticles (NPs) of different sizes and materials were suspended in solid and liquid salts, at different concentrations and temperatures. However, a unified picture explaining the cp enhancements and diminutions by adding NPs to pure salts is still missing. In this work, we present a general theoretical thermostatic model aimed at describing the cp behaviour in two-component ionic bulk nanomaterials containing NPs. The model, designed to work in the dilute regime, divides the NM in three regions: bulk suspending medium (SM), nanoparticles, and interface regions. It includes the effects of temperature, NPs size and NP concentration (mass fraction), allowing to calculate cp variations with respect to the pure SM and the ideal NM (where NP and SM are assumed to not interact). We then use the model to interpret results of our classical molecular dynamics simulations, which we perform in the solid and liquid phases of NMs representative of three different classes, defined according to the atomic interactions at the interface. The analysis reveals non-trivial and competing effects influencing cp, such as system-dependent atomic
rearrangements at the interface, vibrations of the NP as a whole and cp variations coming from the individual NP and SM specific heats. Our study contributes to the interpretation of past controversial results and helps in designing NMs with improved thermal properties, which is highly relevant for industrial applications in thermal energy storage and renewable energy production.

Keywords:nanomaterials, classical molecular dynamics, concentrated solar power, molten salts, thermal energy storage, renewable energy
Subjects:F Physical Sciences > F100 Chemistry
H Engineering > H311 Thermodynamics
F Physical Sciences > F200 Materials Science
F Physical Sciences > F320 Chemical Physics
F Physical Sciences > F170 Physical Chemistry
F Physical Sciences > F140 Environmental Chemistry
F Physical Sciences > F110 Applied Chemistry
F Physical Sciences > F343 Computational Physics
H Engineering > H800 Chemical, Process and Energy Engineering
Divisions:College of Science > School of Chemistry
ID Code:43355
Deposited On:15 Dec 2020 09:13

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