Modeling for the study of thermophysical properties of metallic nanoparticles

Abstract

Successful description and explanation of thermophysical properties at the nano level is a task of great challenge even yet today. Although great effort has been made by pioneer workers and scientists in this field but still the exact model for the prediction and explanation of these properties is lagging. In the current work, we have proposed a new model to calculate the thermophysical properties like specific heat, melting enthalpy, and melting entropy of nanomaterials, which are calculated with the help of a cohesive energy model including shape effect in addition to structure of materials at the nano level. The relaxation factor due to the dangling bond at the surface of nanoparticles is taken under consideration. The obtained results using this model is fully consistent with the available experimental findings for the above said thermophysical properties for silver (Ag), copper (Cu), Palladium (Pd), Aluminium (Al), and Indium (In). This encouraging idea has also been used to predict the nature of variation of above mentioned important thermodynamic properties of other materials at their nano level.

Theoretical Prediction for Band Gap of Semiconducting Nanoparticles

“…The surface enclosed by a nonspherical nanoparticle is (απD 2 ) and the contribution to it by a surface atom being (πd 2 /4), the number of the atoms forming the surface N = 4𝛼( 𝐷 2 𝑑 2 ⁄ ). Thus, we get [31,32] 4…”

Experimental Study of Cu Nanoparticles Loading and Temperature Effects on the Thermophysical Properties of SAE10W oil: Developing a New Mathematical Correlation

“…The enhancement in thermal conductivity, however, is not as apparent at lower volume concentrations. In the study conducted by Jaiswal et al [26] and Jaiswal and Pandey [27,28], a model was developed to predict the thermophysical properties of nanometals, taking into account shape effects and nano-scale material structure. Furthermore, their research explored the influence of shape and size on the thermal conductivity of metallic nanoparticles.…”

Noble Metal Nanoparticles Networks Stabilized by Rod‐Like Organometallic Bifunctional Thiols

“…A great contribution to the ability to modulate nanomaterial properties, as well as to stabilize the nanosystems, arises from their surface functionalization with appropriate organic molecules [4–6] . At the nanoscale, surface atoms exhibit incomplete valence since they are only bound to the internal atoms, thus keeping external sites available for interacting with appropriate ligands/functionalizing agents to prevent irreversible aggregation of colloidal nanoparticles [7,8] . Excellent stability towards aggregation can be achieved via thiols and thiol‐derivatives capping agents, due to the strong affinity of thiol moieties for transition metal surfaces, giving rise to stable metal‐sulfur (M−S) linkages [9] .…”

“…[4][5][6] At the nanoscale, surface atoms exhibit incomplete valence since they are only bound to the internal atoms, thus keeping external sites available for interacting with appropriate ligands/functionalizing agents to prevent irreversible aggregation of colloidal nanoparticles. [7,8] Excellent stability towards aggregation can be achieved via thiols and thiol-derivatives capping agents, due to the strong affinity of thiol moieties for transition metal surfaces, giving rise to stable metal-sulfur (MÀ S) linkages. [9] Furthermore, ligands choice strongly influences size and shape of MNPs.…”