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Size Dependent Properties of Hollow Gold Nanoparticles: A Theoretical Investigation

100%
Senturk Dalgic S.
Acta Physica Polonica A
|
2016
|
vol. 129
|
issue 4
531-534
EN
A new kind of nanostructures with the negative curvature defined as the hollow ones have recently used in biomedical applications. In this work, an analytic model was developed to compute the size-dependent properties of spherical hollow gold nanoparticles in shell-core-shell configuration. This model has established to calculate the cohesive energies based on the surface energy consideration depending on sizes of inner and outer surfaces of hollow nanoparticles. The size and geometry of the model particles have been obtained by using the stability diagram and the collapsing mechanism was studied by molecular dynamics simulations. The model has been also applied to the hollow particles within unstable and half stable geometry. The predicted results have been compared with each other and those obtained by solid ones. The theoretically predicted size dependent properties are consistent with experimental observations and the hollow quantum dot calculations. Thus, an atomistic insight into the size effect on the cohesive energies of hollow nanoparticles has been presented.
2
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Thermodynamic Properties of Potassium Oxide (K₂O) Nanoparticles by Molecular Dynamics Simulations

63%
Guder V., Senturk Dalgic S.
Acta Physica Polonica A
|
2017
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vol. 131
|
issue 3
490-494
EN
Potassium oxide (K₂O) is a reagent for testing the presence of other compounds in chemical reactions. It is also used in compounding cement and in glass making. However properties of K₂O in nanoscale are still unclear. In this work, thermodynamic properties of spherical K₂O nanoparticles have been investigated. Size dependent cohesive energy, melting point and glass transition temperature have been computed for different sizes of K₂O nanoparticles by molecular dynamics simulations. Thermal expansion coefficients of nanoparticles at zero pressure and various temperatures have been also calculated. Melting point depression for K₂O nanoparticles was determined. The significant change in cohesive energy was obtained for particles smaller than 5.4 nm. The presented model is successful in understanding the size-dependent thermodynamics of spherical K₂O nanoparticles. Theoretical investigations of the thermal properties of K₂O nanoparticles have not been presented previously.
3
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Computational Modeling of the Liquid Structure of Grossular Ca₃Al₂Si₃O₁₂ Glass-Ceramics

63%
Senturk Dalgic S., Guder V.
Acta Physica Polonica A
|
2016
|
vol. 129
|
issue 4
535-537
EN
In this work, we present an atomistic model to simulate the structural and some thermodynamic properties of biomaterials as a test case of grossular glass-ceramics. The potential model used in our simulations included short range Born-Mayer type forces and long-range Coulomb interactions. We modelled the atomistic structure of grossular using the different structural optimization methods in conjunction with molecular dynamics simulations. The calculated values of the lattice constant, bulk modulus, elastic constants and cohesive energy are in reasonable agreement with experimental measurements and previous data. The melting point of grossular produced from a volume of the heating process is in a good agreement with literature. Comparison of the predictions of partial pair distribution functions and available experimental data shows that this model has simulated the liquid structure of grossular reasonably well.
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