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1

Computational Modeling of the Liquid Structure of Grossular Ca₃Al₂Si₃O₁₂ Glass-Ceramics

100%

Senturk Dalgic S., Guder V.

Acta Physica Polonica A

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2016

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vol. 129

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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.

2

High Resolution Density Map as the Visualization of a Larger Time Scale Molecular Dynamics

51%

Karbowniczek P.

Acta Physica Polonica A

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2015

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vol. 127

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issue 6

1644-1648

EN

A method of visualization of two-dimensional systems of particles in a large time scale molecular dynamics with application to the domain reorientation process in 2D Lennard-Jones system is presented. The described processing is general and can be used in comparing experimental results of atomic force microscopy with the results calculated using a computer as well as for predicting new phenomena. Domain reorientation process in 2D Lennard-Jones system approaching equilibrium is presented and confronted with the Fourier analysis of the data obtained for different initial parameters and at different states of aggregation. New border domain features accompanying this process are discussed.

3

Local Structural Features of Metallic Alloys: Ni_{33}Zr_{67} and Ni_{50}Zr_{50}

51%

Khusnutdinoff R.

Acta Physica Polonica A

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2016

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vol. 129

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issue 3

293-296

EN

In this work we present the results of computer simulations molecular dynamics of the metallic alloys: Ni_{33}Zr_{67} and Ni_{50}Zr_{50}. The critical glass-forming temperatures are defined from the behavior change of the Wendt-Abraham parameters of the studied systems. We have found that the increase in the concentration of nickel in the system NiZr leads to displacement of the critical glass-forming temperature in higher temperature region. It is shown that the structural transformations which were observed in the Ni_{50}Zr_{50} system are not related with crystallization processes.

4

The Free Volume of Condensed Phases Confined in a Nanopore as Seen by Computer Simulations and Compared to PALS

51%

Račko D.

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vol. 125

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issue 3

785-788

EN

In this contribution the free volume of glycerol phase confined in a nanopore in a wide temperature range is computed. The computed free volume is compared to the previously computed values in the glycerol bulk. The mean cavity volumes are also discussed with the experimental measurements by positronium annihilation lifetime spectroscopy. The computer simulations show that in the case of the confined glycerol phase the mean cavity volumes are larger than in the simulated bulk, and also the temperature dependence has a different qualitative behavior; the computed data are in agreement with experimental measurements performed for glycerol in a pore of comparable size with diameter 6 nm. The simulations also indicate that an aspect of filling a pore is important for experimentalists. In the case of a perfectly sealed pore the cavity volume is observed to rise with decreasing temperature.

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4 Acta Physica Polonica A

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1 Khusnutdinoff R.

1 Račko D.

1 Senturk Dalgic S.

Computational Modeling of the Liquid Structure of Grossular Ca₃Al₂Si₃O₁₂ Glass-Ceramics

High Resolution Density Map as the Visualization of a Larger Time Scale Molecular Dynamics

Local Structural Features of Metallic Alloys: Ni_{33}Zr_{67} and Ni_{50}Zr_{50}

The Free Volume of Condensed Phases Confined in a Nanopore as Seen by Computer Simulations and Compared to PALS