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Temperature dependence of the optical properties of silicon nanocrystals

Marios Zacharias and Pantelis C. Kelires from Cyprus University of Technology were allocated 500,000 CPU hours to support first-principles calculations of temperature-dependent optical properties of silicon nanocrystals (SiNCs),also known as silicon quantum dots. Their findings elucidate the physical mechanisms controlling the temperature dependence of the photoluminescence onset of this intriguing class of materials under different passivation conditions.
They also demonstrate for the first time the influence of Si-Si strained bonds on the electronic structure and quasidirect optical absorption of SiNCs. These results is of paramount importance to a large community of condensed matter theorists and experimentalists working on the efficiency optimization of next generation solar cells and silicon-based photonics.
Their results were published in the journal of Physical Review B.

Computation of the linear and nonlinear optical properties of graphenes and carbon nanotubes

Dr. Manthos Papadopoulos’ group from the National Hellenic Research Foundation in cooperation with others scientists from France, Slovakia and Norway were awarded 200,000 CPU hours and 5,000 GPU hours upon Cy-Tera to perform a series of demanding and innovative calculations for the linear and non-linear optical properties of graphenes and carbon nanotubes so as to provide more accurate results than those currently available and at a lower computational cost. This study was important, as the systematic computational study of their molecular (hyper) polarizabilities could provide an insight on the structure-property relationship of nano-derivatives. These systems could compose the fundamental building blocks for the development of materials greatly needed by the photonic industry.

3D Simulations of Jittering-Jets in Core-Collapse Supernovae

Professor Noam Soker and his PhD student were awarded 200,000 CPU hours on Cy-Tera to study the connection between jets and core-collapse supernovae explosions of massive stars using 3D gas dynamic numerical simulations to examine the physical properties and conditions for successful explosions.
This computational time was used to simulate the new and novel “Jets Driven Feedback Mechanism Model” which seeks to explain the reason as to why massive stars explode at the end of their life, something very important as new surveys reveal previously unknown types of supernovae which require new models to be correctly explained.

Simulations for swimming biologically inspired robots

Professor Ekaterinaris’ group were allocated 200,000 CPU hours and performed computational fluid dynamic techniques on time‐varying geometries, specifically for motions that reflect biological aquatic swimming. The group investigated the forces acting upon different types of arms which could be used upon an aquatic swimming robot. With nine publications prepared as a result of this allocation, their work will contribute to the development of future bio-inspired robotic devices.

Discontinuous Galerkin discretizations over two Production calls

After a successful 1st production call application, Professor Ekaterinaris’ group was also successful with their 2nd production call application. Using high order accurate discontinuous Galerkin discretization to model complex shocks dominated with hypersonic flows and the transport of the reactive species arising from the dissociation of oxygen and nitrogen, a refinement procedure was used to accurately represent the complex flow structures generated.
Such numerical simulations are important as they are expected to play a key enabling role in the design and evolution of concepts for the next-generation space vehicles. Results of this application can help achieve a better understanding of chemical dissociation and radiation processes for high-speed high enthalpy re-entry hypersonic flows where chemical reactions and non-equilibrium phenomena including flow transition and turbulence play a major role for thermal protection of space vehicles.

Pressure-velocity coupled high performance CFD modelling

After an unsuccessful 1st LinkSCEEM/Cy-Tera production call application where preparatory access was granted, Professor Gelfgat’s group from Israel were successful with their second production call application.
Modelling unavoidable instabilities in the course of transition to turbulence using lid-driven 3D cavities and convection in rectangular 3D boxes configurations, simulations were carried out to allow for experimental and computational results for the development of code based on multi-frontal direct sparse solvers. The code and results of this project can also be useful in various fields of Mechanical Engineering such as drag reduction, renewable energy problems and manufacturing of high-quality materials.7