OpenFoam is a freely available open source package, widely used in CFD, facilitating the development of custom open source CFD NWT software for WSI problems, including modeling WEC. OpenFoam includes a large number of models, advanced gridding routines and parallelization …

What is OpenFoam ? Read More »

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Hello all! In my previous blog post, I described the procedure we follow to calculate the thermal conductivity of damaged Tungsten. This will be my final blog post, and I will share my results. I investigated the thermal conductivity of …

Results and Concluding Remarks Read More »

Participating in this program was a very rich experience for which I am very grateful. It was a pleasure knowing my mentors and Tanya, my project partner. Throughout the whole summer Dr. Gall helped us a lot in creating the …

At the end of this chapter Read More »

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The microscopic world is alive! Thorium (green balls) and Carbon (brown balls) atoms frantically move in the potential novel nuclear fuels material

Thorium sesquicarbide (Th2C3) is a potential candidate as a nuclear fuel for generation IV advanced reactors. The microscopic structure of this compound is shown in the figure. Physicists call that cube unit cell of the material, i.e. the smallest portion …

And yet they moves! Read More »

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In this blog post, I will share with you the ideas and goals behind the project 2203 “Neural networks in chemistry- Search for potential drugs for Covid-19“. As the title suggests, we will work on finding potential drugs for Covid-19 …

Developing new drugs for COVID-19 using artificial neural networks? Read More »

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In my last update, I mentioned that I applied PCA for all datapoints and the results. But I have hidden an important detail for this post 😉 When we added the explained variance percentages as a result of PCA, we …

Welcome to the Node Level PCA! Read More »

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As I explained both the methods used as well as the field of application of my project in my last two blog posts, I now want to gather all the information and finally describe which simulations were carried out by …

Putting it all together – simulating irradiation damage and computing thermal conductivity Read More »

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What is LSTM and why did we choose to use LSTM? LSTM, or long-short term memory, is an artificial neural network model that can process data sequences. This is especially important for time series prediction, as LSTMs can remember long …

LSTM for Time Series Prediction Read More »

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In my previous blog post, I mentioned using classical molecular dynamics implemented in LAMMPS. Let’s dig a little into the procedure and learn how we calculate the thermal conductivity of damaged Tungsten. Although there are a massive collection of things …

Simulating the Damaged Tungsten for Thermal Conductivity Read More »

OpenFOAM is a widely used CFD toolbox in academia and industry. It is also used to solve HPC problems related to fluid dynamics. However, some problems can take too much time to execute. For computation-heavy problems, parallel programming can dramatically …

Parallel Programming in OpenFOAM Read More »

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In my project “Heat transport in novel nuclear fuels“, as mentioned in the previous blogs, it is studied the influence of carbon atoms in uranium and thorium compounds in their heat transport. So, in the last weeks of this Summer …

Results on a possible new nuclear fuel Read More »

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Hello, and welcome back to my blog! Since I published my first blog post, where I introduced this project, I have been learning about genomics and how to analyze DNA on a High Performance Computing cluster. My work has revolved …

How to Analyze a Genome Read More »

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Permafrost is an issue that has recently resurfaced in the global media, due to the climate change effects. In short detail, permafrost is part of the ground that continuously remains below 0 °C (32 °F) for a few years, located on land or …

What is actually Permafrost ? Read More »

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Hello everyone. It’s been a while since my previous post since PRACE SoHPC kept me busy! Before introducing my project to you, I would like to explain some basic concepts to clarify in advance some ambiguous scientific stuff you are …

Lattice Quantum Chromodynamics demystified Read More »

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Navier-Stokes equaations in vector form

Computational Fluid Dynamics (CFD) is a branch of fluid mechanics that approximates the time-dependent partial differential equations numerically (PDE) that dictate fluid flows, the Navier-Stokes equations. The Navier-Stokes equations describe phenomena we encounter in our daily lives. Ranging from the …

Computational Fluid Dynamics with FEniCSx in the HPC world Read More »

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Grafana Dashboard

Introduction Computer programs usually runs on a single core on a processor (CPU).But in order to run physics simulation and some others big computations programs in a reasonable time we have to use many cores simultaneously on a supercomputers.However it …

What’s going on in my program ? Read More »

If you were to investigate the interaction of two atoms, where would you start? Let’s start thinking of the most uncomplicated atom, Hydrogen. Well, the most fundamental thing we know about them is that they obey the Schrödinger equation. Here …

How would you model a nanoscale atomistic simulation? Read More »

You may wonder how can we study and, more importantly, predict a material feature such as mechanical stability, thermal conductivity and so on. The answer is: solve the Schrodinger equation! Simple right? Right? … Well not that easy. The most …

What do we want to know about a solid? Read More »

How are the materials made? How do electrons and ions arrange in a stable structure? Is your material a metal or an insulator? Is it opaque or transparent? Finally, is it a good nuclear fuel? Density Functional Theory (DFT) is …

Density Functional Theory – What is it? Read More »

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So, what is Kokkos? Modern high performance computers have diverse and heterogeneous architectures. For applications to scale and perform well on these modern architectures, they must be re-designed with thread scalability and performance portability as a priority. Orchestrating data structures …

An introduction to Kokkos Read More »

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