Our project addresses the critical challenge of modelling point defects in rutile, a titanium dioxide polymorph crucial for environmentally friendly energy conversion. By leveraging defect chemistry, our goal is to understand and modify rutile properties for enhanced applications such as solar-driven water splitting for clean hydrogen production.
We developed an integrated technology solution that optimizes the computational process for rutile research. Users input parameters into our system, which then interfaces with the GSL GNU scientific library through our developed API. The library processes the data and converts it to JSON format. Plotly, a powerful visualization tool, translates this data into efficient 2D and 3D graphs, aiding in real-time interpretation. Our modular system ensures adaptability for other oxide materials, fostering versatility in materials engineering technologies.
Our technology resolves challenges related to delayed data visualization and calculation errors in rutile research. By seamlessly integrating data processing and visualization, researchers can now efficiently interpret complex calculations in real-time. This advancement enhances study accuracy, allowing researchers to focus on the core aspects of their research.
This project yields substantial benefits by streamlining rutile research, reducing computational hurdles, and enhancing visualization efficiency. The seamless integration of technologies not only facilitates a deeper understanding of material properties but also paves the way for broader applications in oxide materials research. Through this endeavour, we’ve gained insights into optimizing computational workflows for impactful scientific investigations.