Session: 16-01-01: Government Agency Student Poster Competition

Paper Number: 150640

150640 - Enhancing Molecular Dynamics Visualization: Integrating Ovito With Blender Through Blemd 

Visual representation of data is crucial in scientific publications for elucidating complex phenomena in an easily understandable and compelling manner.  In the realm of molecular dynamics (MD) simulations, graphical figures are especially vital for effectively communicating the intricate structures of simulations and the purposes of various simulation components.  The current industry-standard tool OVITO offers the user extensive analytical capabilities for interpreting MD systems and simulation data, but falls short in the realm of advanced 3D graphical visualizations, an area where purpose-built 3D software applications like Blender excel.

To bridge the gap between powerful analysis and complex, sophisticated visualizations with state-of-the-art 3D shading technology, we introduce BleMD; a plugin  that enables the seamless import of MD simulations into blender and provides powerful tools for MD systems’ further manipulation and presentation.  With BleMD, atoms can be rendered using properties imported from simulations, computed from OVITO, or analyzed within the Blender interface.  This integration allows for extremely detailed visualization of data-rich phenomena, leveraging Blender’s exact and sophisticated control over visual properties of the rendered atoms including color, transparency, emissivity, reflectivity, size, and more.  BleMD supports the use of arbitrarily complex expressions to drive individual or collective properties of the rendered atoms providing researchers with the flexibility to create highly dynamic, detailed visualizations driven by the data of the MD system.  This capability enhances the clarity and depth of MD simulation visualizations, facilitating a better understanding of the underlying scientific concepts.

One application of BleMD is in the study of void nucleation within materials.  Void nucleation is a critical phenomenon in material science, driving damage mechanics like spalling.  Using BleMD, researchers can create high-resolution, three-dimensional visualizations that clearly show the process of void nucleation at the atomic level.  With BleMD driving Blender’s powerful interpolation and animation tools, MD data can be mapped and precisely interpolated to capture detail that would otherwise be missed, providing insights into the processes of void nucleation, growth, coalescence, and eventual failure.

The BleMD interface is designed to be familiar to users of OVITO.  By incorporating similar tools and language, BleMD allows researchers to manipulate Blender with the same efficiency they have in OVITO, largely mitigating the difficulty of learning a new software.  BleMD users are also given the option to import OVITO python scripts to further augment BleMD’s rich data analysis capabilities.  This compatibility ensures users can take full advantage of both OVITO’s analytical tools and Blender’s advanced visualization and animation capabilities without a steep learning curve.

By providing these sophisticated tools within a user-friendly and familiar interface, BleMD empowers MD researchers to produce high-quality, informative visual content which will directly contribute to the impact their scientific publications have on their readers.  The ability to generate such rich visualizations not only aids in the clearer presentation of complex data but also enhances the aesthetic appeal of the research, broadening its reach and influence.

Presenting Author: Jackson Plummer Iowa State University

Presenting Author Biography: Jackson Plummer is an undergraduate research assistant at the Solids Mechanics Research Group under Dr. Brandon Runnels at Iowa State University. Jackson is a Junior in Aerospace Engineering at Iowa State and their research interests broadly include material modeling, damage mechanics, solid rocket propulsion, and machine learning.

Authors:

Jackson Plummer Iowa State University
Brandon Runnels Iowa State University