Shell-NOMAD Collaboration Creates a Virtual Reality Experience for Materials Design

The virtual reality viewer developed by NOMAD can be used to display crystal structures, molecular dynamics simulations, Fermi surfaces and electron densities. The viewer also accepts the crystal structure information provided by the Encyclopedia, providing direct view of the structure in all supported platforms. Displaying molecular dynamic simulations in virtual reality allows researchers to vividly visit the femptoscale and provides a successful teaching and PR tool. Hardware support encompasses from room-sized CAVE-like environments to consumer devices such as HTC Vive, Samsung GearVR and Google Cardboard. Shell took advantage of the capabilities of the viewer to show molecular dynamics simulations in the HTC Vive.

Shell Technology Center Bangalore, the 3rd technology hub for Royal Dutch Shell after Amsterdam and Houston, was inaugurated on 31st March, 2017. The inauguration saw the presence of distinguished guests from Indian Industry, Academia, Government and senior leadership of Shell coming together.

At the event, an experience zone was set up where Shell researchers demonstrated their work on cutting-edge technologies for current and future Shell products. Teams of researchers from the Computational Center of Expertise (Computational Materials Science) showcased their ongoing work on new materials design for New Energies, including materials that aid conversion of Methane to value-added products. The team of researchers comprising of Shell Computational Materials Scientists Dr. Foram Thakkar, Dr. Sudip Roy, along with machine learning expert Dr. Praveen Pankajakshan showcased a Virtual reality (VR) experience to explain the trajectories of a moving Hydrogen atom in a membrane material for Hydrogen separation.
This VR experience was created in close collaboration with NOMAD researcher Dr. Rubén García Hernández (LRZ), who helped convert trajectory files from Shell materials simulations into VR-readable formats.

As Suchismita Sanyal, Team Lead, Computational Materials Science, Shell explained,

The experience of moving through a material along with other atoms was one that senior Shell leaders, as well as invitees from Indian academia and industry, greatly appreciated. It became one of the highlights of our experience zone, and helped us tell the materials development story better. What was even more amazing was that all this was delivered over a couple of phone calls and e-mail exchanges with NOMAD & Shell collaborators, within just 6 weeks. Thanks to all for the connections Shell researchers made via NOMAD and Rubén's timely help in getting the VR setup rolling for Shell Computational Center of Excellence.”