We build a platform incorporating differentiable programming into ab initio molecular dynamics leading to a performant high-throughput computational sceening system for new materials identification.
One important application we focus on is carbon capture technologies. Rotor & amine scrubbing are very efficient but require large installations. Membrane capturing technology is compact, absorbing CO2 at relatively low pressures and ambient temperature. Therefore, it is more convenient to use in many scenarios, such as gas leaks capturing in geological storages.
However, improvement on membrane technology is required as only 60% effectiveness is attained as of now. This can be addressed with the design of materials that are incorporated into membrane's core, which is the challenge we are tackling with our platform.
- Joint work with Eugen Kadilenko (NSU), Adjoint Sensitivty Method for Kohn-Sham Equations, 2023, Supplementary material.
(c) 2023 GrinisRIT ltd. and contributors