PFCC at 2024 AIChE Annual Meeting
PFCC will be exhibiting at 2024 AIChE Annual Meeting, October 27 – 31, 2024. Please see below for details of the exhibit.
Exhibition and booth information
Expo hours : Sunday, October 27 – Thursday, October 31, 2024
Location : San Diego Convention Center, Hilton San Diego Bayfront
Booth : 827
Presentation information
SESSION SELECTION : Industrial Applications of Computational Chemistry and Molecular Simulation
Presentation date and time : Monday, October 28, 2024 9:30 AM – 9:50 AM (Local time)
Room : Sapphire Ballroom E (4, Hilton Bayfront)
Title : Investigation of Pd-based alloy membranes for hydrogen separation: an application of a universal neural network potential
Abstract:
Pd-based alloy membranes for hydrogen separation are highly efficient and offer several practical advantages over traditional methods like pressure swing adsorption or cryogenic distillation. However, the use of palladium (Pd), a rare and expensive metal, along with its reactivity with certain gas mixture components, poses significant challenges. To address these issues, Pd alloys have been extensively explored in the literature.
In our work, we investigate the surface composition and structures of Pd-based alloys and their impact on the adsorption of gas species on metallic membranes. We apply our proprietary universal neural network potential, called Preferred Potential (PFP), to perform the necessary atomistic simulations. One of the key advantages of using PFP is its ability to simulate chemical reactions with near-DFT accuracy on much larger systems and at much higher speeds.
We examined the surface segregation behavior of the alloys as a function of temperature and composition using Monte Carlo simulations. We found pronounced segregation of Ag and Au in fcc Pd3Ag(111) and Pd3Au(111), respectively, but partial Pd segregation in Pd3Pt(111). Additionally, the segregation behavior was altered by the presence of adsorbate species and absorbed hydrogen in the bulk phase. These findings align with previously known facts in the literature.
We also use a combination of Monte Carlo and molecular dynamics simulations to explore the dynamics of gaseous species and surface metal atoms. This approach revealed that hydrogen atoms are adsorbed and diffuse much more rapidly in the bulk phases of pure Pd compared to the selected alloys under investigation. Furthermore, we conducted quantitative comparisons of the adsorption and diffusion properties of hydrogen across various compositions.
The outcomes and techniques presented in this study provide important insights into the design of Pd-based alloy membranes and offer a detailed method for evaluating their performance with atomistic precision.
Presenter
Taku Watanabe
Taku Watanabe, PhD. is a Principal Researcher at Preferred Computational Chemistry Inc. He earned his Ph.D. in Materials Science and Engineering from the University of Florida and did postdoctoral research in Chemical Engineering at Georgia Institute of Technology. In 2012, he joined Samsung R&D Institute Japan and dedicated his career for all-solid-state battery research for nearly eight years. His current research interest extends to battery materials, nanoporous solids, surface science, and the application of machine learning technology to computational chemistry in general.
For more information(External Site) -> 2024 AIChE Annual Meeting
