2024 AIChE Annual Meeting 出展のお知らせ

PFCCは 2024年10月27日（日）～10月31日（木）に開催される「2024 AIChE Annual Meeting」に出展します。出展内容は、以下ご参照ください。

展示会&ブース概要

展示期間 : 2024年10月27日（日）～ 10月31日（木）

開催場所 : San Diego Convention Center, Hilton San Diego Bayfront

ブース : 827

プレゼン情報

SESSION SELECTION : Industrial Applications of Computational Chemistry and Molecular Simulation

講演日時 : 10月28日（月）9:30 AM – 9:50 AM (Local time)

講演会場 : Sapphire Ballroom E (4, Hilton Bayfront)

タイトル : Investigation of Pd-based alloy membranes for hydrogen separation: an application of a universal neural network potential

概要：
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.

発表者

渡邊卓

フロリダ大学でMaterials Science and Engineeringの博士号を取得後、ジョージア工科大学で化学工学の研究員として勤務。
2012年に株式会社サムスン日本研究所に入社し、全固体電池の研究に約8年間従事。
現在は、バッテリー材料、ナノポーラス固体、表面科学、そして計算化学における機械学習技術の応用といった研究に取り組む。