هشتمین وبینار شاخه فیزیک محاسباتی و ششمین وبینار شاخه ماده چگال انجمن فیزیک ایران، به‌صورت مشترک روز چهارشنبه ۲۹ اردیبهشت ماه ۱۴۰۰ ساعت ۱۵ عصر برگزار خواهد شد. دکتر آروین کاکه‌خانی، از دانشگاه پنسیلوانیا سخنرانی خود را با عنوان

“Tacking Fundamental Challenges in Catalysis via Computational Materials Physics & Chemistry”

در این وبینار ارائه خواهند کرد. در چکیده این سخنرانی آمده است:

Recent advances in theoretical catalysis have provided a solid framework to understand the catalytic properties of a broad class of materials. Specifically, the development of the scaling relationships between the energetics of reactions intermediates, products, and various transition states has allowed for a more straightforward and algorithmic materials design process to create better catalysts for specific reactions. Nevertheless, such scaling relationships constrain the materials design space and cause important reactions to lack efficient catalysts despite many years of experimental effort in the field. Here, I show how by using computational techniques, chemical/physical intuition, and combining different materials properties synergistically, one can tackle such fundamental constraints. Via connecting multiple disciplines, from computational materials physics to chemistry and chemical engineering, one can develop innovative solutions that can move us beyond the limitations caused by the Sabatier Principle and the scaling relations. My talk will revolve around such fundamental topics in catalysis and cover multiple topics from dynamic ferroelectric catalysis to selective direct methane to methanol, one of the long-standing challenges of the catalytic sciences since the last century.