[Young Researchers Only] Modeling Elementary Process Of X-ray Irradiation – Pinching A Glass And Change Your “Glasses” || An Elephant In The Room: CO2 Capture In CALF-20 And Adsorption Potential Theory - Takumi NAGASAWA || Pablo GRISANTI (PhDs, PSM)

Modeling Elementary Process Of X-ray Irradiation – Pinching A Glass And Change Your “Glasses”

Takumi NAGASAWA - (PhD, PSM)

Glasses are ubiquitous materials, found everywhere in our daily lives. A striking feature of glasses is their disordered structure: like liquids they lack periodicity, yet resemble crystals in their rigid solidity. One particularly interesting topic is the mechanical response of glasses, where disorder and solidity interplay. Recently, a new type of mechanical perturbation—X-ray irradiation—has been proposed experimentally. The underlying elementary process is hypothesized to be the stochastic creation of defects, yet microscopic confirmation remains elusive. In this presentation, I will introduce the foundation of glass physics and then discuss the modeling of this elementary process, described as “pinching a glass.”

An Elephant In The Room: CO2 Capture In CALF-20 And Adsorption Potential Theory

Pablo GRISANTI - (PhD, PSM)

Ecological concerns have driven growing interest in CO₂ capture and storage technologies. Nanoporous materials are a promising solution in this field, particularly the so-called Metal-Organic Frameworks (MOFs), which show structural versatility and tunable properties. However, under realistic conditions these materials have to deal with the presence of water, which is detrimental for the adsorption process.

In this work, Grand Canonical Monte Carlo (GCMC) simulations are employed to study the CO2 adsorption and its competition with water in CALF-20, a recently proposed MOF with notable potential. Furthermore, a century-old adsorption theory is revisited to provide deeper insight into the adsorption mechanisms.