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Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

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A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

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Amine Functionalization in Porous Adsorbents for Carbon Capture and Conversion

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Metal-organic Frameworks (MOFs) are a class of crystalline porous materials with exceptionally high surface area, chemical tunability and stability. Due to alarming CO2 emission and global concern, research is focused on developing porous materials like MO ...

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A data-science approach to predict the heat capacity of nanoporous materials

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Balázs Álmos Novotny, Seyedmohamad Moosavi, Daniele Ongari, Mehrdad Asgari, Andres Adolfo Ortega Guerrero, Özge Kadioglu

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most m ...

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Organic Chemistry and Synthesis Rely More and More upon Catalysts

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A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published with a new textbook Wiley-VCH, "Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis", with a foreword from the late Roberts H. Grubbs. The book demo ...

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Development of metal-organic frameworks based on N-heterocyclic ligands

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Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

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The capture technology matters: Composition of municipal wastewater solids drives complexity of microbial community structure and volatile fatty acid profile during anaerobic fermentation

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The production of volatile fatty acids (VFAs) represents a relevant option to valorize municipal wastewater (MWW). In this context, different capture technologies can be used to recover organic carbon from wastewater in form of solids, while pre-treatment ...

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An All-Digital 1 Mbps, 57 pJ/bit Bluetooth Low Energy (BLE) Backscatter ASIC in 65 nm CMOS

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We present an all-digital application specific integrated circuit (ASIC) that implements Bluetooth Low Energy (BLE)-compatible backscatter communication. The ASIC was fabricated in a 65 nm CMOS process and occupies an active area of 0.12 mm(2) while consum ...

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Magic clusters are better together

Raffaella Buonsanti

Hybrid materials constructed from the assembly of inorganic building blocks and organic linkers have shown unique properties and applications. Superstructures of semiconductor magic-sized nanoclusters linked by diamines now join this class of materials. ...

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A Two Step Postsynthetic Modification Strategy: Appending Short Chain Polyamines to Zn-NH2-BDC MOF for Enhanced CO2 Adsorption

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Functionalizing metal–organic frameworks (MOFs) with amines is a commonly used strategy to enhance their performance in CO2 capture applications. As such, in this work, a two-step strategy to covalently functionalize NH2-containing MOFs with short chain po ...

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Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

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Metal-organic frameworks(MOFs) are promising materials for photocatalytic applications. MOFs modular and porosity structure provides a platform to assemble photo-active and catalytic-sites building block units that can offer unique photo-physics. This feat ...

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