Publications de Johanna Maria Huck

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Aliaksandr Yakutovich, Berend Smit, Daniele Ongari, Johanna Maria Huck, Kathryn Suzanne Deeg, Christoph Leopold Talirz, Daiane Damasceno Borges, Nakul Rampal

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...

2020

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Johanna Maria Huck

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Cutting the cost of carbon capture: a case for carbon capture and utilization

Berend Smit, Johanna Maria Huck, Lennart Joos

A significant part of the cost for carbon capture and storage ( CCS) is related to the compression of captured CO2 to its supercritical state, at 150 bar and typically 99% purity. These stringent conditions may however not always be necessary for specific ...

Royal Soc Chemistry2016

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Berend Smit, Rocio Mercado, Johanna Maria Huck, Hui Wang

Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

American Chemical Society2015

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Berend Smit, Johanna Maria Huck, Lennart Joos

Carbon capture & sequestration (CCS) could reduce CO2 emissions from large fossil-fuel power plants on the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be ...

Royal Society of Chemistry2015

Evaluating different classes of porous materials for carbon capture

Berend Smit, Johanna Maria Huck

Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to ef ...

Royal Soc Chemistry2014