Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening

Functionalized Polymeric Membranes for CO2 Capture

Reducing CO2 emission and lowering the concentration of greenhouse gases in the atmosphere has quickly become one of the most urgent environmental issues. While a variety of technologies and methods have been developed, the separation of CO2 from gas streams is still a critical issue. Apart from establishing new techniques, the exploration of membrane materials with high separation performance ...

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

Computational Tools for Accelerating Carbon Capture Process Development

INTRODUCTION The U.S. Department of Energy’s Carbon Capture Simulation Initiative (CCSI) was initiated in 2010 to develop and deploy state-of-the-art computational modeling and simulation tools to accelerate the development of carbon capture technology. Recently, the first components of the CCSI Toolset have been deployed and demonstrated for the design and optimization of postcombustion solid ...

A computational investigation on the structural features of alkanolamine solvents for CO2 capture process from power plant flue gas

Modeling and Comparison of Optimized Isotherm Models for H2, N2, CO, CH4 and CO2 Adsorption Using Cuckoo Search Optimization Algorithm

In this study, modeling of hydrogen, nitrogen, carbon monoxide, methane and carbon dioxide sorption on UTSA-16 framework extrudates in the pressure swing adsorption process was carried out. The pure gas adsorption of these gases at the pressure range (0 to 80) bars at (298, 313, and 338) K have also been measured in a fixed bed. Langmuir, Toth, Sips, UNILAN, Virial and Dubinin-Astakhov adsorpti...