CO2 Capture
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".
Deadline for manuscript submissions: closed (15 March 2021) | Viewed by 2527
Special Issue Editor
Interests: molecular simulations; homogeneous and heterogeneous catalysis; industrial chemistry; oil and gas chemistry; environmental chemistry; medicinal chemistry; CO2 capture; chemical engineering
Special Issue Information
Dear Colleagues,
CO2 capture technologies are a necessity to reduce the negative effects of global warming. They can be roughly divided in two basic options: CO2 capture from so-called large point and small point sources. Examples of large point sources are power plants and industrial facilities. Small point sources are transportation and residential heating. Large point sources do not only emit a lot of CO2 (~ 60%), but they also emit it in a relatively high concentration (~ 15%), while small point sources are very distributed but still account for ~40% of CO2 emissions. The two types of CO2 emissions do also require at least two types of technology, as CO2 capture from large point resources can be done best at the source to profit from the high CO2 level and CO2 capture resulting from the small point sources can only be done directly from air at a level ~400 ppm of CO2, depending on the actual season. Thus, the overall energy requirements for the two types of CO2 capturing processes are entirely different. For direct air capture of CO2, it should be kept in mind that apart from the low CO2 level, the amount of water adsorbed or evaporated in a DAC process easily dominates the overall energy requirements, thus leading to additional constraints in materials potentially suitable for CO2 capture. Finally, to become economically feasible, the lifetime and maintenance requirements of such technologies are crucial and deactivation by off gas or atmospheric components should be anticipated. A lot of research on many different materials for CO2 capture has already been carried out, and for a few cases, pilot-plant types of studies are being carried out. A huge challenge is to evaluate the different materials for the various applications. Thanks to the rise and cheapness of computational power and the availability of adequate software, molecular simulations in their wide variety can be a technology-enhancing tool as a language to translate chemical language and descriptions into quantitative chemical engineering data, allowing accurate process development and (economic) evaluation. The present Special Issue is aimed at covering an overview of CO2 capturing chemistry and materials wherein molecular simulations either for kinetic or thermodynamic data can be used to evaluate their process potential from a chemical engineering point of view.
Prof. Dr. Wim Buijs
Guest Editor
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Keywords
- adsorption
- desorption
- enthalpy
- entropy
- rate
- equilibrium
- partition
- diffusion
- molecular mechanics
- quantum mechanics
- molecular dynamics
