Beschreibung
We herein introduce new methods, methodologies, and procedures of computer modeling to predict, construct, and investigate new chemical compounds, which are potential CO2 scavengers. We simulate chemical reactions of amino groups linked to certain non-volatile substrates with CO2, quantify electrostatic attraction between CO2 and polar heads of the amphiphilic anions, characterize thermodynamically favorable coverage of the fullerenes surface, search for global and multiple local minima on the potential energy surfaces during carbonate looping and reveal the role of a non-coordinating organic anion in the electrostatic attraction of CO2 to the doubly-charged alkaline earth cations. An interested reader can find more examples of new materials characterized both experimentally and theoretically in the numerous peer-reviewed research papers of the authors. We provide a brief introduction to the research field, describe current situation & existing solutions, and set future goals. The monograph is recommended to chemical engineers, academic scientists, and doctoral researchers working in the field of molecular design and, more specifically, engaged in developing novel CO2 sorbents.
Autorenporträt
Professor Doctor Vitaly Vitalievich Chaban is a world renowned chemist, a pioneer and seminal contributor to systematic in-silico molecular design, one of the most referenced researchers in his field of professional interest. Nadezhda A. Andreeva is a senior research engineer and educator in natural sciences.
Herstellerkennzeichnung:
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