najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2015-6-3-320-331najo-865Research ArticlePHYSICSФИЗИКАStorage and separation of CO2 and CH4 in boron imidazolate frameworks: a theoretical study from Monte Carlo simulationAssfourB.

01062 Dresden

P.O. Box 6091, Damascus

cscientic@aec.org.syLeoniS.

01062 Dresden

Institut für Physikalische Chemie, Technische Universität Dresden; Department of Chemistry, Atomic Energy CommissionGermanyInstitut für Physikalische Chemie, Technische Universität DresdenGermany20151508202563320331Copyright © Assfour B., Leoni S., 20252025Assfour B., Leoni S.Assfour B., Leoni S.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/865

In this work, the storage of pure CO2 and CH4 gases and separation of their binary mixture in new type of nanostructured materials called boron imidazolate frameworks (BIFs) have been investigated using atomistic simulation to provide information for material selection in adsorbent designs. Adsorption isotherms and adsorption selectivities were computed using grand canonical Monte Carlo (GCMC). Our results showed that BIFs exhibit signi cantly higher selectivities for separation of CO2 from CH4 compared to other widely studied metal organic framework (MOF) materials.

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The authors declare that there are no conflicts of interest present.