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- W141431037 abstract "Alternatives routes towards new energies sources have become a main stream researchworldwide. Methane has the potential to become a future fuel, however therehave been longstanding problems related to transport and storage making it not aneconomically viable path. Attempts to overcome these issues include conversion tomethanol, better compression techniques and sorption into porous materials. Thelatter is of special interest because of the recent discovering of new class of materialscalled Covalent Organic Frameworks (COF) that are: tailored materials, highlycrystalline, have a high surface area (≥2000 m^2/g) with a high pore volume andare made of just light atoms (C, Si, B,O and H). These properties allowed COFsto have the lowest crystalline densities among solid state materials with promisingproperties for storage. In order to investigate CH4 sorption phenomena in COF anab initio study was performed. Accurate second order Moller-Plesset perturbationtheory (MP2) calculations were executed using doubly-polarized valence quadruple-ζ(QZVPP) basis sets in order to develop the correct force fields (FFs) between CH4and COF structure as well as CH_4 and CH_4. With the developed FFs, statisticalmechanics concepts were implemented in a Grand Canonical Monte Carlo algorithmto simulate methane sorption in COFs. The approach was also tested comparingthe densities of methane obtained by simulation with experimental ones at variouspressures. Also experimental data for COF-5 and COF-8 were well reproduced withthis theoretical approach. From this validation the method was extended to predictmethane uptake in COF-1, COF-6, COF-8, COF-10, COF-102, COF-103, COF-105,COF-108 and COF-300. COF-1 is predicted to reach Department of Energy of UnitedStates of America target for methane storage in porous solids of 180 v(STP)/v. Usingreticular chemistry new hypothetical structures are proposed to be synthesized, whichare: COF-28, COF-300 and COF350." @default.
- W141431037 created "2016-06-24" @default.
- W141431037 creator A5021416803 @default.
- W141431037 date "2008-05-01" @default.
- W141431037 modified "2023-09-26" @default.
- W141431037 title "Ab initio based grand canonical Monte-Carlo simulations of CH_4 uptake in covalent-organic frameworks (COFs)" @default.
- W141431037 hasPublicationYear "2008" @default.
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