Non-Additivity of Attractive Potentials in Modeling of N2 and Ar Adsorption Isotherms on Graphitized Carbon Black and Porous Carbon by Means of Density Functional Theory

2004 ◽  
Vol 21 (2) ◽  
pp. 161-169 ◽  
Author(s):  
Eugene A. Ustinov ◽  
Duong D. Do
Keyword(s):  
Density Functional Theory ◽  
Carbon Black ◽  
Adsorption Isotherms ◽  
Porous Carbon ◽  
Density Functional ◽  
Graphitized Carbon Black ◽  
Functional Theory ◽  
Graphitized Carbon

Modelling of adsorption isotherms of isomers using density functional theory

2017 ◽  
Vol 115 (9-12) ◽  
pp. 1389-1407 ◽  
Author(s):  
Patrick Zimmermann ◽  
Thomas Goetsch ◽  
Tim Zeiner ◽  
Sabine Enders
Keyword(s):  
Density Functional Theory ◽  
Adsorption Isotherms ◽  
Density Functional ◽  
Functional Theory

scholarly journals Selective CO2 Sorption Using a Compartmentalized Coordination Polymer with Discrete Voids

2020 ◽  
Author(s):  
Eugenia Miguel-Casañ ◽  
Eduardo Andres-Garcia ◽  
Joaquin Calbo ◽  
Dr. Mónica Giménez Marqués ◽  
Guillermo Minguez Espallargas
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Coordination Polymer ◽  
Adsorption Isotherms ◽  
Density Functional ◽  
Loading Capacity ◽  
Functional Theory ◽  
Co2 Sorption ◽  
The Density Functional Theory ◽  
Gas Molecules

We report a novel Fe(II) compartmentalized coordination polymer (CCP) capable of physisorbing gas molecules in a selective manner. The crystal structure was modelled theoretically under the Density Functional Theory revealing the presence of discrete voids of 380 Å3, significantly larger than those reported for its predecesors. Adsorption isotherms of pure N2, CH4 and CO2 were measured, obtaining a loading capacity of 0.6, 1.7 and 2.2 molecules/void at 10 bar and at 298 K. Dynamic breakthrough gas experiments have been performed at different fluxes and temperatures, showing efficient adsorption and excellent selectivities for CO2 in gas mixtures with methane and nitrogen.

Simulations of Multi-atom Vacancies in Diamond

2006 ◽  
Vol 978 ◽  
Author(s):  
Istvan Laszlo ◽  
Miklos Kertesz ◽  
Yury Gogotsi
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Porous Carbon ◽  
Density Functional ◽  
Carbon Materials ◽  
Tight Binding ◽  
Functional Theory ◽  
Lattice Monte Carlo ◽  
Large Numbers

AbstractMulti-atom vacancies and pores in diamond-structured carbon phases play an important role in carbon sieves and carbon based storage. The size and shape of pores have a profound effect on the energetics of adsorptive storage. We are modeling large numbers of vacancy configurations with a combination of ab initio density functional theory (DFT), tight binding DFT and simpler methods based on Brenner-potentials and modified Brenner potentials. The more accurate calculations serve as the basis of the parametrization which is then used in lattice Monte Carlo simulations on more complex vacancies. The results will be put in the context of SiC-derived porous carbon materials with the purpose to explore basic questions of energetics in porous carbons.

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