Matches in SemOpenAlex for { <https://semopenalex.org/work/W3159498732> ?p ?o ?g. }
- W3159498732 endingPage "257" @default.
- W3159498732 startingPage "235" @default.
- W3159498732 abstract "Applications of biomethane as a source of renewable energy and transport fuel rely heavily on successful implementation of purification methods capable of removing undesirable impurities from biogas and increasing its calorific content. Metal-organic frameworks (MOFs) are competitive candidates for biogas upgrading due to a versatile range of attractive physical and chemical properties which can be utilised in membrane materials. In this work, we present a high-throughput computational screening methodology for efficient identification of MOF structures with promising gas separation performance. The proposed screening strategy is based on initial structural analysis and predictions of the single-component permeation of CO2, CH4 and H2S from adsorption and diffusion calculations at infinite dilution. The identified top performing candidates are subject to further analysis of their gas separation performance at the operating conditions of 10 bar and 298 K, using grand canonical Monte Carlo and equilibrium molecular dynamics simulations on equimolar CO2/CH4 and H2S/CH4 mixtures. The Henry constant for the adsorption of H2O was also calculated to determine the hydrophobicity of MOF structures, as the presence of H2O often leads to membrane instability and performance limitations. For the considered gas mixtures, the top MOF candidates exhibit superior separation capabilities over polymer-, zeolite-, and mixed matrix-based membranes as indicated by the predicted values of selectivity and permeability. The proposed screening protocol offers a powerful tool for the rational design of novel MOFs for biogas upgrading." @default.
- W3159498732 created "2021-05-10" @default.
- W3159498732 creator A5060885221 @default.
- W3159498732 creator A5075442699 @default.
- W3159498732 date "2021-01-01" @default.
- W3159498732 modified "2023-09-30" @default.
- W3159498732 title "A high-throughput screening of metal–organic framework based membranes for biogas upgrading" @default.
- W3159498732 cites W1950726183 @default.
- W3159498732 cites W1965237868 @default.
- W3159498732 cites W1967026575 @default.
- W3159498732 cites W1971658111 @default.
- W3159498732 cites W1975473629 @default.
- W3159498732 cites W1977952172 @default.
- W3159498732 cites W1979288280 @default.
- W3159498732 cites W1982844327 @default.
- W3159498732 cites W1984104023 @default.
- W3159498732 cites W1987544705 @default.
- W3159498732 cites W1998260608 @default.
- W3159498732 cites W1999918445 @default.
- W3159498732 cites W2001659856 @default.
- W3159498732 cites W2001676859 @default.
- W3159498732 cites W2007209489 @default.
- W3159498732 cites W2013854626 @default.
- W3159498732 cites W2018893323 @default.
- W3159498732 cites W2019465613 @default.
- W3159498732 cites W2022353023 @default.
- W3159498732 cites W2023562556 @default.
- W3159498732 cites W2024726841 @default.
- W3159498732 cites W2025734933 @default.
- W3159498732 cites W2027667286 @default.
- W3159498732 cites W2030971064 @default.
- W3159498732 cites W2037836654 @default.
- W3159498732 cites W2040140257 @default.
- W3159498732 cites W2040909500 @default.
- W3159498732 cites W2046138316 @default.
- W3159498732 cites W2046362822 @default.
- W3159498732 cites W2050587403 @default.
- W3159498732 cites W2051978502 @default.
- W3159498732 cites W2053555648 @default.
- W3159498732 cites W2058440575 @default.
- W3159498732 cites W2061108165 @default.
- W3159498732 cites W2063884128 @default.
- W3159498732 cites W2069202835 @default.
- W3159498732 cites W2071257543 @default.
- W3159498732 cites W2078402834 @default.
- W3159498732 cites W2081011627 @default.
- W3159498732 cites W2082779032 @default.
- W3159498732 cites W2084266203 @default.
- W3159498732 cites W2084562931 @default.
- W3159498732 cites W2093581958 @default.
- W3159498732 cites W2094976170 @default.
- W3159498732 cites W2099467716 @default.
- W3159498732 cites W2099628105 @default.
- W3159498732 cites W2114481535 @default.
- W3159498732 cites W2122840059 @default.
- W3159498732 cites W2128351430 @default.
- W3159498732 cites W2129288307 @default.
- W3159498732 cites W2138016416 @default.
- W3159498732 cites W2138085558 @default.
- W3159498732 cites W2156454985 @default.
- W3159498732 cites W2170006871 @default.
- W3159498732 cites W2183073484 @default.
- W3159498732 cites W2203150883 @default.
- W3159498732 cites W2217532472 @default.
- W3159498732 cites W2316446502 @default.
- W3159498732 cites W2323599744 @default.
- W3159498732 cites W2330239515 @default.
- W3159498732 cites W2331081929 @default.
- W3159498732 cites W2333186286 @default.
- W3159498732 cites W2421750531 @default.
- W3159498732 cites W2463436373 @default.
- W3159498732 cites W2521671488 @default.
- W3159498732 cites W2523390904 @default.
- W3159498732 cites W2529065655 @default.
- W3159498732 cites W2599075544 @default.
- W3159498732 cites W2603410158 @default.
- W3159498732 cites W2607412255 @default.
- W3159498732 cites W2726413144 @default.
- W3159498732 cites W2737631159 @default.
- W3159498732 cites W2750072557 @default.
- W3159498732 cites W2789737443 @default.
- W3159498732 cites W2790308498 @default.
- W3159498732 cites W2791194144 @default.
- W3159498732 cites W2793145511 @default.
- W3159498732 cites W2794728674 @default.
- W3159498732 cites W2797553075 @default.
- W3159498732 cites W2804550187 @default.
- W3159498732 cites W2810029487 @default.
- W3159498732 cites W2887319076 @default.
- W3159498732 cites W2889440810 @default.
- W3159498732 cites W2891721621 @default.
- W3159498732 cites W2898126961 @default.
- W3159498732 cites W2900626503 @default.
- W3159498732 cites W2905064900 @default.
- W3159498732 cites W2920949793 @default.
- W3159498732 cites W2942998504 @default.
- W3159498732 cites W2944213084 @default.
- W3159498732 cites W2974290473 @default.