FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386593380> ?p ?o ?g. }

• W4386593380 abstract "Zeolite ZSM-5 is a key catalyst in commercially relevant processes including the widely studied methanol to hydrocarbon reaction, and molecular diffusion in zeolite pores is known to be a crucial factor in controlling catalytic reactions. Here, we present critical analyses of recent quasi-elastic neutron scattering (QENS) data and complementary molecular dynamics (MD) simulations. The QENS experiments show that the nature of methanol diffusion dynamics in ZSM-5 pores is dependent both on the Si/Al ratio (11, 25, 36, 40 and 140), which determines the Brønsted acid site density of the zeolite, and that the nature of the type of motion observed may vary qualitatively over a relatively small temperature range. At 373 K, on increasing the ratio from 11 to 140, the observed mobile methanol fraction increases and the nature of methanol dynamics changes from rotational (in ZSM-5 with Si/Al of 11) to translational diffusion. The latter is either confined localized diffusion within a pore in zeolites with ratios up to 40 or non-localized, longer-range diffusion in zeolite samples with the ratio of 140. The complementary MD simulations conducted over long time scales (1 ns), which are longer than those measured in the present study by QENS (≈1–440 ps), at 373 K predict the occurrence of long-range translational diffusion of methanol in ZSM-5, independent of the Si/Al ratios (15, 47, 95, 191 and siliceous MFI). The rate of diffusion increases slightly by increasing the ratio from 15 to 95 and thereafter does not depend on zeolite composition. Discrepancies in the observed mobile methanol fraction between the MD simulations (100% methanol mobility in ZSM-5 pores across all Si/Al ratios) and QENS experiments (for example, ≈80% immobile methanol in ZSM-5 with Si/Al of 11) are attributed to the differences in time resolutions of the techniques. This perspective provides comprehensive information on the effect of acid site density on methanol dynamics in ZSM-5 pores and highlights the complementarity of QENS and MD, and their advantages and limitations. This article is part of the theme issue ‘Exploring the length scales, timescales and chemistry of challenging materials (Part 2)’." @default.
• W4386593380 created "2023-09-12" @default.
• W4386593380 creator A5017880394 @default.
• W4386593380 creator A5018354624 @default.
• W4386593380 creator A5042572313 @default.
• W4386593380 creator A5054002565 @default.
• W4386593380 creator A5064256443 @default.
• W4386593380 date "2023-09-11" @default.
• W4386593380 modified "2023-10-18" @default.
• W4386593380 title "Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations" @default.
• W4386593380 cites W1872855478 @default.
• W4386593380 cites W1912919797 @default.
• W4386593380 cites W1968084661 @default.
• W4386593380 cites W1980604607 @default.
• W4386593380 cites W1984621901 @default.
• W4386593380 cites W1992785260 @default.
• W4386593380 cites W1994573491 @default.
• W4386593380 cites W2001244870 @default.
• W4386593380 cites W2008808628 @default.
• W4386593380 cites W2011674430 @default.
• W4386593380 cites W2047375078 @default.
• W4386593380 cites W2057595638 @default.
• W4386593380 cites W2064227037 @default.
• W4386593380 cites W2066706129 @default.
• W4386593380 cites W2079504208 @default.
• W4386593380 cites W2081400680 @default.
• W4386593380 cites W2087385869 @default.
• W4386593380 cites W2119584962 @default.
• W4386593380 cites W2138429893 @default.
• W4386593380 cites W2193279303 @default.
• W4386593380 cites W2322175684 @default.
• W4386593380 cites W2403026408 @default.
• W4386593380 cites W2766003864 @default.
• W4386593380 cites W2802956140 @default.
• W4386593380 cites W2806402050 @default.
• W4386593380 cites W2897714817 @default.
• W4386593380 cites W2950477688 @default.
• W4386593380 cites W3029156981 @default.
• W4386593380 cites W3035112865 @default.
• W4386593380 cites W3036606357 @default.
• W4386593380 cites W3041216373 @default.
• W4386593380 cites W3085280571 @default.
• W4386593380 cites W3096335891 @default.
• W4386593380 cites W3108914743 @default.
• W4386593380 cites W3174670285 @default.
• W4386593380 cites W4206725437 @default.
• W4386593380 cites W4210684489 @default.
• W4386593380 cites W4213247768 @default.
• W4386593380 cites W4226217307 @default.
• W4386593380 cites W4318326097 @default.
• W4386593380 doi "https://doi.org/10.1098/rsta.2022.0335" @default.
• W4386593380 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37691467" @default.
• W4386593380 hasPublicationYear "2023" @default.
• W4386593380 type Work @default.
• W4386593380 citedByCount "1" @default.
• W4386593380 countsByYear W43865933802023 @default.
• W4386593380 crossrefType "journal-article" @default.
• W4386593380 hasAuthorship W4386593380A5017880394 @default.
• W4386593380 hasAuthorship W4386593380A5018354624 @default.
• W4386593380 hasAuthorship W4386593380A5042572313 @default.
• W4386593380 hasAuthorship W4386593380A5054002565 @default.
• W4386593380 hasAuthorship W4386593380A5064256443 @default.
• W4386593380 hasBestOaLocation W43865933801 @default.
• W4386593380 hasConcept C104015590 @default.
• W4386593380 hasConcept C113196181 @default.
• W4386593380 hasConcept C116306529 @default.
• W4386593380 hasConcept C121332964 @default.
• W4386593380 hasConcept C132841051 @default.
• W4386593380 hasConcept C147597530 @default.
• W4386593380 hasConcept C147789679 @default.
• W4386593380 hasConcept C152568617 @default.
• W4386593380 hasConcept C159467904 @default.
• W4386593380 hasConcept C161790260 @default.
• W4386593380 hasConcept C178790620 @default.
• W4386593380 hasConcept C185544564 @default.
• W4386593380 hasConcept C185592680 @default.
• W4386593380 hasConcept C192562407 @default.
• W4386593380 hasConcept C2778077586 @default.
• W4386593380 hasConcept C2778533180 @default.
• W4386593380 hasConcept C2779607525 @default.
• W4386593380 hasConcept C59593255 @default.
• W4386593380 hasConcept C69357855 @default.
• W4386593380 hasConcept C97355855 @default.
• W4386593380 hasConceptScore W4386593380C104015590 @default.
• W4386593380 hasConceptScore W4386593380C113196181 @default.
• W4386593380 hasConceptScore W4386593380C116306529 @default.
• W4386593380 hasConceptScore W4386593380C121332964 @default.
• W4386593380 hasConceptScore W4386593380C132841051 @default.
• W4386593380 hasConceptScore W4386593380C147597530 @default.
• W4386593380 hasConceptScore W4386593380C147789679 @default.
• W4386593380 hasConceptScore W4386593380C152568617 @default.
• W4386593380 hasConceptScore W4386593380C159467904 @default.
• W4386593380 hasConceptScore W4386593380C161790260 @default.
• W4386593380 hasConceptScore W4386593380C178790620 @default.
• W4386593380 hasConceptScore W4386593380C185544564 @default.
• W4386593380 hasConceptScore W4386593380C185592680 @default.
• W4386593380 hasConceptScore W4386593380C192562407 @default.
• W4386593380 hasConceptScore W4386593380C2778077586 @default.
• W4386593380 hasConceptScore W4386593380C2778533180 @default.
• W4386593380 hasConceptScore W4386593380C2779607525 @default.

• next