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1.
Langmuir ; 39(31): 10993-11002, 2023 Aug 08.
Artículo en Inglés | MEDLINE | ID: mdl-37492979

RESUMEN

Imbibition dynamics in a rectangular U-groove that is connected to a sudden enlargement and complicated by the presence of Concus-Finn (CF) filaments is investigated using many-body dissipative particle dynamics. For open-ended sudden enlargement, four flow types are identified and depend on the contact angle θy, the critical angle θf associated with the occurrence of CF filaments, and the critical angle θc associated with the occurrence of main flow. First, for θy > θf and θy > θc, the corner flow is absent, and the main flow stops at the end of the small U-groove. Second, for θc > θy > θf, the corner flow vanishes, but the main flow occurs. Third, for θf > θy > θc, the corner flow takes place in the large U-groove, but the main flow is still absent. Fourth, for θy < θf and θy < θc, both the corner and main flows appear in the large U-groove. Additionally, the flow dynamics is greatly influenced by the length of the large U-groove (le). For closed-ended sudden enlargement, similar findings can be obtained. However, the outcome of the third case is altered for sufficiently small le, and the sudden enlargement can eventually be filled.

2.
ACS Appl Mater Interfaces ; 12(22): 25081-25091, 2020 Jun 03.
Artículo en Inglés | MEDLINE | ID: mdl-32340439

RESUMEN

A new organic small-molecule family comprising tetracyanoquinodimethane-substituted quinoidal dithioalky(SR)terthiophenes (DSTQs) (DSTQ-6 (1); SR = SC6H13, DSTQ-10 (2); SR = SC10H21, DSTQ-14 (3); SR = SC10H21) was synthesized and contrasted with a nonthioalkylated analogue (DRTQ-14 (4); R = C14H29). The physical, electrochemical, and electrical properties of these new compounds are thoroughly investigated. Optimized geometries obtained from density functional theory calculations and single-crystal X-ray diffraction reveal the planarity of the SR-containing DSTQ core. DSTQs pack in a slipped π-π stacked two-dimensional arrangement, with a short intermolecular stacking distance of 3.55 Å and short intermolecular S···N contacts of 3.56 Å. Thin-film morphological analysis by grazing incident X-ray diffraction reveals that all DSTQ molecules are packed in an edge-on fashion on the substrate. The favorable molecular packing, the high core planarity, and very low lowest unoccupied molecular orbital (LUMO) energy level (-4.2 eV) suggest that DSTQs could be electron-transporting semiconductors. Organic field-effect transistors based on solution-sheared DSTQ-14 exhibit the highest electron mobility of 0.77 cm2 V-1 s-1 with good ambient stability, which is the highest value reported to date for such a solution process terthiophene-based small molecular semiconductor. These results demonstrate that the device performance of solution-sheared DSTQs can be improved by side chain engineering.

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