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The effective dispersion of carbonaceous soot has a critical effect on the friction and wear properties and thus decreases energy waste and equipment trouble. Molecular dynamics (MD) simulation and experimental study are performed to unravel the dispersion behavior and mechanism of soot agglomerate in lubricating system with effect of dispersant concentration at various pressures and temperatures. The static, confinement and shear models were created with dispersant polyisobutylsuccinimide polyamine (pib). At static conditions, pib molecules could approach and then self-assemble on soot fragments to disperse soot agglomerate. Under confinement conditions with an external pressure imposed, soot dispersion was better than that under static conditions, and the effect of pressure was not remarkable. The best dispersion characteristic was obtained as dispersant increased to 10 wt% exceeding that the dispersants were excessive and induced their self-aggregation. Under shear conditions, 10 wt% pib molecules showed the best dispersion at both 300 K and 373 K, which is considered as a critical value for soot dispersion from the perspective of MD simulations. Finally, the tribological experiments provided a prime validation for MD simulations. The most effective lubrication occurred in 12.5 wt% sample with friction and wear reduction by 51% and 80% compared to 10 wt% sample, respectively, due to the well soot dispersion and possible friction modification of dispersants. [Display omitted] • Dispersion of carbonaceous soot is studied by MD simulation and experiment. • Dispersive and interactive mechanisms are revealed in different models. • Good soot dispersion benefits the reduction in friction and wear. [ABSTRACT FROM AUTHOR]

This paper reports a Fabry−Pérot (F–P) cavity constructed by metal–organic frameworks (MOFs) encapsulated with TiO2 nanoparticles that can achieve selective sensing of chemicals. The MOFs‐based F–P cavity is fabricated by sequentially spray‐coating TiO2 in HKUST‐1 thin films through a layer‐by‐layer deposition strategy. The bandwidth of the cavity is tuned over a broad range by adjusting the thickness and refractive index of the HKUST‐1⊃TiO2 thin films with controllable TiO2 size and concentration. Selective sensing of chemical vapors is demonstrated on the HKUST‐1⊃TiO2 cavities which are attributed to enhanced interaction between hydroxyl groups on the surface of TiO2 and the specific oxygen‐containing analytes. In addition, molecule dynamics simulation and infrared absorption spectrum characterization are conducted to elucidate the mechanism of enhanced sensing properties. Homogeneous encapsulation of functional guest pieces with smaller sizes in MOF films contributes to specific physical–chemical properties that benefit their device applications in optical communication and chemical sensing. [ABSTRACT FROM AUTHOR]