Solid-state NMR spectroscopy at ultrahigh resolution for structural and dynamical studies of MOFs

To characterize the structure and dynamics of metal--organic frameworks(MOFs)indepth at the molecular level,it is necessary to pursue high-resolution solid-state magic angle spinning(MAS)nuclear magnetic resonance(NMR)spectroscopy.Spectral resolution is usually affected by the quality of materials and various experimental conditions,of which magic angle(MA)accuracy is a crucial determinant.The current industrial criteria for MA calibration based on the common standard of KBr were found insufficient in guaranteeing optimal resolution MAS NMR for highly ordered MOFs.To drive towards higher-resolution MAS NMR spectroscopy,we propose_a calibration protocol for more accurate MA with a higher-precision criterion based on 79Br MAS NMR of KBr,where the linewidth ratio of the fifth-order spinning sideband to the central band of KBr should be less than 1.00.As a result,ultrahigh-resolution 13C cross-polarization(CP)MAS NMR of MOF-5 is achieved with minimal linewidths as low as 4 Hz,and therefore MOF-5 can be used as a new standard convenient for verifying MA accuracy and also optimizing 13c CP conditions.Maintaining high-precision MA under variable temperature(VT)was found challenging on certain commercial MAS NMR probes,as was systematically investigated by VT NMR using KBr and MOF-5.Nevertheless,ultrahigh-resolution MAS NMR spectroscopy with stable MA under VT is employed to reveal fine structures and linker dynamics of a series of Zn-based MOFs with highly regulated structures.The ultrahigh-resolution NMR methodcan be generally applied to study a broad range of MOFs and other materials.

Numerical investigation of non-spherical particle deposition characteristics on filter media

In the building environment,PM2.5 seriously affects people’s health and quality of life,so it is necessary to study the particle deposition characteristics.In addition,it is essential for a thorough investigation of the dust removal mechanism to understand the non-spherical particles deposition characteristics.The stacking angle experiment was used to calibrate the discrete element simulation parameters.And four simulation methods(CFD-DPM,CFD-DEM,API interface loading drag model based on EDEM software and EDEM simulation)were used to numerically simulate the non-spherical particles deposition characteristics.The optimal simulation method EDEM was applied to study the non-spherical particles deposition characteristics in filter media,which saves the calculation time obviously.On this basis,the particle parameters on the particle deposition characteristics of filter media were investigated.The results show that the deposition rate of non-spherical(special shape)particles with the same volume is basically consistent on the filter media,hence it is more realistic that the dust actual shape is simplified into the triangular-shaped particles.As the particle size increases,the number of deposited particles on the filter media decreases.And the larger the particle size,the more dispersed the distribution.It has a significant impact on the number of particles deposited on the filter media when the particle velocity is 0.1 m/s.The particle deposits to the lower part of the filter media in the form of a parabola and deviates from the outlet seriously at 0.1 m/s.Moreover,it has little effect on the number of particle deposition at the other velocities,and most particles are deposited on the upper part of the filter media with the increase of particle velocity.