Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks

The influence of distant London dispersion forces on the docking preference of alcohols of different size between the two lone electron pairs of the carbonyl group in pinacolone was explored by infrared spectroscopy of the OH stretching fundamental in supersonic jet expansions of 1:1 solvate complexes. Experimentally, no pronounced tendency of the alcohol to switch from the methyl to the bulkier tert-butyl side with increasing size was found. In all cases, methyl docking dominates by at least a factor of two, whereas DFT-optimized structures suggest a very close balance for the larger alcohols, once corrected by CCSD(T) relative electronic energies. Together with inconsistencies when switching from a C4 to a C5 alcohol, this points at deficiencies of the investigated B3LYP and in particular TPSS functionals even after dispersion correction, which cannot be blamed on zero point energy effects. The search for density functionals which describe the harmonic frequency shift, the structural change and the energy difference between the docking isomers of larger alcohols to unsymmetric ketones in a satisfactory way is open.

Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks

The influence of distant London dispersion forces on the docking preference of alcohols of different size between the two lone electron pairs of the carbonyl group in pinacolone is explored by infrared spectroscopy of the OH stretching fundamental in supersonic jet expansions of 1:1 solvate complexes. Experimentally, no pronounced tendency of the alcohol to switch from the methyl to the bulkier tert-butyl side with increasing size is found. In all cases, methyl docking dominates by at least a factor of two, whereas DFT-optimized structures suggest a very close balance for the larger alcohols, once corrected by CCSD(T) relative electronic energies. Together with inconsistencies when switching from a C4 to a C5 alcohol, this points at deficiencies of the investigated B3LYP and in particular TPSS functionals even after dispersion correction, which cannot be blamed on zero point energy effects. The search for density functionals which describe the harmonic frequency shift, the structural change and the energy difference between the docking isomers of larger alcohols to unsymmetric ketones in a satisfactory way is open.

Determination of Plate Corrosion Dimension Using Nd:YAG Pulsed Laser-generated Wavefield and Experimental Dispersion Curves

Corrosion detection using a pulsed laser scanning system can be performed via ultrasonic wave propagation imaging. This method outputs illustrations of the wave field within the host structure; thus, it can depict wave–corrosion area interactions. Additionally, post-processing can be performed to enhance the visualization of corroded areas. The wavefield energy computed using RMS (Root Mean Square) is a validated post-processing tool capable of displaying the location and area of corrosion-damaged regions. Nonetheless, to characterize corrosion, it is necessary to determine its depth. The measurement of depth in conjunction with that of the corroded area via the RMS distribution enables the determination of all dimensions of corrosion damage. Thereafter, the flaw severity can be evaluated. This study employed a wavefield within a plate on which corrosion was developed artificially to generate frequency–wavenumber dispersion curves. The curves were compared with their counterparts from a corrosion-free plate. Alternatively, they could be compared with dispersion curves drawn using the depth and material properties of a pristine plate via a computer program. Frequency–wavenumber pairs were extracted from the dispersion curves produced using the portion of the wavefield within the corroded area. These were inserted into the Rayleigh–Lamb equation, from which depths were calculated and averaged.

Comparative Study of Coupling Techniques in Lamb Wave Testing of Metallic and Cementitious Plates

Lamb waves have emerged as a valuable tool to examine long plate-like structures in a faster way compared to conventional bulk wave techniques, which make them attractive in non-destructive testing. However, they present a multimodal and dispersive nature, which hinders signal identification. Oblique incidence is one of the most known methods to generate and receive Lamb waves and it is applied in different experimental arrangements with different types of sensors. In this work, several setups were conducted and compared to determine the optimal ones to launch and detect ultrasonic Lamb waves, especially in non-homogeneous specimens. The chosen arrangements were contact with angle beam transducers, immersion in a water tank, localised water coupling using conical containers and air coupling. Plates of two different materials were used, stainless steel and Portland cement mortar. Theoretical and experimental dispersion curves were compared to verify the existence of Lamb modes and good correspondence was achieved.

Justification of Screw Press Rational Parameters and its Working Modes during Sod Peat Extraction by Milling-forming Method

Sod peat production involves the use of screw press machines. Although the designs of such machines differ in details, they have a number of similar parameters including the highest power intensity throughout the entire production cycle. Sod peat forming conditions are investigated in order to reduce the process energy intensity without losing sod density and, therefore, strength. Laboratory experimental dispersion and moulding of peat are done with a screw press having five speeds, three interchangeable nozzles and two screws with different step of turns. The moisture of the feedstock, the effective power and capacity of the press, the specific energy of the process are determined. The findings show that the most rational operating modes of a screw press consist in the blend of screw rotation speed, nozzle diameter and step of screw turns.