Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state

Solid state IR and Raman as well as aqueous solution state Raman spectra are reported for the linear di-amino acid peptide L-aspartyl-L-glutamic acid (L-Asp-L-Glu); the solution state Raman spectrum has also been obtained for the N,O-deuterated derivative. SCF-DFT calculations at the B3-LYP/cc-pVDZ level established that the structure and vibrational spectra of L-Asp-L-Glu can be interpreted using a model of the peptide with ten hydrogen-bonded water molecules, in conjunction with the conductor-like polarizable continuum solvation method. The DFT calculations resulted in the computation of a stable zwitterionic structure, which displays trans-amide conformation. The vibrational spectra were computed at the optimised molecular geometry, enabling normal coordinate analysis, which yielded satisfactory agreement with the experimental IR and Raman data. Computed potential energy distributions of the normal modes provided detailed vibrational assignments.

Laser Doppler velocimetry measurements of particle velocity profiles in gas-solid two-phase flows

The measurement of particle velocities in two-phase gas-solid systems has a wide application in flow monitoring in process plant, where two-phase gas-solids systems are frequently employed in the form of pneumatic conveyors and solid fuel injection systems. Such measurements have proved to be difficult to make reliably in industrial environments. This paper details particle velocity measurements made in a two phase gas-solid now utilising a laser Doppler velocimetry system. Tests were carried out using both wheat flour and pulverised coal as the solids phase, with air being used as the gaseous phase throughout. A pipeline of circular section, having a diameter of 53 mm was used for the test work, with air velocities ranging from 25 to 45 m/s and suspension densities ranging from 0.001 kg to 1 kg of solids per cubic meter of air. Details of both the test equipment used, and the results of the measurements are presented.