Numerical simulation of the mass loss process in pyrolizing char materials

We present here a decoupling technique to tackle the entanglement of the nonlinear boundary condition and the movement of the char/virgin front for a thermal pyrolysis model for charring materials. Standard numerical techniques to solve moving front problems — often referred to as Stefan problems — encounter difficulties when dealing with nonlinear boundaries. While special integral methods have been developed to solve this problem, they suffer from several limitations which the technique described here overcomes. The newly developed technique is compared with the exact analytical solutions for some simple ideal situations which demonstrate that the numerical method is capable of producing accurate numerical solutions. The pyrolysis model is also used to simulate the mass loss process from a white pine sample exposed to a constant radiative flux in a nitrogen atmosphere. Comparison with experimental results demonstrates that the predictions of mass loss rates and temperature profile within the solid material are in good agreement with the experiment.

A mathematical description of the acoustic coupling of the mass/spring model

This paper describes hybrid mathematical model which couples the mechanics of the mass/spring model to the acoustic wave propagation model for use in generating the acoustic signal emitted by complex structures of paper fibres under strain. A discussion of the coupling method is presented including remarks on the errors encountered intrinsic to the discretisation scheme. The numerical results of a vibrating rubber band and a vibrating paper fibre are compared to their experimental counterparts. The fundamental frequencies of the acoustic signals are compared showing a close agreement between the experimental and numerical results

Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

Prediction of tandem mass spectrometric (MS/MS) fragmentation for non-peptidic molecules based on structure is of immense interest to the mass spectrometrist. If a reliable approach to MS/MS prediction could be achieved its impact within the pharmaceutical industry could be immense. Many publications have stressed that the fragmentation of a molecular ion or protonated molecule is a complex process that depends on many parameters, making prediction difficult. Commercial prediction software relies on a collection of general heuristic rules of fragmentation, which involve cleaving every bond in the structure to produce a list of 'expected' masses which can be compared with the experimental data. These approaches do not take into account the thermodynamic or molecular orbital effects that impact on the molecule at the point of protonation which could influence the potential sites of bond cleavage based on the structural motif. A series of compounds have been studied by examining the experimentally derived high-resolution MS/MS data and comparing it with the in silico modelling of the neutral and protonated structures. The effect that protonation at specific sites can have on the bond lengths has also been determined. We have calculated the thermodynamically most stable protonated species and have observed how that information can help predict the cleavage site for that ion. The data have shown that this use of in silico techniques could be a possible way to predict MS/MS spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.

Numerical simulation of the mass loss process in pyrolizing char materials

Abstract not available