Mark H. Barley

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A selection of models for estimating vapour pressures have been tested against experimental data for a set of compounds selected for their particular relevance to the formation of atmospheric aerosol by gas-liquid partitioning. The experimental vapour pressure data (all <100 Pa) of 45 multifunctional compounds provide a stringent test of the estimation(More)
Isoprene is the most abundant non-methane biogenic volatile organic compound (BVOC), but the processes governing secondary organic aerosol (SOA) formation from isoprene oxidation are only beginning to become understood and selective quantification of the atmospheric particulate burden remains difficult. Organic aerosol above a tropical rainforest located in(More)
In this paper we report an attempt to apply the QSPR approach for the analysis of data for mixtures. This is an extension of the conventional QSPR approach to the analysis of data for single molecules. The QSPR methodology was applied to a data set of experimental measured density of binary liquid mixtures compiled from the literature. The present study is(More)
A simple approach to calculate liquid-liquid phase separation has been developed based on the derivation of partitioning coefficients between multiple liquid phases and inclusion in a framework used to partition an arbitrary number of compounds between the vapour and particle phases in an atmospheric aerosol. The representation compares favourably with a(More)
This paper begins with the optimisation of three test functions using a genetic algorithm and describes a statistical analysis on the effects of the choice of crossover technique, parent selection strategy and mutation. The paper then examines the use of a genetic algorithm to optimize the functional form of a polynomial fit to experimental data; the aim(More)
In aqueous solution at either pH 4.5 or 6.7, the water-soluble porphyrin [Fei1'(H20)(TPPS)]3(H2TPPS4= tetraanonic form of meso-tetrakisb-sulfonatopheny1)porphyrin) is an effective electrccatalyst for the reduction of nitrite ion to ammonia with hydroxylamine or N 2 0 also appearing as significant products, depending upon the reaction conditions. The(More)
This paper reports indoor secondary organic aerosol, SOA, composition based on the results from an improved model for indoor air chemistry. The model uses a detailed chemical mechanism that is near-explicit to describe the gas-phase degradation of relevant indoor VOC species. In addition, gas-to-particle partitioning is included for oxygenated products(More)
Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures Merete Bilde,*,† Kelley Barsanti,‡ Murray Booth, Christopher D. Cappa, Neil M. Donahue, Eva U. Emanuelsson,† Gordon McFiggans, Ulrich K. Krieger, Claudia Marcolli, David Topping, Paul Ziemann, Mark Barley, Simon Clegg, Benjamin Dennis-Smither, Mattias(More)
In our earlier work, we have demonstrated that it is possible to characterize binary mixtures using single component descriptors by applying various mixing rules. We also showed that these methods were successful in building predictive QSPR models to study various mixture properties of interest. Here in, we developed a QSPR model of an excess thermodynamic(More)
A large number of calculations of absorptive partitioning of organic compounds have been conducted, making use of several methods to estimate pure component vapour pressures and activity coefficients (p0 and γi). The sensitivities of the predicted particle properties (density, hygroscopicity, CCN activation potential) to the choice of p0 and γi models and(More)