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Karen L. Wahl – One of the best experts on this subject based on the ideXlab platform.

  • integration of stable isotope and trace contaminant concentration for enhanced forensic Acetone discrimination
    Talanta, 2013
    Co-Authors: James J Moran, Christopher J Ehrhardt, Jon H. Wahl, Helen W. Kreuzer, Karen L. Wahl

    Abstract:

    We analyzed 21 neat Acetone samples from 15 different suppliers to demonstrate the utility of a coupled stable isotope and trace contaminant strategy for distinguishing forensically-relevant samples. By combining these two pieces of orthogonal data we could discriminate all of the Acetones that were produced by the 15 different suppliers. Using stable isotope ratios alone, we were able to distinguish 8 Acetone samples, while the remaining 13 fell into four clusters with highly similar signatures. Adding trace chemical contaminant information enhanced discrimination to 13 individual Acetones with three residual clusters. The Acetones within each cluster shared a common manufacturer and might, therefore, not be expected to be resolved. The data presented here demonstrates the power of combining orthogonal data sets to enhance sample fingerprinting and highlights the role disparate data could play in future forensic investigations.

P. Jedlovszky – One of the best experts on this subject based on the ideXlab platform.

  • Detailed insight into the hydrogen bonding interactions in Acetone-methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study
    Physical Chemistry Chemical Physics, 2012
    Co-Authors: A. Idrissi, K. Polok, W. Gadomski, I. Vyalov, A. Agapov, M. Kiselev, M. Barj, P. Jedlovszky

    Abstract:

    Voronoi polyhedra (VP) analysis of mixtures of Acetone and methanol is reported on the basis of molecular dynamics computer simulations, performed at 300 K and 1 bar. The composition of the systems investigated covers the entire range from neat Acetone to neat methanol. Distribution of the volume, reciprocal volume and asphericity parameter of the VP as well as that of the area of the individual VP faces and of the radius of the empty voids located between the molecules are calculated. To investigate the tendency of the like molecules to self-associate the analyses are repeated by disregarding one of the two components. The self-aggregates of the disregarded component thus turn into large empty voids, which are easily detectable in VP analysis. The obtained results reveal that both molecules show self-association, but this behavior is considerably stronger among the Acetone than among the methanol molecules. The strongest self-association of the Acetone and methanol molecules is found in their mole fraction ranges of 02-0.5 and 0.5-0.6, respectively. The caging effect around the methanol molecules is found to be stronger than around Acetones. Finally, the local environment of the Acetone molecules turns out to be more spherical than that of the methanols, not only in the respective neat liquids, but also in their mixtures.

  • Can existing models qualitatively describe the mixing behavior of Acetone with water?
    Journal of Chemical Physics, 2009
    Co-Authors: P. Jedlovszky, A. Idrissi, G. Jancso

    Abstract:

    The Helmholtz free energy of neat water, neat Acetone, and Acetone-water mixtures of various compositions covering the Acetone mole fraction range of 0.02-0.26 is calculated at 300 K by computer simulation using the method of thermodynamic integration. In the calculations the mixtures of Kirkwood-Buff force field (KBFF) Acetone with both TIP4P and SPC/E water are considered. The Helmholtz free energy of mixing calculated from the free energy difference of the mixture and of the two neat phases is found to be positive at each composition considered, indicating that the studied systems are thermodynamically unstable. The range of immiscibility is estimated to extend from the Acetone mole fraction value below 0.01 to about 0.28 for both model pairs. Since a previous investigation [A. Perera and F. Sokolić, J. Chem. Phys. 121, 11272 (2004)] showed that, with the exception of SPC/E water and KBFF Acetone, Acetone-water model pairs exhibit demixing behavior, the present result points out that currently no existing Acetone model can qualitatively reproduce the phase behavior of Acetone-water mixtures, i.e., the well known experimental fact that Acetone is miscible with water in any proportion.

James J Moran – One of the best experts on this subject based on the ideXlab platform.

  • integration of stable isotope and trace contaminant concentration for enhanced forensic Acetone discrimination
    Talanta, 2013
    Co-Authors: James J Moran, Christopher J Ehrhardt, Jon H. Wahl, Helen W. Kreuzer, Karen L. Wahl

    Abstract:

    We analyzed 21 neat Acetone samples from 15 different suppliers to demonstrate the utility of a coupled stable isotope and trace contaminant strategy for distinguishing forensically-relevant samples. By combining these two pieces of orthogonal data we could discriminate all of the Acetones that were produced by the 15 different suppliers. Using stable isotope ratios alone, we were able to distinguish 8 Acetone samples, while the remaining 13 fell into four clusters with highly similar signatures. Adding trace chemical contaminant information enhanced discrimination to 13 individual Acetones with three residual clusters. The Acetones within each cluster shared a common manufacturer and might, therefore, not be expected to be resolved. The data presented here demonstrates the power of combining orthogonal data sets to enhance sample fingerprinting and highlights the role disparate data could play in future forensic investigations.