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Fresenius' Journal of Analytical Chemistry

, Volume 351, Issue 1, pp 62–73 | Cite as

The three-dimensional structure of humic substances and soil organic matter studied by computational analytical chemistry

  • H. -R. Schulten
Original Papers Environmental Analysis, Soil/Water

Abstract

A novel three-dimensional structural concept for humic substances and soil organic matter (SOM) is proposed which is based on previously published, comprehensive investigations combining geochemical, wetchemical, biochemical, spectroscopic, agricultural and ecological data with analytical pyrolysis. Direct, temperature-programmed pyrolysis in the ion-source of the mass spectrometer and soft ionization in very high electric fields (Py-FIMS) and Curie-point pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS) were the main applied thermal methods. Emphasis is laid on molecular modelling and geometry optimization of complex, polydisperse structures of biomacromolecules using modern PC software (HyperChem®). Trapping and binding of atrazine in an organo-mineral complex is introduced as a first example of simulation experiments for soil processes at atomic level (nanochemistry). Future applications of semi-empirical calculations and molecular dynamics in pyrolysis studies are outlined.

Keywords

Pyrolysis Soil Organic Matter Humic Substance Atrazine Structural Concept 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

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Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • H. -R. Schulten
    • 1
  1. 1.Department of Trace AnalysisFachhochschule FreseniusWiesbadenGermany

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