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A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes

  • Chapter
Molecular Materials with Specific Interactions – Modeling and Design

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 4))

Abstract

The problem with a contamination of soil and groundwater by organophosphorus compounds is a widespread environmental concern with environmental deterioration. However, the high cost of remediation becomes evident. Organophosphorus compounds have several applications (agricultural, industrial, and military). Nevertheless, assessments of the hazards from these applications quite often do not take into account chemical processes. The management of contaminants requires considerable knowledge and understanding of contaminant behavior. Unique properties of transition metals and metal oxides such as having high adsorption and catalytic ability have resulted in their applications as natural adsorbents and catalysts in the development of clean-up technologies. An understanding of the physical characteristics of the adsorption sites of selected parts of soil (metal oxides) and transition metals, the physical and chemical characteristics of the contaminant, details of sorption of contaminants on soil, on soil in water solution, and on transition metals, and its distribution within the system is of practical interest. Quantum-chemical calculations provide more insight into the aforementioned characteristics of organophosphorus compounds. This review summarizes experimental studies and the computational techniques and applications which are used to develop theoretical models that explain and predict how transition metals and metal oxides can affect the adsorption and decomposition of selected organophosphorus compounds. The results can contribute to a better knowledge of impact of such processes in existing remedial technologies and in a development of new removal and decomposition techniques

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  1. Computational Center of Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, P. O. Box 17910, 39217, MS, USA

    Andrea Michalkova & Jerzy Leszczynski

  2. U.S. Army Engineer Research and Development Center (ERDC, SpecPro), Jackson State University, Vicksburg, MS, 39180, USA

    Leonid Gorb

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  1. Andrea Michalkova
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  1. Department of Chemistry, Wrocław University of Technology, Poland

    W. Andrzej Sokalski

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Michalkova, A., Gorb, L., Leszczynski, J. (2007). A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes. In: Sokalski, W.A. (eds) Molecular Materials with Specific Interactions – Modeling and Design. Challenges and Advances in Computational Chemistry and Physics, vol 4. Springer, Dordrecht. https://doi.org/10.1007/1-4020-5372-X_16

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