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Application of Computational Chemistry for Contaminant Adsorption on the Components of Soil Surfaces

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Practical Aspects of Computational Chemistry V

Abstract

Computational chemistry has seen an explosion of methods and techniques over the last 30 years. In particular, the area of understanding surface adsorption has seen radical changes in methodology and systems of interest. It is our goal in the current chapter to review these techniques. Moreover, we will demonstrate how they can be used to understand the interaction of components of arid soils on potential environmental contaminants through a review of our groups research efforts on understanding munitions. Finally, we present an overview of new areas of research that will deliver the next generation of computational and theoretical tools.

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Acknowledgements

We are grateful to Drs. Caitlin Bresnahan, Timothy Schutt, and ** Gong for their comments and edits on the current manuscript. The use of trade, product, or firm names in this report is for descriptive purposes only and does not imply endorsement by the U.S. Government. The tests described and the resulting data presented herein, unless otherwise noted, were obtained from research funded under the Installations and Operational Environments Office of the Technical Director of the United States Army Corps of Engineers and the Environmental Security Technology Certification Program of the Department of Defense by the USAERDC. Permission was granted by the Chief of Engineers to publish this information. The findings of this report are not to be construed as an official Department of the Army position unless so designated by other authorized documents. This work was supported by a grant of computer time from the DOD High Performance Computing Modernization Program at ERDC, Vicksburg. This document has been approved for public release (Distribution Statement A).

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Authors and Affiliations

  1. Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, MS, USA

    Glen R. Jenness, Harley R. McAlexander & Manoj K. Shukla

  2. Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, MS, USA

    Levi A. Lystrom

  3. Oak Ridge Institute for Science and Education, Oak Ridge, TA, USA

    Levi A. Lystrom

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  1. Glen R. Jenness
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  2. Levi A. Lystrom
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  4. Manoj K. Shukla
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Correspondence to Glen R. Jenness .

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  1. Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS, USA

    Jerzy Leszczynski

  2. US Army Engineer Research and Development Center, Vicksburg, MS, USA

    Manoj K. Shukla

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Jenness, G.R., Lystrom, L.A., McAlexander, H.R., Shukla, M.K. (2022). Application of Computational Chemistry for Contaminant Adsorption on the Components of Soil Surfaces. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry V. Springer, Cham. https://doi.org/10.1007/978-3-030-83244-5_5

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