Molecular Modeling of Hydrophobic Organic Contaminants Uptake and Sequestration by Soil Organic Matter

EPA Grant Number: R825540C002
Subproject: this is subproject number 002 , established and managed by the Center Director under grant R825540
(EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).

Center: HSRC (1989) - Great Lakes/Mid Atlantic HSRC
Center Director: Hunter, Ray
Title: Molecular Modeling of Hydrophobic Organic Contaminants Uptake and Sequestration by Soil Organic Matter
Investigators: Johnson, James H. , Diallo, Mamadou S.
Institution: Howard University
EPA Project Officer: Hahn, Intaek
Project Period:    
RFA: Hazardous Substance Research Centers - HSRC (1989) RFA Text |  Recipients Lists
Research Category: Hazardous Substance Research Centers , Land and Waste Management

Objective:

The primary objective of this research is to develop a molecular level understanding of the uptake of hydrophobic organic compounds (e.g., phenanthrene and PCE) by two "soft" and "hard" model SOM: Chelsea humic acid (CHA) and Lachine kerogen (LK). The ultimate objective of this research, which involves a close collaboration with Dr. Weilin Huang (Drexel University), Dr. Walter Weber (University of Michigan) and Dr. William Goddard III (Caltech), is to develop and validate molecularly based quantitative tools for predicting HOC uptake and sequestration by SOM.

Approach:

The proposed research has been structured around three tasks: I. Experimental Characterization, II. Computer Assisted Structure Elucidation and Molecular Modeling and III Atomistic Simulations of Contaminant Uptake and Sequestration. During the first year of this project, we have focused on Tasks I and II.

Publications and Presentations:

Publications have been submitted on this subproject: View all 2 publications for this subprojectView all 7 publications for this center

Journal Articles:

Journal Articles have been submitted on this subproject: View all 1 journal articles for this subprojectView all 2 journal articles for this center

Supplemental Keywords:

RFA, Scientific Discipline, INTERNATIONAL COOPERATION, Waste, Water, TREATMENT/CONTROL, Chemical Engineering, Contaminated Sediments, Environmental Chemistry, Treatment Technologies, Hazardous Waste, Bioremediation, Ecology and Ecosystems, Hazardous, Environmental Engineering, sequestration, molecular modeling, contaminant transport, fate and transport , in situ remediation, bioavailability, biodegradation, contaminated sediment, kinetic studies, contaminated soil, contaminants in soil, groundwater remediation, bioremediation of soils, in-situ bioremediation, contaminated groundwater, environmentally acceptable endpoints, hazardous organic compounds, bioacummulation, alternative endpoints, bioaccumulation, contaminated soils

Progress and Final Reports:

  • 2000 Progress Report
  • Final

  • Main Center Abstract and Reports:

    R825540    HSRC (1989) - Great Lakes/Mid Atlantic HSRC

    Subprojects under this Center: (EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
    R825540C001 Development and Verification of A Molecular Modeling Approach for Predicting the Sequestration and Bioavailability/Biotoxicity Reduction of Organic Contaminants by Soils and Sediments
    R825540C002 Molecular Modeling of Hydrophobic Organic Contaminants Uptake and Sequestration by Soil Organic Matter
    R825540C003 The Use of Microfiltration and Ultrafiltration Membranes for the Separation, Recovery, and Reuse of Surfactant/Contaminant Solutions
    R825540C004 A Contained Simulation of Field Application of Genetically Engineered Microorganisms (Gems) for the Bioremediation of PCB Contaminated Soils