Models of natural organic matter and interactions with organic contaminants |
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| Institution: | 1. Department of Geosciences, Pennsylvania State University, University Park, PA 16802, USA;2. Remediation Research Laboratory, Chemistry and Biochemistry Branch, Space and Naval Warfare Systems Center D361, San Diego, CA 92152-6325, USA;1. Department of Applied Chemistry, AISSMS-CoE, Pune, India;2. Department of Chemistry, Savitribai Phule Pune University, Pune, India;3. Department of Chemistry, Shri. Shivaji Science College, Amravati, India;1. State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan, 430074, China;2. Department of Statistical Physics, St. Petersburg State University, Ulyanovskaya St. 1, Petrodvorets, St. Petersburg 198504, Russia;1. Department of Ophthalmology, University of Texas Southwestern Medical Center, 5323 Harry Hines Blvd, Dallas, TX 75390-9057, USA;2. Department of Pharmacology, University of Texas Southwestern Medical Center, 5323 Harry Hines Blvd, Dallas, TX 75390-9040, USA;1. State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China;2. South China Institute of Environmental Sciences, Ministry of Environmental Protection, Guangzhou, China;3. College of Geoscience and Surveying Engineering, China University Mining and Technology, Beijing 100083, China;4. USDA-ARS Southern Regional Research Center, 1100 Robert E Lee Blvd, New Orleans, LA 70124, USA;5. Center for Environmental Systems, Stevens Institute of Technology, Hoboken, NJ 07030, USA;6. Department of Biomedical and Veterinary Biosciences and Toxicology Centre, University of Saskatchewan, Saskatoon, Saskatchewan, Canada;1. The Center for Endemic Disease Control, Chinese Center for Disease Control and Prevention, Harbin Medical University, Harbin 150081, Heilongjiang, China;2. Qinghai Institute for Endemic Disease Prevention and Control Xining 811602, Qinghai, China |
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| Abstract: | Adsorption of organic contaminants onto soils, sediments and other particulates has the potential to be a major controlling factor in their bioavailability, fate and behavior in the environment. Models for estimating the amount and stability of sorbed organic contaminants based on the fraction of organic carbon in a soil or sediment can oversimplify the process of sorption in the environment. In order to help understand sorption of organic contaminants in soils and sediments, we modeled various components of natural organic matter (NOM) that are possible substrates for sorption. These substrates include soot particles, lignin, humic and fulvic acids. The molecular scale interactions of selected aromatic hydrocarbons with different substrates were also simulated. Results of the simulations include the 3-D structures of the NOM components, changes in structure with protonation state and solvation and the sorption energy between PAH and substrate. This last parameter is an indicator of the amount of contaminant that will sorb and the energy required to free the contaminant from the substrate. Although the simulation results presented in this paper represent a first-order examination of NOM and contaminant interactions, the findings highlight a number of essential features that should be included in future molecular models of NOM and contaminant sorption. |
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