Characterization of Chelsea Humic Acid and Lanchine Kerogen by Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
EMSL Project ID
1783
Abstract
The primary objective of this research is to develop a molecular level understanding of the uptake of hydrophobic organic compounds by CHA and LK. To achieve this objective, we propose to implement the hierarchical approach outlined in Figure 1. This combines experimental characterization with computer assisted structure elucidation and molecular simulations (molecular mechanics and molecular dynamics) to develop and validate 3-D molecular models for CHA and LK. These 3-D models will be then used as input to molecular simulations software to: 1. estimate the binding energy and Flory-Huggins entahlpic interaction parameters of phenanthrene with CHA, CP and LK 2. simulate the sorption of aqueous solutions of phenanthrene onto CHA and LK 3. estimate the permeation of phenanthrene through model CHA matrices
Project Details
Project type
Exploratory Research
Start Date
1999-12-29
End Date
2001-09-30
Status
Closed
Released Data Link
Team
Principal Investigator