Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite
- 6 July 2007
- journal article
- Published by Wiley in European Journal of Soil Science
- Vol. 58 (4), 945-957
- https://doi.org/10.1111/j.1365-2389.2007.00939.x
Abstract
No abstract availableKeywords
This publication has 39 references indexed in Scilit:
- Cation–π Bonding: A New Perspective on the Sorption of Polycyclic Aromatic Hydrocarbons to Mineral SurfacesJournal of Environmental Quality, 2004
- On the Cavitation Energy of WaterChemistry – A European Journal, 2003
- Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum ModelThe Journal of Physical Chemistry B, 2002
- Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force fieldJournal of Computational Chemistry, 2001
- Adsorption of 1,3,5-Trinitrobenzene on the Siloxane Sites of Clay Minerals: Ab Initio Calculations of Molecular ModelsThe Journal of Physical Chemistry B, 1999
- Laboratory and Field Scale Evaluation of Geochemical Controls on Groundwater Transport of Nitroaromatic Ammunition ResiduesEnvironmental Science & Technology, 1999
- Adsorption of substituted nitrobenzenes and nitrophenols to mineral surfacesEnvironmental Science & Technology, 1993
- RELATIONSHIP BETWEEN THE SOIL SORPTION CONSTANTS FOR PESTICIDES AND THEIR PHYSICOCHEMICAL PROPERTIESEnvironmental Toxicology and Chemistry, 1989
- Partition equilibriums of nonionic organic compounds between soil organic matter and waterEnvironmental Science & Technology, 1983
- Thermodynamics of cavity formation in water. A molecular dynamics studyFaraday Symposia of the Chemical Society, 1982