Environmental screening of future gasoline additives : computational tools to estimate chemical partitioning and forecast widespread groundwater contamination

(cont.) application of Raoult's law for the same set of systems. An approach was developed which relates the empirical LSER solute polarity parameter, pi2Ĥ, to two more fundamental quantities: a polarizability term and a computed solvent accessible surface electrostatic term. Electrostatics computations employed dielectric field continuum models and a density functional theory (B3LYP) or efficient Hartree-Fock (HF/MIDI!) method for 90 polar and nonpolar organic solutes. Predicted pi2Ĥ values had a correlation coefficient of 0.95 and standard deviation of 0.11 relative to empirically measured values. The resulting model relies on only two fitted coefficients and has the additional advantage of potential applicability to any solute composed of C, H, N, O, S, F, C1, and Br.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Civil and Environmental Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2004

Author dc:creator

• Arey, J. Samuel (Jeremy Samuel), 1975-

Advisor dc:contributor.advisor

• Philip M. Gschwend.

• Civil and Environmental Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

en_US

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/28638

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/28638