Accession Number : ADA245703


Title :   Meeting on Solute/Solvent Interactions Held in Aberdeen Proving Ground, Maryland on May 29-30, 1991


Descriptive Note : Final rept.


Corporate Author : CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUNDMD


Personal Author(s) : Famini, George R


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a245703.pdf


Report Date : Jan 1992


Pagination or Media Count : 162


Abstract : At the Meeting on Solute/Solvent Interactions there were 16 presenters from CRDEC, Naval Research Laboratory, Environmental Protection Agency, and academic institutions. Over the two day period, the presentations were divided into 4 basic session areas: Equilibrium, Theoretical, New Approaches, and Polymers. Many topic areas applicable to solute/solvent interactions were covered. Most prevalent were applications involving the generalized linear solvation energy relationship (LSER), and new methods to measure the necessary parameters. In addition, theoretical approaches were presented that apply both ab initio and semi-empirical quantum chemical methodologies to the LSER. Two new computer programs were also presented dealing with the prediction of solute/solvent properties. The first, QSAR, is a compilation and thesaurus of quantitative structure activity relationships (QSAR) compiled over the years. The second, SPARC, is an attempt to provide relevant, accurate predictions of properties for EPA related projects.


Descriptors :   *CHEMISTRY , COMPUTER PROGRAMS , MEASUREMENT , METHODOLOGY , MARYLAND , PREDICTIONS , QUANTUM CHEMISTRY , LINEARITY , NAVAL RESEARCH LABORATORIES , THESAURI , SOLVATION , UNIVERSITIES , SOLVENTS , SOLUTES , INTERACTIONS , POLYMERS , THEORY , ENERGY , ACCURACY


Subject Categories : Inorganic Chemistry
      Organic Chemistry
      Physical Chemistry


Distribution Statement : APPROVED FOR PUBLIC RELEASE