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Christopher Cramer
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Cramer, C. J.; Truhlar, D. G. ÒSMx Continuum Models for Condensed PhasesÓ in Trends and Perspectives in Modern Computational Science; Lecture Series on Computer and Computational Sciences Vol. 6 ; Maroulis, G. , Simos, T. E., Eds. ; Brill /VSP, Leiden, 2006; pp. 112-140. SMx Continuum Models for Condensed Phases Christopher J. Cramer1 and Donald G. Truhlar1 Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, MN 55455-0431, USA Abstract: The SMx continuum models are designed to include condensed-phase effects in classical and quantum mechanical electronic structure calculations and can also be used for calculating geometries and vibrational frequencies in condensed phases. Originally developed for homogeneous liquid solutions, the SMx models have seen substantial application to more complicated condensed phases as well, e.g., the air-water interface, soil, phospholipid membranes, and vapor pressures of crystals as well as liquids. Bulk electrostatics are accounted for via a generalized Born formalism, and other physical contributions to free energies of interaction between a solute and the surrounding condensed phase are modeled by environmentally sensitive atomic surface tensions associated with solute atoms having surface area exposed to the surrounding medium. The underlying framework of the models, including the charge models used for the electrostatics, and some of the modelsÕ most recent extensions are summarized in this report. In addition, selected applications to environmental chemistry problems are presented. Keywords: Solvation; Polarization; Partitioning; Solubility; Thermodynamics; Vapor pressure; Electrochemistry 1. Introduction and Underlying Physics Many excellent reviews of the general theory and development of continuum solvation models are available [1-13], so this contribution will not attempt to provide yet another comprehensive overview of these powerful techniques. Instead, we focus specifically on the history and present status of the SMx models, which have also been reviewed [14-18], but not recently enough to include the latest developments included here. The ÒxÓ in SMx contains information about the model. Any number standing alone (e.g., 1, 2, 3, or 4) or preceding a decimal point (e.g., the Ò5Ó in SM5.42) indicates the generation of the model, and generations have typically been defined by a substantial change in the algorithmic approach undertaken for electrostatics, surface tensions, parameterization strategies, or some combination thereof as outlined in more detail below. Any number or numbers following a decimal point (e.g., the Ò42Ó in SM5.42) generally provide information about the charge models used to represent the solute charge distribution (this is also discussed in more detail below). At the foundation of the SMx models is a partitioning of the free energy of transfer from the gas phase to the condensed phase into two components [19] (1) where the first term on the right-hand-side is, at the quantum mechanical level, computed as 1 Corresponding authors. E-mail: cramer@umn.edu; truhlar@umn.edu.
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