Solubility Parameters - An Introduction C.M. Hansen Hildebrand Parameters and Basic Polymer Solution Thermodynamics Hansen Solubility Parameters Methods and Problems in the Determination of Partial Solubility Parameters Calculation of the Dispersion Solubility Parameter deltad Calculation of the Polar Solubility Parameter deltap Calculation of the Hydrogen Bonding Solubility Parameter deltah Supplementary Calculations And Procedures Hansen Solubility Parameters for Water Theory - The Prigogine Corresponding States Theory, the c12 Interaction Parameter, and the Hansen Solubility Parameters C.M. Hansen Hansen Solubility Parameters (HSP) Resemblance Between Predictions of Hansen Solubility Parameters and Corresponding States Theories The c12Parameter and Hansen Solubility Parameters Comparison of Calculated and Experimental c12 Parameters General Discussion Postscript Statistical Thermodynamic Calculations of the Hydrogen Bonding, Dipolar, and Dispersion Solubility Parameters C. Panayiotou Theory Applications Discussion and Conclusions Appendix I: The Acid Dimerization Appendix II: An Alternative Form of the Polar Term Appendix III: A Group-Contribution Method for the Prediction of delta and deltaD Hansen Solubility Parameters (HSP) in Thermodynamic Models for Polymer Solutions G.M. Kontogeorgis Group Contribution Methods for Estimating Properties of Polymers Activity Coefficients Models Using the HSP Conclusions and Future Challenges Appendix I: An Expression of the FH Model for Multicomponent Mixture Methods of Characterization - Polymers C.M. Hansen Calculation of Polymer HSP Solubility - Examples Swelling - Examples Melting Point Determinations - Effect of Temperature Environmental Stress Cracking Intrinsic Viscosity Measurements Other Measurement Techniques Methods of Characterization - Surfaces C.M. Hansen Hansen Solubility Parameter Correlations with Surface Tension (Surface Free Energy) Method to Evaluate the Cohesion Energy Parameters for Surfaces A Critical View of the Critical Surface Tensions A Critical View of the Wetting Tension Additional Hansen Solubility Parameter Surface Characterizations and Comparisons Self-Stratifying Coatings Maximizing Physical Adhesion Methods of Characterization for Pigments, Fillers, and Fibers C.M. Hansen Methods to Characterize Pigment, Filler, and Fiber Surfaces Discussion - Pigments, Fillers, and Fibers Hansen Solubility Parameter Correlation of Zeta Potential for Blanc Fixe Carbon Fiber Surface Characterization Controlled Adsorption (Self-Assembly) Applications - Coatings and Other Filled Polymer Systems C.M. Hansen Solvents Techniques for Data Treatment Solvents and Surface Phenomena in Coatings (Self-Assembly) Polymer Compatibility Hansen Solubility Parameter Principles Applied to Understanding Other Filled Polymer Systems Hansen Solubility Parameters of Asphalt, Bitumen and Crude Oils P. Redelius Models of Bitumen Asphaltenes Molecular Weight Polarity Solubility Parameters of Bitumen Testing of Bitumen Solubility Hildebrand Solubility Parameters Hansen Solubility Parameters (HSP) The Solubility Sphere Computer Program for Calculation and Plotting of the Hansen 3D Pseudosphere Components of Bitumen Bitumen and Polymers Crude Oil Turbidimetric Titrations BISOM Test Determination of Hansen Solubility Parameter Values for Carbon Dioxide L.L. Williams Methodology One-Component Hildebrand Parameter as a Function of Temperature and Pressure Three-Component (Hansen) Solubility Parameters - Pure CO2 Temperature and Pressure Effects on HSPs: deltad Temperature and Pressure Effects on HSPs: deltap Temperature and Pressure Effects on HSPs: deltah Addendum Appendix I: Ideal Solubility of Gases in Liquids and Published CO2 Solubility Data Use of Hansen Solubility Parameters to Identify Cleaning Applications for "Designer" Solvents J. Durkee A Variety of Solvents Pathology of Soils HSP of Multiple-Component Soils Method for Calculating HSP of Composites (Soils or Solvents) More Realistic View About Evaluating HSP of Composite Soils Method for Choice of Suitable Solvents Reference Soils for Comparison Identification of Designer Solvents An Open Question - Answered Limiting RA Value For Expected Good Cleaning Performance Application of HSP Methodology to Cleaning Operations Analysis of Capability of Designer Solvents Applications - Chemical Resistance C.M. Hansen Chemical Resistance - Acceptable-or-Not Data Effects of Solvent Molecular Size Chemical Resistance - Examples Special Effects with Water Applications - Barrier Polymers C.M. Hansen Concentration-Dependent Diffusion Solubility Parameter Correlations Based on Permeation Phenomena Solubility Parameter Correlation of Polymer Swelling Solubility Parameter Correlation of Permeation Coefficients for Gases General Considerations Applications - Environmental Stress Cracking in Polymers C.M. Hansen ESC Interpreted Using HSP ESC With Nonabsorbing Stress Cracking Initiators Hansen Solubility Parameters - Biological Materials C.M. Hansen and T. Svenstrup Poulsen Hydrophobic Bonding and Hydrophilic Bonding (Self-Association) DNA Cholesterol Lard Human Skin Proteins - Blood Serum and Zein Chlorophyll and Lignin Wood Chemicals and Polymers Urea Water Surface Mobility Chiral Rotation, Hydrogen Bonding, and Nanoengineering Absorption and Diffusion in Polymers C.M. Hansen Steady State Permeation The Diffusion Equation Surface Resistance Side Effects Film Formation by Solvent Evaporation Anomalous Diffusion (Case II, Super Case II) Applications - Safety and Environment C.M. Hansen Substitution Alternative Systems Solvent Formulation And Personal Protection For Least Risk The Danish Mal System - The Fan Selection of Chemical Protective Clothing Uptake of Contents by a Plastic Container Skin Penetration Transport Phenomena The Future Hansen Solubility Parameter Data and Data Quality Group Contribution Methods Polymers as Points - Solvents as Spheres Characterizing Surfaces Materials and Processes Suggested for Further Attention Theoretical Problems Awaiting Future Resolution Appendices Hansen Solubility Parameters for Selected Solvents with the major contribution of Hanno Priebe Hansen Solubility Parameters for Selected Correlations Solubility Data for the Original 33 Polymers and 88 Solvents Index * Each Chapter contains an Abstract, an Introduction, and a Conclusion. Many chapters may also include Acknowledgements, Additional Discussions or General Comments/Considerations, and chapter-specific Key Words, Abbreviations, and Symbols

Hansen Solubility Parameters: A User's Handbook

Before we start, we need a working definition for MOPAC. The following description has been used many times to describe MOPAC: MOPAC is a general-purpose, semiempirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semiempirical Hamiltonians MNDO, AM 1, MINDO/3, and MNDOPM3, and combir_es the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parameterized at the MNDO level include H, Li, Be, B, C, N, O, F, A1, Si, P, S, C1, Ge, Br, Sn, Hg, Pb, and I; at the PM3 level the elements H, C, N, O, F, A1, Si, P, S, C1, Br, and I are available. Within the electronic part of the calculation, molecular and localized orbitals, excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions.

MOPAC: A semiempirical molecular orbital program

The approximate self‐consistent molecular orbital theory with complete neglect of differential overlap (CNDO) presented in earlier papers has been modified in two ways. (a) Atomic matrix elements are chosen empirically using data on both atomic ionization potentials and electron affinities. (b) Certain penetration‐type terms, which led to excess bonding between formally nonbonded atoms in the previous treatment, have been omitted. The new method (denoted by CNDO/2) has been applied to symmetrical triatomic (AB2) and tetratomic (AB3) molecules, for a range of bond angles. The theory leads to calculated equilibrium angles, dipole moments, and bending force constants which are in reasonable agreement with experimental values in most cases.

Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H–Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree–Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree–Fock polarizabilities. The mean...

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Aubrey Lester McClellan

Papers

Tables of experimental dipole moments