A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations:  the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered. The calculated solvation energies for 19 neutral molecules in water are found in very good agreement with experimental data; the solvent-induced geometry relaxation is studied for some closed and open shell molecules, at HF and DF levels. The computational times are very satisfying:  the self-consistent energy evaluation needs a time 15−30% longer than the corresponding procedure in vacuo, whereas the calculation of energy gradients is only 25% longer than in vacuo for medium size molecules.

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Poly(N-isopropylacrylamide): experiment, theory and application

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

http://wwwcourses.sens.buffalo.edu/ce435/Riess03.pdf

Micellization of block copolymers

Self-assembled monolayers (SAMs) of ω-functionalized long-chain alkanethiolates on gold films are excellent model systems with which to study the interactions of proteins with organic surfaces. Mon...

https://science.sciencemag.org/content/sci/252/5009/1164.full.pdf

Self-assembled organic monolayers: model systems for studying adsorption of proteins at surfaces

Diagramme de phases du systeme PEO-eau calcule en utilisant la theorie de Flory; accord semi-quantitatif avec l'experience

A new model for upper and lower critical solution temperatures in poly(ethylene oxide) solutions

An experimental investigation of the interactions between nonionic polymers, such as ethyl(hydroxyethyl)cellulose and poly(ethylene oxide), and small molecules (alcohols, inorganic salts, and surfactants) in solution is presented and discussed. The experimental tool in the investigation is cloud point (CP) measurements. The studied polymers belong to a class of colloids which displays a decreased solubility with increasing temperature in aqueous (and certain nonaqueous) solutions. At the CP temperature, the system is transformed from a single isotropic solution to a two-phase system. If binding of the cosolutes occurs, this may lead to either an increase or a decrease in polymer solubility

Phase diagrams of nonionic polymer-water systems. Experimental and theoretical studies of the effects of surfactants and other cosolutes

Phase behavior of a system of cationic surfactant and anionic polyelectrolyte : the effect of salt

The phase behavior of the system tetradecyltrimethylammonium bromide (TTAB)-sodium hyaluronate (NaHy)-water has been investigated. Samples giving phase separation have been equilibrated, and the compositions of the separate phases have been determined

Phase diagram of a system of cationic surfactant and anionic polyelectrolyte: tetradecyltrimethylammonium bromide-hyaluronan-water

The 13C NMR chemical shift was used as a probe for the average partition of rotational conformers around the C-C bond in the O-CH2-CH2-O segments of polyethylene oxide). Dividing the conformers int ...

Gunnar Karlstroem

Papers

A new model for upper and lower critical solution temperatures in poly(ethylene oxide) solutions

Phase diagrams of nonionic polymer-water systems. Experimental and theoretical studies of the effects of surfactants and other cosolutes

Phase behavior of a system of cationic surfactant and anionic polyelectrolyte : the effect of salt

Phase diagram of a system of cationic surfactant and anionic polyelectrolyte: tetradecyltrimethylammonium bromide-hyaluronan-water

Conformational adaption of poly(ethylene oxide): A carbon-13 NMR study