Theory and simulation of chain molecules with multiple bonding sites in an associating solvent

Autor:	Walter G. Chapman, Alejandro J. García-Cuéllar
Rok vydání:	2011
Předmět:	Solvent molecule Chemistry Biophysics Oxide Hard spheres Condensed Matter Physics Multiple bonds Solvent chemistry.chemical_compound Crystallography Chain (algebraic topology) Computational chemistry Tetrahedron Molecule Physical and Theoretical Chemistry Molecular Biology
Zdroj:	Molecular Physics. 109:1911-1924
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268976.2011.599341
Popis:	Although polyethylene oxide (PEO) is soluble in water, polymethylene oxide (PMO) is not, even though PMO has more association sites. Some suggest this is due to orientation effects in the water hydrogen-bond network. A simulation and theory study of the effect of bonding site density on thermodynamic properties and extent of bonding of a linear flexible chain in a hydrogen-bonding solvent is performed. Predictions from Wertheim's theory are compared against simulation results. Thermodynamic properties and extent of bonding were obtained. The solvent molecules are modeled as hard spheres with four association sites in a tetrahedral arrangement. The chains are flexible and consist of six tangent segments of hard spheres with bonding sites that interact with the solvent molecules. A solvent molecule can also form a bond with a second solvent molecule. The association interaction is modeled with an orientation-dependent square-well. The total number of bonding sites on each chain is varied and the effects stu...
Databáze:	OpenAIRE
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