Application of molecular dynamics computer simulations to evaluate polymer–solvent interactions / Armando Gama Goicochea in JOURNAL OF COATINGS TECHNOLOGY AND RESEARCH, Vol. 9, N° 3 (05/2012)  

[article]  inJOURNAL OF COATINGS TECHNOLOGY AND RESEARCH > Vol. 9, N° 3 (05/2012) . - p. 279-286 Titre : Application of molecular dynamics computer simulations to evaluate polymer–solvent interactions Type de document : texte imprimé Auteurs : Armando Gama Goicochea, Auteur ; Manuel Briseño, Auteur Année de publication : 2012 Article en page(s) : p. 279-286 Note générale : Bibliogr. Langues : Américain (ame) Catégories : Copolymères séquencés Dynamique moléculaire Paramètres de solubilité Polymères -- Solubilité Simulation par ordinateur solvants Index. décimale : 667.9 Revêtements et enduits Résumé : In this article, systematic calculation of the radius of gyration (R g) of a block copolymer immersed in various solvents is presented. Using atomistically detailed, molecular dynamics computer simulations, we carry out the calculation of R g at different polymerization degrees, for each solvent. Our results show that, given a solvent and a polymerization degree, R g can display different values. This aspect is found to be a consequence of the spatial conformation of the constitutive blocks that make up the polymer molecule. Finally, we find that there exists a correlation between R g and the solubility parameter and that the trend in R g predicted by our calculations agrees with previous experimental results. DOI : 10.1007/s11998-011-9364-8 En ligne : https://link.springer.com/content/pdf/10.1007%2Fs11998-011-9364-8.pdf Format de la ressource électronique : Pdf Permalink : https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=15952 [article]

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On the potential of mean force of a sterically stabilized dispersion / R. Catarino Centeno in JOURNAL OF COATINGS TECHNOLOGY AND RESEARCH, Vol. 11, N° 6 (11/2014)  

[article]  inJOURNAL OF COATINGS TECHNOLOGY AND RESEARCH > Vol. 11, N° 6 (11/2014) . - p. 1023-1031 Titre : On the potential of mean force of a sterically stabilized dispersion Type de document : texte imprimé Auteurs : R. Catarino Centeno, Auteur ; E. Perez, Auteur ; Armando Gama Goicochea, Auteur Année de publication : 2014 Article en page(s) : p. 1023-1031 Note générale : Bibliogr. Langues : Américain (ame) Catégories : Colloides Dioxyde de titane Dispersions et suspensions -- Stabilité Dynamique moléculaire Polymères ramifiés Thermochimie Index. décimale : 667.9 Revêtements et enduits Résumé : The potential of mean force (PMF) is the total free energy of a many-body colloidal system, and consequently it includes all the interactions the colloids experience due to collisions with themselves and with the solvent. Here, the PMF of a colloidal dispersion under various circumstances of current interest, such as varying solvent quality, polymer coating thickness, and addition of electrostatic interaction, is obtained from radial distribution functions available from the literature. They are based on implicit-solvent, computer simulation studies of a model TiO2 dispersion that takes into account three major components to the interaction between colloidal particles, namely van der Waals attraction, repulsion between polymer coating layers, and a hard-core particle repulsion. In addition, a screened form of the electrostatic interaction was included. It is argued that optimal conditions for dispersion stability can be derived from a comparative analysis of the PMF under the different situations studied. This thermodynamics-based analysis is believed to be more accessible to specialists working on the development of improved colloidal formulations than that based on the more abstract, radial distribution functions. DOI : 10.1007/s11998-014-9600-0 En ligne : https://link.springer.com/content/pdf/10.1007%2Fs11998-014-9600-0.pdf Format de la ressource électronique : Pdf Permalink : https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=22358 [article]

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