The possibility to extract velocity correlation quantities from fluctuation thermodynamic properties is explored in the case of macromolecule-solvent mixtures. Indeed, Kirkwood-Buff integrals, G_ij, together with self-diffusion and viscosity data can provide an approximation for distinct diffusion coefficients, DDC, D_ij^d. Herein, we calculate D_ij^d for binary PEG(2)-water(1) systems. These systems show positive values of D_22^d coefficients, indicating strong PEG-PEG interaction, and providing marker of water madiated PEG-PEG networks. The efficiency of several standard DDCs present in literature for D_ij^d analysis is compared, summarizing the usefulness of each one, depending on the non-ideality degree
Use of Kirkwood–Buff Integrals for Extracting Distinct Diffusion Coeffi cients in Macromolecule–Solvent Mixtures / Vergara, Alessandro. - In: MACROMOLECULAR THEORY AND SIMULATIONS. - ISSN 1022-1344. - 25:5(2016), pp. 497-501. [10.1002/mats.201600040]
Use of Kirkwood–Buff Integrals for Extracting Distinct Diffusion Coeffi cients in Macromolecule–Solvent Mixtures
VERGARA, ALESSANDRO
2016
Abstract
The possibility to extract velocity correlation quantities from fluctuation thermodynamic properties is explored in the case of macromolecule-solvent mixtures. Indeed, Kirkwood-Buff integrals, G_ij, together with self-diffusion and viscosity data can provide an approximation for distinct diffusion coefficients, DDC, D_ij^d. Herein, we calculate D_ij^d for binary PEG(2)-water(1) systems. These systems show positive values of D_22^d coefficients, indicating strong PEG-PEG interaction, and providing marker of water madiated PEG-PEG networks. The efficiency of several standard DDCs present in literature for D_ij^d analysis is compared, summarizing the usefulness of each one, depending on the non-ideality degreeI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
