Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer

Xiaomeng Liu, Feng He, Carlos Salas, Melissa A. Pasquinelli*, Jan Genzer, Orlando J. Rojas

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Abstract

This study investigates the effect of alcohols on the solution and adsorption properties of symmetric triblock nonionic copolymers comprising blocks of ethylene oxide (EO) and propylene oxide (PO) (EO37PO56EO37). The cloud point, surface tension, critical micelle concentration (CMC), and maximum packing at the air-water interface are determined, and the latter is compared to the amount of polymer that adsorbs from solution onto polypropylene (PP) and cellulose surfaces. The interaction energy and radius of micelles are calculated by using molecular dynamics (MD) simulations. Equivalent MD bead parameters were used in dynamic density functional theory (DDFT) simulations to study the influence of alcohols on the phase behavior of EO37PO56EO37 and its adsorption on PP from aqueous solutions. The simulation results agree qualitatively with the experimental observations. Ethanol acts as a good cosolvent for EO37PO56EO37 and reduces the amount of EO37PO56EO37 that adsorbs on PP surfaces; however, little or no influence is observed on the adsorption on cellulose. Interestingly, longer chain alcohols, such as 1-pentanol, produce the opposite effect. Overall, the solution and adsorption properties of nonionic symmetric triblock copolymers in the presence of alcohols are rationalized by changes in solvency and the hydrophobic effect.

Original languageEnglish
Pages (from-to)1289-1298
Number of pages10
JournalJournal of Physical Chemistry B
Volume116
Issue number4
DOIs
Publication statusPublished - 2 Feb 2012
MoE publication typeA1 Journal article-refereed

Keywords

  • AMPHIPHILIC BLOCK-COPOLYMERS
  • SURFACE-PLASMON RESONANCE
  • DENSITY-FUNCTIONAL THEORY
  • PHASE-BEHAVIOR
  • AQUEOUS-SOLUTIONS
  • MOLECULAR-DYNAMICS
  • MESOSCOPIC SIMULATION
  • FORCE-FIELD
  • POLYMER
  • WATER

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