skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

Abstract

A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmann inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyrationmore » and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.« less

Authors:
 [1];  [2];  [3]
  1. SISSA, V. Bonomea 265, I-34136 Trieste (Italy)
  2. Dipartimento di Fisica, Sapienza Università di Roma and INFN, Sezione di Roma I, P.le Aldo Moro 2, I-00185 Roma (Italy)
  3. Dipartimento di Scienze Fisiche e Chimiche, Università dell’Aquila and CNISM, UdR dell’Aquila, V. Vetoio 10, Loc. Coppito, I-67100 L’Aquila (Italy)
Publication Date:
OSTI Identifier:
22410267
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHAINS; COLLOIDS; CORRELATION FUNCTIONS; DENSITY; FORECASTING; INTERACTIONS; ITERATIVE METHODS; MONOMERS; POLYMERS; SOLUTIONS; SOLVENTS

Citation Formats

D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it, Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it, and Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it. Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions. United States: N. p., 2014. Web. doi:10.1063/1.4904392.
D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it, Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it, & Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it. Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions. United States. doi:10.1063/1.4904392.
D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it, Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it, and Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it. Sun . "Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions". United States. doi:10.1063/1.4904392.
@article{osti_22410267,
title = {Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions},
author = {D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it and Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it and Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it},
abstractNote = {A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmann inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.},
doi = {10.1063/1.4904392},
journal = {Journal of Chemical Physics},
number = 24,
volume = 141,
place = {United States},
year = {Sun Dec 28 00:00:00 EST 2014},
month = {Sun Dec 28 00:00:00 EST 2014}
}