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Zherenkova, L. V.; Talitskikh, S. K.; Khalatur, Pavel G.; Khokhlov, Academician A. R.

doi:10.1023/a:1013985305766

Cited by 11 publications

(4 citation statements)

References 9 publications

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“…Therefore, we observe no large-scale aggregation or phase separation for a system containing amphiphilic globules simulated with our side-chain HA model. This is in noticeable contrast with the predictions for amphiphilic linear HP models − , which do not treat hydrophilic side groups explicitly.…”

Section: Resultscontrasting

confidence: 73%

HA (Hydrophobic/Amphiphilic) Copolymer Model: Coil−Globule Transition versus Aggregation

et al. 2004

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For simulating hydrophobic−amphiphilic (HA) copolymers, we have developed a “side-chain” HA model in which hydrophilic (P) interaction sites are attached to hydrophobic (H) main chain, thereby forming amphiphilic (A) monomer units, each with dualistic (hydrophobic/hydrophilic) properties. Using this coarse-grained model, we performed molecular dynamics simulations of the hydrophobically driven self-assembly in a selective solvent, for both single-chain and multichain systems. The focus is on the regime in which H and P interaction sites are strongly segregated. Single-chain simulations are performed for copolymers with the same HA composition but with different distribution of H and A monomer units along the hydrophobic backbone, including regular copolymers comprising H and A units in alternating sequence, (HA) x , regular multiblock copolymers (H L A L ) x composed of H and A blocks of equal lengths L = 3, and quasi-random proteinlike copolymers having quenched primary structure. In a solvent selectively poor for H sites, the proteinlike polyamphiphiles can readily adopt spherical-shaped compact conformations with the hydrophobic chain sections clustered at the globular core and the hydrophilic groups forming the envelope of this core and buffering it from solvent. Because of the fact that these globules are size- and shape-persistent objects, they maintain their morphological integrity even in rather concentrated solutions where no large-scale aggregation is observed. Moreover, we find that the population of aggregates generally decreases with worsening solvent quality. The compact conformations of long regular copolymers tend to be strongly elongated in one direction.

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Section: Resultscontrasting

confidence: 73%

HA (Hydrophobic/Amphiphilic) Copolymer Model: Coil−Globule Transition versus Aggregation

et al. 2004

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“…During the past few years, several papers have appeared that focused on designing methods leading to the formation of random copolymers and studying their physicochemical properties. In particular, Khokhlov and co-workers 17,18,21,22,24,30,[32][33][34][35][36][37] suggested a simple computational scheme for generating copolymers with adjustable monomer sequence distributions, so-called "proteinlike" copolymers ͑PLCs͒, via selective chemical "coloring" of parent homopolymers. Khokhlov and co-workers showed that by adjusting the dimension of a parent homopolymer chain ͑made of, say, A units͒ and exposing this homopolymer to a coloring species ͑say, B͒, a selected number of the A monomers were "colored" with B moieties.…”

Section: Introductionmentioning

confidence: 99%

“…In a series of papers, Khokhlov and co-workers explored the assembly of such simulated PLCs in the bulk and at interfaces and evaluated various thermodynamic characteristics. 17,18,21,22,24,30,[32][33][34][35][36][37] Since the introduction of the coloring scheme of Khokhlov and co-workers, several experimental studies have appeared that aimed at synthesizing random copolymers with tunable monomer sequence distributions. [39][40][41][42][43][44][45][46] Early works utilized poly ͑N-isopropyl acrylamide͒ ͑PNIPAAm͒, which undergoes a coil-to-globule transition in aqueous solutions; PNIPAAm expands at temperatures below Ϸ32°C and collapses at temperatures above Ϸ32°C.…”

Section: Introductionmentioning

confidence: 99%

Design of random copolymers with statistically controlled monomer sequence distributions via Monte Carlo simulations

Semler

Genzer

2006

The Journal of Chemical Physics

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We use Monte Carlo simulations to model the formation of random copolymers with tunable monomer sequence distributions. Our scheme is based on the original idea proposed a few years ago by Khokhlov and Khalatur [Physica A 249, 253 (1998); Phys. Rev. Lett. 82, 3456 (1999)], who showed that the distribution of species B in A-B random copolymers can be regulated by (a) adjusting the coil size of a homopolymer A and (b) chemically modifying ("coloring") monomers that reside at (or close to) the periphery of the coil with species B. In contrast to Khokhlov and Khalatur's work, who modeled the polymer modification by performing the coloring instantaneously, we let the chemical coloring reaction progress over time using computer simulations. We show that similar to Khokhlov and Khalatur's work, the blockiness (i.e., number of consecutive monomers) of the B species along the A-B copolymer increases with increasing degree of collapse of the parent homopolymer A. A simple analysis of the A-B monomer sequences in the copolymers reveals that monomer sequence distributions in homopolymers "colored" under collapsed conformations possess certain degrees of self-similarity, while there is no correlation found among the monomer sequence distributions formed by coloring homopolymers with expanded conformations.

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“…A quantitative theory of the binary systems, such as homopolymer/nanometer-scale monodispersed particles, was suggested recently in the limits of statistical physics. [57][58][59][60] The effect of a solvent was taken into consideration by variation of the polymer/particle interaction energy. This theory has comprehended practically all phenomena found in the polymer/small particles mixtures.…”

Section: Inter-and Intramolecular Polycomplexes In Polydispersed Collmentioning

confidence: 99%

Inter- And Intramolecular Polycomplexes in Polydispersed Colloidal Systems

Zheltonozhskaya

Permyakova

Eremenko

2009

Hydrogen-Bonded Interpolymer Complexes

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Problems of stability in polymer-colloidal systems are discussed from the viewpoints of classical colloidal chemistry, macromolecular chemistry and statistical physics. The special situation in the systems containing polydispersed colloidal particles is highlighted. The behavior of the InterPC (PSMA+PEO) composed of poly(styrene-altmaleic acid) and poly(ethylene oxide), and also of the IntraPC (PVAPAAm) formed in the poly(vinyl alcohol)-graft-polyacrylamide copolymers in mono-and polydispersed silica/water suspensions is considered in order to explain the fact of a principally higher flocculating capability of polycomplexes as compared with individual polymer components. The approaches of colloidal and macromolecular chemistry are used in conjunction in these studies. The development of complicated non-equilibrium competitive processes in the ternary systems containing chemically complementary polymer components and polydispersed colloidal particles is demonstrated. The existence of an additional thermodynamic factor of attraction between large micrometer-scale particles covered by adsorption layers of polycomplexes and between triple polymer-colloidal complexes formed by both polymer components and nanoparticles is shown.

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Untitled

Cited by 11 publications

References 9 publications

HA (Hydrophobic/Amphiphilic) Copolymer Model: Coil−Globule Transition versus Aggregation

HA (Hydrophobic/Amphiphilic) Copolymer Model: Coil−Globule Transition versus Aggregation

Design of random copolymers with statistically controlled monomer sequence distributions via Monte Carlo simulations

Inter- And Intramolecular Polycomplexes in Polydispersed Colloidal Systems

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