A general, analytically tractable, nonperturbative theory of the equilibrium structure dense polymer melts is proposed on basis modern integral-equation theories molecular liquids. Calculations are presented for rings obeying Gaussian statistics and interacting via hard-core repulsions. The correlation hole, compressibility, static factor found to be sensitive functions liquid density degree polymerization.

An equilibrium theory of polymer melts, developed previously by us for rings, is generalized to include linear chains. This based on the reference interaction site model (RISM) integral equation approach Chandler and co-workers molecular liquids. We are able construct a tractable formalism high problem employing fact that molecule in melt ideal. leads set coupled, nonlinear equations intermolecular radial distribution functions. A simple optimized perturbative scheme long chains relative...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTLocal structure of semiflexible polymer meltsKevin G. Honnell, John Curro, and Kenneth S. SchweizerCite this: Macromolecules 1990, 23, 14, 3496–3505Publication Date (Print):July 1, 1990Publication History Published online1 May 2002Published inissue 1 July 1990https://doi.org/10.1021/ma00216a018RIGHTS & PERMISSIONSArticle Views710Altmetric-Citations175LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheory of polymer melts: an integral equation approachJohn G. Curro and Kenneth S. SchweizerCite this: Macromolecules 1987, 20, 8, 1928–1934Publication Date (Print):August 1, 1987Publication History Published online1 May 2002Published inissue 1 August 1987https://pubs.acs.org/doi/10.1021/ma00174a040https://doi.org/10.1021/ma00174a040research-articleACS PublicationsRequest reuse permissionsArticle Views825Altmetric-Citations170LEARN ABOUT THESE...

Our recently developed RISM integral equation theory of the structure and thermodynamics homopolymer melts is generalized to polymer mixtures. The mean spherical approximation (MSA) closure Ornstein–Zernike equations employed, in conjunction with neglect explicit chain end effects assumption ideality intramolecular structure. detail for binary blends, random phase (RPA) form concentration fluctuation scattering rigorously obtained by enforcing incompressibility. A microscopic, wave...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTA theoretical basis for viscoelastic relaxation of elastomers in the long-time limitJohn G. Curro and Philip PincusCite this: Macromolecules 1983, 16, 4, 559–562Publication Date (Print):April 1, 1983Publication History Published online1 May 2002Published inissue 1 April 1983https://pubs.acs.org/doi/10.1021/ma00238a014https://doi.org/10.1021/ma00238a014research-articleACS PublicationsRequest reuse permissionsArticle...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDiffusion model for volume recovery in glassesJohn G. Curro, R. Lagasse, and Robert SimhaCite this: Macromolecules 1982, 15, 6, 1621–1626Publication Date (Print):November 1, 1982Publication History Published online1 May 2002Published inissue 1 November 1982https://pubs.acs.org/doi/10.1021/ma00234a032https://doi.org/10.1021/ma00234a032research-articleACS PublicationsRequest reuse permissionsArticle Views380Altmetric-Citations131LEARN ABOUT THESE...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTFree volume and the kinetics of aging polymer glassesRichard E. Robertson, Robert Simha, John G. CurroCite this: Macromolecules 1984, 17, 4, 911–919Publication Date (Print):April 1, 1984Publication History Published online1 May 2002Published inissue 1 April 1984https://pubs.acs.org/doi/10.1021/ma00134a064https://doi.org/10.1021/ma00134a064research-articleACS PublicationsRequest reuse permissionsArticle Views509Altmetric-Citations113LEARN ABOUT...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTIntegral equation theory of polymer melts: intramolecular structure, local order, and the correlation holeKenneth S. Schweizer John G. CurroCite this: Macromolecules 1988, 21, 10, 3070–3081Publication Date (Print):October 1, 1988Publication History Published online1 May 2002Published inissue 1 October 1988https://doi.org/10.1021/ma00188a027RIGHTS & PERMISSIONSArticle Views477Altmetric-Citations92LEARN ABOUT THESE METRICSArticle Views are...

In this investigation, a Monte Carlo method was developed for the determination of equilibrium, configuration-dependent properties by computer simulation (short chains) multiple chain polymer systems. This demonstrated on system oligimers fifteen and twenty units in which effect density average configuration studied. Two distinct regions were observed. dilute range, mean square end-to-end distance found to be independent concentration. At higher concentrations, where overlap domains occur,...

Recently we (J.G.C. and K.S.S.) formulated a tractable ‘‘reference interaction site model’’ (RISM) integral equation theory of flexible polymer liquids. The purpose this paper is to compare the results with recent molecular dynamics simulations (G.S.G. K.K.) on dense chain liquids degree polymerization N=50 200. Specific comparisons were made between simulation for intramolecular structure factor ω̂(k) intermolecular radial distribution function g(r) in liquid. In particular it was possible...

The present theoretical approach to rubberlike elasticity is novel in that it utilizes the wealth of information which rotational isomeric state theory provides on spatial configurations chain molecules. Specifically, Monte Carlo calculations based approximation are used simulate configurations, and thus distribution functions for end-to-end separation r chains. Results presented polyethylene (PE) [CH−2] polydimethylsiloxane (PDMS) [Si(CH3)2–O–] chains most quite short, order elucidate...

The reference interaction site model (RISM) integral-equation approach to polymeric liquids is generalized allow a self-consistent determination of single-chain and intermolecular pair correlations. Nonlinear medium-induced effects on intrachain statistics are described at the level interactions. Tractable schemes implement self-consistency aspect formulated for semiflexible rotational isomeric state chain models, applied numerically concentrated solutions melts polymers. Theoretical results...

Bimodal, poly(dimethylsiloxane) (PDMS) networks containing a large mole fraction of very short chains have been shown to be unusually tough elastomers. The purpose this investigation is understand the rubber elasticity behavior these bimodal networks. As first approach, we assumed that average chain deformation affine. This deformation, however, partitioned nonaffinely between long and so free energy minimized. Gaussian statistics are used for chains. distribution function found from Monte...

Polymer-RISM (Reference-interaction-site-model) theory is used to examine the local structure of a dense polyethylene melt near freezing point. Predictions for static factor are found be in quantitative agreement with new x-ray diffraction data obtained at 430 K and 1 atm.

A general off-lattice microscopic theory of the equilibrium properties polymer mixtures is developed based on reference interaction site model integral equation methods. derivation a random-phase-approximation--like scattering function presented along with fully microscopic, formula for effective \ensuremath{\chi} parameter measured in small-angle neutron-scattering experiments. Numerical results an athermal, Gaussian-chain--polymer binary blend are as concentration, packing fraction,...

The effects of sequential cross-linking and scission polymer networks formed in two states strain are investigated using molecular dynamics simulations. Two-stage studied which a network the unstrained state (stage 1) undergoes additional uniaxially strained 2). equilibrium stress is measured before after removing some or all original cross-links. results interpreted terms generalized independent hypothesis. In where first-stage cross-links subsequently removed, fraction (quantified by...

We hypothesize that the shift of glass transition temperature polymers in confined geometries can be largely attributed to inhomogeneous density profile liquid. Accordingly, we assume state approximated by Tg a corresponding homogeneous, bulk polymer, but at equal average system. Simple models based on this hypothesis give results which are agreement with experimental measurements liquids.

A microscopic statistical mechanical theory for the virial equation of state polymer liquids is developed by combining reference interaction site model (RISM) integral methods flexible chain molecules with a superposition approximation three-body orientational correlation functions. compact expression pressure obtained athermal (hard core) fluids neglecting explicit end effects. An analytical analysis contributions to carried out polymers and scaling dependence on length monomer density...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTViscoelasticity of randomly crosslinked polymer networks. Relaxation dangling chainsJohn G. Curro, Dale S. Pearson, and Eugene HelfandCite this: Macromolecules 1985, 18, 6, 1157–1162Publication Date (Print):June 1, 1985Publication History Published online1 May 2002Published inissue 1 June 1985https://pubs.acs.org/doi/10.1021/ma00148a020https://doi.org/10.1021/ma00148a020research-articleACS PublicationsRequest reuse permissionsArticle...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSelf-consistent integral equation theory for the equilibrium properties of polymer solutionsJ. Melenkevitz, K. S. Schweizer, and J. G. CurroCite this: Macromolecules 1993, 26, 23, 6190–6196Publication Date (Print):November 1, 1993Publication History Published online1 May 2002Published inissue 1 November 1993https://pubs.acs.org/doi/10.1021/ma00075a009https://doi.org/10.1021/ma00075a009research-articleACS PublicationsRequest reuse permissionsArticle...

We modeled the effects of temperature, degree polymerization, and surface coverage on equilibrium structure tethered poly(N-isopropylacrylamide) chains immersed in water. employed a numerical self-consistent field theory where experimental phase diagram was used as input to theory. At low temperatures, composition profiles are approximately parabolic extend into solvent. In contrast, at temperatures above LCST bulk solution, polymer collapsed near surface. The layer thickness effective...