Theories and simulations of polymer-based nanocomposites: From chain statistics to reinforcement

G Allegra, G Raos, M Vacatello - Progress in Polymer Science, 2008 - Elsevier
A survey of the present understanding of particle-filled polymers is presented, as obtained
from either theoretical or computational approaches. We concentrate on composites in …

PRISM theory of the structure, thermodynamics, and phase transitions of polymer liquids and alloys

KS Schweizer, JG Curro - Atomistic modeling of physical properties, 2006 - Springer
The recent development of a microscopic theory of the equilibrium properties of polymer
solutions, melts and alloys based on off-lattice Polymer Reference Interaction Site Model …

Molecular structure of bottlebrush polymers in melts

J Paturej, SS Sheiko, S Panyukov, M Rubinstein - Science advances, 2016 - science.org
Bottlebrushes are fascinating macromolecules that display an intriguing combination of
molecular and particulate features having vital implications in both living and synthetic …

Integral equation theories of the structure, thermodynamics, and phase transitions of polymer fluids

KS Schweizer, JG Curro - Advances in Chemical Physics, 1997 - Wiley Online Library
Condensed polymeric fluids exhibit a rich and complex set of experimental phenomena
associated with the combined influences of local, systemspecific monomer structure and …

Theory of phase separation in polymer nanocomposites

JB Hooper, KS Schweizer - Macromolecules, 2006 - ACS Publications
The microscopic polymer reference interaction site model theory of polymer nanocomposites
composed of flexible chains and spherical nanoparticles has been employed to study …

Contact aggregation, bridging, and steric stabilization in dense polymer− particle mixtures

JB Hooper, KS Schweizer - Macromolecules, 2005 - ACS Publications
A detailed computational study of the potential of mean force between a pair of spherical
particles dissolved in a homopolymer melt has been performed using microscopic liquid …

Phase transitions in polymer blends and block copolymer melts: Some recent developments

K Binder - Theories and mechanism of phase transitions …, 2005 - Springer
The classical concepts about unmixing of polymer blends (Flory-Huggins theory) and about
mesophase ordering in block copolymers (Leibler's theory) are briefly reviewed and their …

Unified understanding of the impact of semiflexibility, concentration, and molecular weight on macromolecular-scale ring diffusion

B Mei, GS Grest, S Liu, TC O'Connor… - Proceedings of the …, 2024 - pnas.org
Conformationally fluctuating, globally compact macromolecules such as polymeric rings,
single-chain nanoparticles, microgels, and many-arm stars display complex dynamic …

Structural relaxation and vitrification in dense cross-linked polymer networks: simulation, theory, and experiment

B Mei, TW Lin, GS Sheridan, CM Evans, CE Sing… - …, 2022 - ACS Publications
We present a coordinated experimental, simulation, and theoretical study of how polymer
network permanent cross-links impact the segmental relaxation time over a wide range of …

Structure, surface excess and effective interactions in polymer nanocomposite melts and concentrated solutions

JB Hooper, KS Schweizer, TG Desai… - The Journal of …, 2004 - pubs.aip.org
The Polymer Reference Interaction Site Model (PRISM) theory is employed to investigate
structure, effective forces, and thermodynamics in dense polymer-particle mixtures in the …