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Title: Penetrant shape effects on activated dynamics and selectivity in polymer melts and networks based on self-consistent cooperative hopping theory

Journal Article · · Soft Matter
DOI: https://doi.org/10.1039/D3SM01139A · OSTI ID:2205122
ORCiD logo [1]; ORCiD logo [2]
  1. Department of Materials Science, University of Illinois, Urbana, IL 61801, USA, Materials Research Laboratory, University of Illinois, Urbana, IL 61801, USA
  2. Department of Materials Science, University of Illinois, Urbana, IL 61801, USA, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA, Department of Chemical and Biomolecular Engineering, University of Illinois, Urbana, IL 61801, USA, Materials Research Laboratory, University of Illinois, Urbana, IL 61801, USA

We generalize and apply the microscopic self-consistent cooperative hopping theory for activated penetrant dynamics in polymer melts and crosslinked networks to address the role of highly variable non-spherical molecular shape.

Sponsoring Organization:
USDOE
OSTI ID:
2205122
Journal Information:
Soft Matter, Journal Name: Soft Matter Vol. 19 Journal Issue: 45; ISSN 1744-683X
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (62)

Local structure of semiflexible polymer melts journal July 1990
Dynamics of Nanoparticles in Polydisperse Polymer Networks: from Free Diffusion to Hopping journal September 2021
Enhanced Heterogeneous Diffusion of Nanoparticles in Semiflexible Networks journal February 2021
Diffusion and Mass Transfer book March 2013
Self-Dynamics and Collective Swap-Driven Dynamics in a Particle Model for Vitrimers journal January 2018
Theoretical perspective on the glass transition and amorphous materials journal June 2011
Pushing the limits on possibilities for large scale gas separation: which strategies? journal August 2000
Microscopic Dynamics and Viscoelasticity of Vitrimers journal August 2022
Application of free-volume theory to self diffusion of solvents in polymers below the glass transition temperature: A review journal September 2011
Cooperative activated hopping dynamics in binary glass-forming liquids: effects of the size ratio, composition, and interparticle interactions journal January 2023
Microscopic Theory of Dynamically Heterogeneous Activated Relaxation as the Origin of Decoupling of Segmental and Chain Relaxation in Supercooled Polymer Melts journal June 2020
Synthesis and application of thermally reversible heterogels for drug delivery journal July 1990
Light Scattering of Stiff Chain Polymers journal April 1973
Two-step relaxation and the breakdown of the Stokes-Einstein relation in glass-forming liquids journal November 2019
Experimental test of a predicted dynamics–structure–thermodynamics connection in molecularly complex glass-forming liquids journal April 2021
Vitrimers: Using Dynamic Associative Bonds to Control Viscoelasticity, Assembly, and Functionality in Polymer Networks journal March 2022
Dynamic free energies, cage escape trajectories, and glassy relaxation in dense fluids of uniaxial hard particles journal September 2010
Size-dependent penetrant diffusion in polymer glasses journal January 2018
Volumetric and Rheological Properties of Vitrimers: A Hybrid Molecular Dynamics and Monte Carlo Simulation Study journal September 2020
Correlated matrix-fluctuation-mediated activated transport of dilute penetrants in glass-forming liquids and suspensions journal May 2017
How Segmental Dynamics and Mesh Confinement Determine the Selective Diffusivity of Molecules in Cross-Linked Dense Polymer Networks journal February 2023
Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers journal January 2018
Elucidation of the physical factors that control activated transport of penetrants in chemically complex glass-forming liquids journal October 2022
A collective elastic fluctuation mechanism for decoupling and stretched relaxation in glassy colloidal and molecular liquids journal January 2020
Structural Relaxation and Vitrification in Dense Cross-Linked Polymer Networks: Simulation, Theory, and Experiment journal May 2022
The solution-diffusion model: a review journal November 1995
How the Shape and Chemistry of Molecular Penetrants Control Responsive Hydrogel Permeability journal December 2020
Nonuniversal Coupling of Cage Scale Hopping and Collective Elastic Distortion as the Origin of Dynamic Fragility Diversity in Glass-Forming Polymer Liquids journal December 2016
Tuning Selectivities in Gas Separation Membranes Based on Polymer-Grafted Nanoparticles journal November 2020
Self-Healing Polymers and Composites journal June 2010
Local-Average Free Volume Correlates with Dynamics in Glass Formers journal April 2022
Hydrogels and drug delivery journal October 1997
Designing hydrogels for controlled drug delivery journal October 2016
Ideal glass transitions, shear modulus, activated dynamics, and yielding in fluids of nonspherical objects journal January 2007
Molecular Simulations of Solute Transport in Polymer Melts journal July 2017
Long Wavelength Thermal Density Fluctuations in Molecular and Polymer Glass-Forming Liquids: Experimental and Theoretical Analysis under Isobaric Conditions journal November 2021
Energy-efficient polymeric gas separation membranes for a sustainable future: A review journal August 2013
Polymers with autonomous life-cycle control journal December 2016
Hopping Diffusion of Nanoparticles in Polymer Matrices journal January 2015
Theory of coupled translational-rotational glassy dynamics in dense fluids of uniaxial particles journal July 2009
50th Anniversary Perspective : Polymers and Mixed Matrix Membranes for Gas and Vapor Separation: A Review and Prospective Opportunities journal October 2017
Understanding the Roles of Mesh Size, Tg, and Segmental Dynamics on Probe Diffusion in Dense Polymer Networks journal November 2021
Activated relaxation in supercooled monodisperse atomic and polymeric WCA fluids: Simulation and ECNLE theory journal March 2022
Reaction-rate theory: fifty years after Kramers journal April 1990
The solute size effect in rotational diffusion experiments: A test of microscopic friction theories journal July 1988
Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids journal July 2020
Ideal vitrification, barrier hopping, and jamming in fluids of modestly anisotropic hard objects journal October 2007
Theory of the effect of external stress on the activated dynamics and transport of dilute penetrants in supercooled liquids and glasses journal August 2021
The influence of shape on the glassy dynamics of hard nonspherical particle fluids. I. Dynamic crossover and elasticity journal June 2009
Integral-equation theory of the structure of polymer melts journal January 1987
Dynamical Theory of Segmental Relaxation and Emergent Elasticity in Supercooled Polymer Melts journal March 2015
Fundamental water and salt transport properties of polymeric materials journal January 2014
Molecular Simulation of Permeation of Small Penetrants through Membranes. 1. Diffusion Coefficients journal August 1994
Brownian motion in a field of force and the diffusion model of chemical reactions journal April 1940
Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks journal May 2023
Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. I. General formulation and application to hard sphere fluids journal May 2014
Theory of the Effects of Specific Attractions and Chain Connectivity on the Activated Dynamics and Selective Transport of Penetrants in Polymer Melts journal October 2022
Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants journal July 2023
Diffusion in polymer—solvent systems. I. Reexamination of the free-volume theory journal March 1977
Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquids journal May 2014
The influence of shape on the glassy dynamics of hard nonspherical particle fluids. II. Barriers, relaxation, fragility, kinetic vitrification, and universality journal June 2009
Experimental Tests of a Theoretically Predicted Noncausal Correlation between Dynamics and Thermodynamics in Glass-forming Polymer Melts journal October 2021