Weak and strong gels and the emergence of the amorphous solid state

JF Douglas - Gels, 2018 - mdpi.com
Gels are amorphous solids whose macroscopic viscoelastic response derives from
constraints in the material that serve to localize the constituent molecules or particles about …

Energy-renormalization for achieving temperature transferable coarse-graining of polymer dynamics

W Xia, J Song, C Jeong, DD Hsu, FR Phelan Jr… - …, 2017 - ACS Publications
The bottom-up prediction of the properties of polymeric materials based on molecular
dynamics simulation is a major challenge in soft matter physics. Coarse-grained (CG) …

Polymer glass formation: Role of activation free energy, configurational entropy, and collective motion

WS Xu, JF Douglas, ZY Sun - Macromolecules, 2021 - ACS Publications
We provide a perspective on polymer glass formation, with an emphasis on models in which
the fluid entropy and collective particle motion dominate the theoretical description and data …

Predictive relation for the α-relaxation time of a coarse-grained polymer melt under steady shear

A Giuntoli, F Puosi, D Leporini, FW Starr… - Science advances, 2020 - science.org
We examine the influence of steady shear on structural relaxation in a simulated coarse-
grained unentangled polymer melt over a wide range of temperature and shear rates. Shear …

Glass formation in ring polymer melts having variable knot complexity and molecular mass

YT Dong, XY Song, X Xu, S Jiang, JF Douglas… - …, 2024 - ACS Publications
The variation of polymer topology provides an alternative way to tune the properties of
polymer materials without varying the chemistry of the monomers composing the polymer …

Influence of functionalization on the crystallinity and basic thermodynamic properties of polyethylene

C Jeong, FW Starr, KL Beers, JF Douglas - Macromolecules, 2023 - ACS Publications
Polymer functionalization, the grafting of functional groups onto polymer chains with strong
intermolecular interactions, is a promising approach currently being explored to improve the …

Equation of state and entropy theory approach to thermodynamic scaling in polymeric glass-forming liquids

JF Douglas, WS Xu - Macromolecules, 2021 - ACS Publications
Numerous experimental and computational studies have established that most liquids seem
to exhibit a remarkable, yet poorly understood, property termed “thermodynamic scaling”, in …

Parallel emergence of rigidity and collective motion in a family of simulated glass-forming polymer fluids

X Xu, JF Douglas, WS Xu - Macromolecules, 2023 - ACS Publications
The emergence of the solid state in glass-forming materials upon cooling is accompanied by
changes in both thermodynamic and viscoelastic properties and by a precipitous drop in …

Influence of cohesive energy on the thermodynamic properties of a model glass-forming polymer melt

WS Xu, JF Douglas, KF Freed - Macromolecules, 2016 - ACS Publications
Monomer chemical structure and architecture represent the most important characteristics of
polymers that affect basic molecular parameters (such as the microscopic cohesive energy …

Molecular dynamics study of glass formation in polymer melts with varying chain stiffness

WS Xu, JF Douglas, X Xu - Macromolecules, 2020 - ACS Publications
The key role of chain flexibility in polymer glass formation has long been appreciated, but a
fundamental understanding of how chain stiffness influences polymer glass formation …