[HTML][HTML] Filled Elastomers: Mechanistic and Physics-Driven Modeling and Applications as Smart Materials
Elastomers are made of chain-like molecules to form networks that can sustain large
deformation. Rubbers are thermosetting elastomers that are obtained from irreversible …
deformation. Rubbers are thermosetting elastomers that are obtained from irreversible …
Multiscale modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future
Nanofiltration (NF) and reverse osmosis (RO) processes are physical separation
technologies used to remove contaminants from liquid streams by employing dense polymer …
technologies used to remove contaminants from liquid streams by employing dense polymer …
Influence of Nanoparticles on the Structure, Dynamics, and Mechanical Behavior of Nonconcatenated Ring Polymers
The structure and dynamics of polymers in the presence of nanoparticles (NPs) determine
the macroscopic properties of polymer–nanoparticle composites (PNCs). Through molecular …
the macroscopic properties of polymer–nanoparticle composites (PNCs). Through molecular …
Molecular Dynamics Insight into the Effect of Chain Extension and Nonbond Interaction in Nanoparticle-Enhanced Plastic and Elastomer Double-Phase Recyclable …
W Shang, R Ren, S Chen, G Hou, Y Weng… - Macromolecules, 2024 - ACS Publications
Polymer nanocomposites (PNCs) demonstrate excellent mechanical properties through the
addition of fillers to the polymer, making them versatile for various applications. However …
addition of fillers to the polymer, making them versatile for various applications. However …
Insight into the Density-Dependence of Pair Potentials for Predictive Coarse-Grained Models
MC Lesniewski, WG Noid - The Journal of Physical Chemistry B, 2024 - ACS Publications
We investigate the temperature-and density-dependence of effective pair potentials for 1-site
coarse-grained (CG) models of two industrial solvents, 1, 4-dioxane and tetrahydrofuran. We …
coarse-grained (CG) models of two industrial solvents, 1, 4-dioxane and tetrahydrofuran. We …
Molecular dynamics simulations informed hyperelastic constitutive model with insights into entangled free chains
J Liu, S Liang, Y Zhu, L Zhao, M Huang, Z Li - International Journal of …, 2024 - Elsevier
Abstracts Due to the complexities of microstructure of molecular chains and their
interactions, it has been a great challenge to quantify the correlation between …
interactions, it has been a great challenge to quantify the correlation between …
Chemically Specific Systematic Coarse-Grained Polymer Model with Both Consistently Structural and Dynamical Properties
The coarse-grained (CG) model serves as a powerful tool for the simulation of polymer
systems; its reliability depends on the accurate representation of both structural and …
systems; its reliability depends on the accurate representation of both structural and …
Variable entanglement density constitutive rheological model for polymeric fluids
PS Stephanou - Rheologica Acta, 2024 - Springer
A variable-entanglement density constitutive model is developed for the description of the
rheological properties of entangled polymer melts and concentrated polymer solutions using …
rheological properties of entangled polymer melts and concentrated polymer solutions using …
Toward Making Polymer Chemistry Autonomous
S Basak, A Bandyopadhyay - ACS Applied Engineering Materials, 2024 - ACS Publications
The rise of fully automated chemical synthesis represents a groundbreaking shift in
laboratory research driven by rapid technological advancements. Instead of relying on …
laboratory research driven by rapid technological advancements. Instead of relying on …
Comparison of coarse-grained models for cis-1,4-polyisoprene-graphite system
R Kumar Giri, N Swaminathan - Molecular Simulation, 2024 - Taylor & Francis
Structural and dynamical properties of cis-1, 4-polyisoprene-graphite system were
compared by four coarse-grained models. Coarse-graining of graphene layers replaced four …
compared by four coarse-grained models. Coarse-graining of graphene layers replaced four …