[HTML][HTML] Recent advances in slow crack growth modeling of polyethylene materials
Slow crack growth (SCG) is a time-dependent quasi-brittle type of failure that polyethylene
(PE) materials exhibit under low stress levels. The interplay between the crack and its plastic …
(PE) materials exhibit under low stress levels. The interplay between the crack and its plastic …
Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics
R Shi, HJ Qian, ZY Lu - Wiley Interdisciplinary Reviews …, 2023 - Wiley Online Library
For the simulations of polymeric systems, coarse‐grained (CG) molecular dynamics
simulations are computationally demanding not only because of their high computational …
simulations are computationally demanding not only because of their high computational …
Hybrid composites based on carbon nanotubes and graphene nanosheets outperforming their single-nanofiller counterparts
The electrical properties of epoxy hybrids filled with Graphene Nanosheets (GNs) and Multi-
Wall Carbon Nanotubes (MWCNTs) were investigated by Tunneling Atomic Force …
Wall Carbon Nanotubes (MWCNTs) were investigated by Tunneling Atomic Force …
Effect of Bidispersity on Polymer-Bound Layers of Carbon Black Primary Particles: Combining Large-Scale Simulations and Experiments
S Caputo, V Hristov, G Munaò, H Herbst… - …, 2023 - ACS Publications
In this work, we propose a combined computational and experimental study to investigate
the effect of bidispersity of polyethylene (PE) chains on the interface and interphase …
the effect of bidispersity of polyethylene (PE) chains on the interface and interphase …
Fracture in silica/butadiene rubber: A molecular dynamics view of design–property relationships
A David, U Tartaglino, M Casalegno, G Raos - ACS Polymers Au, 2021 - ACS Publications
Despite intense investigation, the mechanisms governing the mechanical reinforcement of
polymers by dispersed nanoparticles have only been partially clarified. This is especially …
polymers by dispersed nanoparticles have only been partially clarified. This is especially …
Short vs. long chains competition during “grafting to” process from melt
Equimolar blends of a partly deuterated hydroxy terminated poly (styrene d8-st-methyl
methacrylate) copolymer with average molecular weight (Mn) of 11 200 g mol− 1 and a …
methacrylate) copolymer with average molecular weight (Mn) of 11 200 g mol− 1 and a …
Inside the brush: partition by molecular weight in grafting to reactions from melt
Blends with different compositions of a partly deuterated hydroxy terminated poly (styrene d8-
st-methyl methacrylate) copolymer with average molecular weight (Mn) of 11 200 g mol− 1 …
st-methyl methacrylate) copolymer with average molecular weight (Mn) of 11 200 g mol− 1 …
Tailoring Nanoparticle Orientation in Polymer Matrices via Nonuniform Grafting: Implications for Nanoparticle Dispersions and Self-Assembled Nanocomposite …
CJ Revelas, AP Sgouros, AT Lakkas… - ACS Applied Nano …, 2024 - ACS Publications
We propose a three-dimensional model implementing a self-consistent field (SCF)
mathematical formulation to predict the equilibrium orientation and morphology of grafted …
mathematical formulation to predict the equilibrium orientation and morphology of grafted …
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations
AP Sgouros, DN Theodorou - The Journal of Physical Chemistry …, 2024 - ACS Publications
We develop a meshless discretization scheme for particle-field Brownian dynamics
simulations. The density is assigned on the particle level using a weighting kernel with finite …
simulations. The density is assigned on the particle level using a weighting kernel with finite …
Absorption of Polypropylene in Dipalmitoylphosphatidylcholine Membranes: The Role of Molecular Weight and Initial Configuration of Polymer Chains
We study by molecular dynamics simulations the absorption of polypropylene (PP) chains
within a dipalmitoylphosphatidylcholine (DPPC) lipid membrane in aqueous solvent. DPPC …
within a dipalmitoylphosphatidylcholine (DPPC) lipid membrane in aqueous solvent. DPPC …