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Molecular dynamics: new frontier in personalized medicine
The field of drug discovery has witnessed infinite development over the last decade with the
demand for discovery of novel efficient lead compounds. Although the development of novel …
demand for discovery of novel efficient lead compounds. Although the development of novel …
Modeling of polymer structure and conformations in polymer nanocomposites from atomistic to mesoscale: A Review
Over the past two decades polymer nanocomposites have received tremendous interest
from industry and academia due to their advanced properties comparative to polymer …
from industry and academia due to their advanced properties comparative to polymer …
Development of sustainable pH-responsive adsorptive modified mangrove-based polylactic acid ultrafiltration membrane for the removal of heavy metals from …
A novel green pH-responsive adsorptive membrane was prepared by incorporating amino-
activated carbon (AC) modified mangrove particles (MAC) into polylactic acid (PLA) …
activated carbon (AC) modified mangrove particles (MAC) into polylactic acid (PLA) …
[HTML][HTML] Rheological behavior of polymer/carbon nanotube composites: An overview
This paper reviews the current achievements regarding the rheological behavior of polymer-
based nanocomposites containing carbon nanotubes (CNTs). These systems have been the …
based nanocomposites containing carbon nanotubes (CNTs). These systems have been the …
Dynamics of nanoparticles in polydisperse polymer networks: From free diffusion to hop**
Using molecular dynamics simulations, we study the static and dynamic properties of
spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer …
spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer …
Molecular simulation of covalent adaptable networks and vitrimers: A review
Covalent adaptable networks and vitrimers are novel polymers with dynamic reversible
bond exchange reactions for crosslinks, enabling them to modulate their properties between …
bond exchange reactions for crosslinks, enabling them to modulate their properties between …
An efficient mode-of-deformation dependent rate-type constitutive relation for multi-modal cyclic loading of elastomers
We develop a 3D nonlinear viscoelastic model for filled elastomeric solids that exhibit good
predictive capabilities across multiple deformation modes and strain rates using at most 11 …
predictive capabilities across multiple deformation modes and strain rates using at most 11 …
Structure and dynamics of a polymer–nanoparticle composite: Effect of nanoparticle size and volume fraction
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution
containing well-dispersed, weakly attractive nanoparticles (NP) of size (σ N) smaller than the …
containing well-dispersed, weakly attractive nanoparticles (NP) of size (σ N) smaller than the …
Mechanism of mechanical reinforcement for weakly attractive nanocomposites in glassy and rubbery states
W Cui, W You, W Yu - Macromolecules, 2021 - ACS Publications
Polymer nanocomposites (PNCs) have been widely investigated due to their significant
performance in mechanical reinforcement, but the mechanism of mechanical reinforcement …
performance in mechanical reinforcement, but the mechanism of mechanical reinforcement …
Effect of surface properties and polymer chain length on polymer adsorption in solution
In polymer nanoparticle composites (PNCs) with attractive interactions between
nanoparticles (NPs) and polymers, a bound layer of the polymer forms on the NP surface …
nanoparticles (NPs) and polymers, a bound layer of the polymer forms on the NP surface …