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The idealized models of polymers were built of united atoms (segments) restricted to vertices of a simple cubic lattice.
Using the Inverse Boltzmann Method, both the static structures and dynamic behavior of all-atomistic models of polymers can be reproduced by a simple coarse-grained model, which bridges the scale from nano to meso.
Additionally, our fast, transferable force-field can be straightforwardly combined with existing coarse-grained models of polymers and proteins to predict the meso-scale behavior of hybrid carbon nanomaterials.
Specifically, six blends of PVA/PAM with varying concentrations of nano-silica (0 13 wt%) and two interfacial interaction models of polymers on the silica surface were designed and analyzed at an atomic level in terms of concentration profile, mechanical properties, fractional free volume (FFV), dynamic properties of polymers and X-ray diffraction patterns.
The dominant models of polymers, i.e., the freely jointed chain (FJC) model, the wormlike chain (WLC) model and the freely rotating chain (FRC) model are modified by integrating the inherent single-molecule elasticity obtained from quantum mechanics (QM) ab-initio calculations.
The concept of persistence length is loosely inspired by physical models of polymers, and gives some indication about the internal organization of the conserved regions.
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Alexei worked closely with experimentalists in the UK, Greece and Germany, developing new models of polymer dynamics, flow, neutron scattering and various spectroscopies.
Herein, we review the recent research on ETC models of polymer composites.
Finally, we conclude and give an outlook regarding the ETC models of polymer composites.
The review concludes with several directions for future models of polymer erosion.
We focus on the influence of the theoretical models and the simulation models of polymer composites at multiple scales.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com