Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks

Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks

Vitrimers are a novel class of sustainable polymers with dynamic covalent adaptive networks driven by bond-exchange reactions between different constituents, making vitrimers reprocessable and recyclable. Current modeling approaches of bond-exchange reactions fall short in realistically capturing th...

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Bibliographic Details
Main Author: Yiwen Zheng (284338) (author)
Other Authors: Vikas Varshney (1458727) (author), Aniruddh Vashisth (5578466) (author)
Published: 2025
Subjects:
Biophysics
Medicine
Genetics
Biotechnology
Computational Biology
Biological Sciences not elsewhere classified
Information Systems not elsewhere classified
simulation results agree
model temperature dependence
current modeling approaches
vitrimer viscoelastic behavior
complete reaction pathways
accelerated reaxff simulations
making vitrimers reprocessable
accelerated reaxff framework
viscoelastic properties
reaction probabilities
varying temperatures
thus enabling
thereby controlling
sustainable polymers
research addresses
realistically capturing
novel class
molecular level
heating rates
extended framework
experimental findings
empirical function
different constituents
bayesian optimization
accurate representation
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