Multiscale mechanics and molecular dynamics simulations of the durability of fiber-reinforced polymer composites

K Lin, Z Wang - Communications Materials, 2023 - nature.com
Fiber-reinforced polymer (FRP) composites have gained widespread applications in many
engineering fields, making it imperative to study long-term performance under service …

Recent Advances and Prospects in High‐Performance Bio‐Based Phthalonitrile Resins

BA Bulgakov, US Schubert - Advanced Functional Materials, 2024 - Wiley Online Library
Phthalontirile resins are renowned as the most heat‐resistant polymeric materials and
exhibit exceptional performance under harsh conditions. Consequently, phthalonitrile …

In situ synthesis of biomimetic silica nanofibrous aerogels with temperature‐invariant superelasticity over one million compressions

F Wang, L Dou, J Dai, Y Li, L Huang, Y Si… - Angewandte …, 2020 - Wiley Online Library
Resilient and compressible three‐dimensional nanomaterials comprising polymers, carbon,
and metals have been prepared in diverse forms. However, the creation of thermostable …

Molecular simulations of thermomechanical properties of epoxy-amine resins

M Orselly, J Devemy, A Bouvet-Marchand… - ACS …, 2022 - ACS Publications
All-atom molecular dynamics (MD) simulations were performed with the CHARMM force field
to characterize various epoxy resins, such as aliphatic and bisphenol-based resins. A …

PXLink: a simulation program of polymer crosslinking to study of polyamide membrane

C Zhang, G Bu, MSJ Sajib, L Meng, S Xu… - Computer Physics …, 2023 - Elsevier
Crosslinked network polymers have numerous important applications in engineering,
biomedicine, and the environment. Establishing a crosslinked polymer network is an …

Improving thermal conductivity of epoxy resin by filling boron nitride nanomaterials: A molecular dynamics investigation

M Zhu, J Li, J Chen, H Song, H Zhang - Computational Materials Science, 2019 - Elsevier
Several kinds of inorganic nanofillers especially boron nitride (BN) are introduced to
improve the thermal conducting properties of epoxy resin (EP). In this work, the influence of …

Parameter-free predictions of the viscoelastic response of glassy polymers from non-affine lattice dynamics

VV Palyulin, C Ness, R Milkus, RM Elder, TW Sirk… - Soft Matter, 2018 - pubs.rsc.org
We study the viscoelastic response of amorphous polymers using theory and simulations. By
accounting for internal stresses and considering instantaneous normal modes (INMs) within …

Toughening mechanism of phthalonitrile polymer: MD simulation and experiment

R Chen, J Zhang, H Chen, G Li, J Hu, H Zhang… - … Science and Technology, 2023 - Elsevier
Based on the demand for materials in the aerospace field, we are researching the brittleness
problem of phthalonitrile resin (PN75), a high-temperature resistant resin material …

Fast-Processable Non-Flammable phthalonitrile-modified novolac/carbon and glass fiber composites

D Poliakova, O Morozov, Y Lipatov, A Babkin… - Polymers, 2022 - mdpi.com
Phthalonitrile resins (PN) are known for their incredible heat resistance and at the same time
poor processability. Common curing cycle of the PN includes dozens hours of heating at …

MULTICOMP package for multilevel simulation of polymer nanocomposites

MA Akhukov, VA Chorkov, AA Gavrilov… - Computational Materials …, 2023 - Elsevier
We present a MULTICOMP package developed for multiscale modeling of polymer-based
nanomaterials. The package implements GUI-based tools for the automatic construction of …