Interpenetrating polymer network-based composites reinforced by polysilsesquioxanes: Molecular dynamic simulations and experimental analysis

Weiwei Zhang; Xin Zhang; Zhaolu Qin; Jiyu He; Yanhua Lan; Wenchao Zhang; Rongjie Yang

doi:10.1016/j.compositesb.2021.108604

Interpenetrating polymer network-based composites reinforced by polysilsesquioxanes: Molecular dynamic simulations and experimental analysis

Weiwei Zhang
, Xin Zhang
, Zhaolu Qin
, Jiyu He
, Yanhua Lan
, Wenchao Zhang^*
, Rongjie Yang^*

^*Corresponding author for this work

School of Material Science and Engineering

Beijing Institute of Technology
North University of China

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

The paper presents a new material (named PMPP) with interpenetrating polymer network (IPN) formed by rigid polysilsesquioxane and flexible poly(hexamethylene diisocyanate)/poly(ethylene glycol) (PHMDI/PEG). Based on the network, polysilsesquioxanes with different structures, such as ladder-like polysilsesquioxane (PPSQ), cage-like polysilsesquioxane (T7POSS) and reactive ladder-like polysilsesquioxane (VPOSS), were selected to further modify PMPP. All samples were subjected to mechanical analysis, thermal analysis and combustion analysis and simulated by molecular dynamics (MD) and MesoDyn simulation. The introduction of polysilsesquioxanes obviously improved the flexural strength, tensile strength, heat resistance and fire resistance due to the strong interaction between polysilsesquioxanes and PMPP network structures. The results of solubility parameters (δ), radial distribution functions (RDF), Flory-Huggins parameters (χ) and mesoscopic morphologies showed that T7POSS and VPOSS had stronger interaction, better compatibility and dispersion in PMPP, thereby providing theoretical foundation for performance improvements.

Original language	English
Article number	108604
Journal	Composites Part B: Engineering
Volume	209
DOIs	https://doi.org/10.1016/j.compositesb.2021.108604
Publication status	Published - 15 Mar 2021

Keywords

Heat endurance
Mechanical property
Molecular simulation
Network structure
Polysilsesquioxane

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10.1016/j.compositesb.2021.108604

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title = "Interpenetrating polymer network-based composites reinforced by polysilsesquioxanes: Molecular dynamic simulations and experimental analysis",

abstract = "The paper presents a new material (named PMPP) with interpenetrating polymer network (IPN) formed by rigid polysilsesquioxane and flexible poly(hexamethylene diisocyanate)/poly(ethylene glycol) (PHMDI/PEG). Based on the network, polysilsesquioxanes with different structures, such as ladder-like polysilsesquioxane (PPSQ), cage-like polysilsesquioxane (T7POSS) and reactive ladder-like polysilsesquioxane (VPOSS), were selected to further modify PMPP. All samples were subjected to mechanical analysis, thermal analysis and combustion analysis and simulated by molecular dynamics (MD) and MesoDyn simulation. The introduction of polysilsesquioxanes obviously improved the flexural strength, tensile strength, heat resistance and fire resistance due to the strong interaction between polysilsesquioxanes and PMPP network structures. The results of solubility parameters (δ), radial distribution functions (RDF), Flory-Huggins parameters (χ) and mesoscopic morphologies showed that T7POSS and VPOSS had stronger interaction, better compatibility and dispersion in PMPP, thereby providing theoretical foundation for performance improvements.",

keywords = "Heat endurance, Mechanical property, Molecular simulation, Network structure, Polysilsesquioxane",

author = "Weiwei Zhang and Xin Zhang and Zhaolu Qin and Jiyu He and Yanhua Lan and Wenchao Zhang and Rongjie Yang",

note = "Publisher Copyright: {\textcopyright} 2021",

year = "2021",

month = mar,

day = "15",

doi = "10.1016/j.compositesb.2021.108604",

language = "English",

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TY - JOUR

T1 - Interpenetrating polymer network-based composites reinforced by polysilsesquioxanes

T2 - Molecular dynamic simulations and experimental analysis

AU - Zhang, Weiwei

AU - Zhang, Xin

AU - Qin, Zhaolu

AU - He, Jiyu

AU - Lan, Yanhua

AU - Zhang, Wenchao

AU - Yang, Rongjie

PY - 2021/3/15

Y1 - 2021/3/15

N2 - The paper presents a new material (named PMPP) with interpenetrating polymer network (IPN) formed by rigid polysilsesquioxane and flexible poly(hexamethylene diisocyanate)/poly(ethylene glycol) (PHMDI/PEG). Based on the network, polysilsesquioxanes with different structures, such as ladder-like polysilsesquioxane (PPSQ), cage-like polysilsesquioxane (T7POSS) and reactive ladder-like polysilsesquioxane (VPOSS), were selected to further modify PMPP. All samples were subjected to mechanical analysis, thermal analysis and combustion analysis and simulated by molecular dynamics (MD) and MesoDyn simulation. The introduction of polysilsesquioxanes obviously improved the flexural strength, tensile strength, heat resistance and fire resistance due to the strong interaction between polysilsesquioxanes and PMPP network structures. The results of solubility parameters (δ), radial distribution functions (RDF), Flory-Huggins parameters (χ) and mesoscopic morphologies showed that T7POSS and VPOSS had stronger interaction, better compatibility and dispersion in PMPP, thereby providing theoretical foundation for performance improvements.

AB - The paper presents a new material (named PMPP) with interpenetrating polymer network (IPN) formed by rigid polysilsesquioxane and flexible poly(hexamethylene diisocyanate)/poly(ethylene glycol) (PHMDI/PEG). Based on the network, polysilsesquioxanes with different structures, such as ladder-like polysilsesquioxane (PPSQ), cage-like polysilsesquioxane (T7POSS) and reactive ladder-like polysilsesquioxane (VPOSS), were selected to further modify PMPP. All samples were subjected to mechanical analysis, thermal analysis and combustion analysis and simulated by molecular dynamics (MD) and MesoDyn simulation. The introduction of polysilsesquioxanes obviously improved the flexural strength, tensile strength, heat resistance and fire resistance due to the strong interaction between polysilsesquioxanes and PMPP network structures. The results of solubility parameters (δ), radial distribution functions (RDF), Flory-Huggins parameters (χ) and mesoscopic morphologies showed that T7POSS and VPOSS had stronger interaction, better compatibility and dispersion in PMPP, thereby providing theoretical foundation for performance improvements.

KW - Heat endurance

KW - Mechanical property

KW - Molecular simulation

KW - Network structure

KW - Polysilsesquioxane

UR - https://www.scopus.com/pages/publications/85099231349

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DO - 10.1016/j.compositesb.2021.108604

M3 - Article

AN - SCOPUS:85099231349

SN - 1359-8368

VL - 209

JO - Composites Part B: Engineering

JF - Composites Part B: Engineering

M1 - 108604

ER -

Interpenetrating polymer network-based composites reinforced by polysilsesquioxanes: Molecular dynamic simulations and experimental analysis

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Keywords

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