Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach

Cheng Li; Yingrui Shang; Jingqing Li; Shichun Jiang

doi:10.1007/s00396-022-04975-1

Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach

Cheng Li, Yingrui Shang, Jingqing Li, Shichun Jiang

SANS & Spin Echo

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4 Scopus citations

Abstract

Abstract: Molecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of semicrystalline polymers during uniaxial deformation. The effects of chain length, temperature, and strain rate on mechanical properties are discussed. The influences of microstructural evolution such as bond length, entanglement density, and chain orientation are also studied quantitatively. The temperature will greatly affect the chain conformation in amorphous domains, and the results revealed that the interaction of amorphous and crystalline domains played a crucial role during stretching. Accordingly, the yielding of semicrystalline polymers follows different mechanisms at temperatures above and below T_g. A melt-recrystallization scheme is observed during yielding at higher temperatures, while destruction of crystal structures is observed at lower temperatures at the yield point. The correlated effects of different temperatures and strain rates on mechanical properties are examined. This work is part of our efforts to develop a digital twin of a real experiment for efficient optimization of polymer material properties. Graphical abstract: [Figure not available: see fulltext.].

Original language	English
Pages (from-to)	675-689
Number of pages	15
Journal	Colloid and Polymer Science
Volume	300
Issue number	6
DOIs	https://doi.org/10.1007/s00396-022-04975-1
State	Published - Jun 2022

Funding

Properties, Mechanical, Molecular dynamics Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). The authors appreciate the financial support from the National Science Foundation of China for this study. This research used resources at the High Flux Isotope Reactor and Spallation Neutron Source, DOE Office of Science User Facilities operated by the Oak Ridge National Laboratory. The authors appreciate the financial support from the National Science Foundation of China for this study. This research used resources at the High Flux Isotope Reactor and Spallation Neutron Source, DOE Office of Science User Facilities operated by the Oak Ridge National Laboratory.

Funders	Funder number
High Flux Isotope Reactor and Spallation Neutron Source
U.S. Department of Energy
Office of Science
Oak Ridge National Laboratory
National Natural Science Foundation of China

Keywords

Crystallization (polymer crystallization)
Simulation
Tensile test

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10.1007/s00396-022-04975-1

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title = "Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach",

abstract = "Abstract: Molecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of semicrystalline polymers during uniaxial deformation. The effects of chain length, temperature, and strain rate on mechanical properties are discussed. The influences of microstructural evolution such as bond length, entanglement density, and chain orientation are also studied quantitatively. The temperature will greatly affect the chain conformation in amorphous domains, and the results revealed that the interaction of amorphous and crystalline domains played a crucial role during stretching. Accordingly, the yielding of semicrystalline polymers follows different mechanisms at temperatures above and below Tg. A melt-recrystallization scheme is observed during yielding at higher temperatures, while destruction of crystal structures is observed at lower temperatures at the yield point. The correlated effects of different temperatures and strain rates on mechanical properties are examined. This work is part of our efforts to develop a digital twin of a real experiment for efficient optimization of polymer material properties. Graphical abstract: [Figure not available: see fulltext.].",

keywords = "Crystallization (polymer crystallization), Simulation, Tensile test",

author = "Cheng Li and Yingrui Shang and Jingqing Li and Shichun Jiang",

note = "Publisher Copyright: {\textcopyright} 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.",

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T1 - Structure/property relationship of semicrystalline polymers during tensile deformation

T2 - a molecular dynamics approach

AU - Li, Cheng

AU - Shang, Yingrui

AU - Li, Jingqing

AU - Jiang, Shichun

PY - 2022/6

Y1 - 2022/6

N2 - Abstract: Molecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of semicrystalline polymers during uniaxial deformation. The effects of chain length, temperature, and strain rate on mechanical properties are discussed. The influences of microstructural evolution such as bond length, entanglement density, and chain orientation are also studied quantitatively. The temperature will greatly affect the chain conformation in amorphous domains, and the results revealed that the interaction of amorphous and crystalline domains played a crucial role during stretching. Accordingly, the yielding of semicrystalline polymers follows different mechanisms at temperatures above and below Tg. A melt-recrystallization scheme is observed during yielding at higher temperatures, while destruction of crystal structures is observed at lower temperatures at the yield point. The correlated effects of different temperatures and strain rates on mechanical properties are examined. This work is part of our efforts to develop a digital twin of a real experiment for efficient optimization of polymer material properties. Graphical abstract: [Figure not available: see fulltext.].

AB - Abstract: Molecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of semicrystalline polymers during uniaxial deformation. The effects of chain length, temperature, and strain rate on mechanical properties are discussed. The influences of microstructural evolution such as bond length, entanglement density, and chain orientation are also studied quantitatively. The temperature will greatly affect the chain conformation in amorphous domains, and the results revealed that the interaction of amorphous and crystalline domains played a crucial role during stretching. Accordingly, the yielding of semicrystalline polymers follows different mechanisms at temperatures above and below Tg. A melt-recrystallization scheme is observed during yielding at higher temperatures, while destruction of crystal structures is observed at lower temperatures at the yield point. The correlated effects of different temperatures and strain rates on mechanical properties are examined. This work is part of our efforts to develop a digital twin of a real experiment for efficient optimization of polymer material properties. Graphical abstract: [Figure not available: see fulltext.].

KW - Crystallization (polymer crystallization)

KW - Simulation

KW - Tensile test

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ER -

Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach

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