Fracture mechanism of amorphous polymers at strain fields
文献信息
Lan Huang, Xiaoping Yang, Xiaolong Jia, Dapeng Cao
Owing to the wide application of polymeric materials, understanding the fracture mechanism of amorphous polymers at strain fields is a fundamentally important challenge. In this work, we use molecular dynamics simulations to investigate the uniaxial deformation of amorphous polyethylene and further monitor the polyethylene fracture process induced by stretching. Results indicate that the polyethylene systems with chain lengths of 600–800 united atoms exhibit the fracture behavior at a temperature T < 200 K and the strain of 1.0. Further study shows that in the stretching process, the disentanglement and orientation of chains lead to the formation of small cavities in the middle region of the system, and the small cavities subsequently form a large hole, causing the fracture of the whole system. Definitely, the fracture is determined by the two factors of mobility and entanglement of chains. The polyethylene systems with a high chain mobility or a high chain entanglement do not fracture. Finally, a schematic diagram is put forward to illustrate the fracture behavior.
相关文献
B12Fn0/− (n = 1–6) series: when do boron double chain nanoribbons become global minima?
Hui Bai, Bing Bai, Lin Zhang, Wei Huang, Hua-Jin Zhai, Si-Dian Li
DOI: 10.1039/C7CP05658C
The silane–methane dimer revisited: more than a dispersion-bound system?
DOI: 10.1039/C7CP07241D
Lithium diffusion study in Li2MnO3 and Li1.17Ni0.17Mn0.67O2: a combined experimental and computational approach
Mridula Dixit Bharadwaj, Annigere S. Prakash
DOI: 10.1039/C7CP06458F
Reversible switching of the spin state in a manganese phthalocyanine molecule by atomic nitrogen
Z. Y. Li, M. Jibran, A. Pratt, Y. Yamauchi, B. Wang
DOI: 10.1039/C7CP06641D
Solvatochromism in perylene diimides; experiment and theory
C. A. Fuller, C. E. Finlayson
DOI: 10.1039/C7CP05039A
Carbon adsorption on doped cementite surfaces for effective catalytic growth of diamond-like carbon: a first-principles study
Juan Cui, Lei Li, Hao Lu, D. Y. Li, M. F. Yan
DOI: 10.1039/C7CP06598A
Interfacial electronic structure of Cl6SubPc non-fullerene acceptors in organic photovoltaics using soft X-ray spectroscopies
Hyunbok Lee, Sun Woo Ahn, Sim Hee Ryu, Bo Kyung Ryu, Myeung Hee Lee, Sang Wan Cho, Kevin E. Smith
DOI: 10.1039/C7CP04876A
Reversibly photo-switchable wettability of stearic acid monolayer modified bismuth-based micro-/nanomaterials
Hao Yang, Xiaojing Hu, Chunping Su, Yunling Liu, Rong Chen
DOI: 10.1039/C7CP05848A
Microscopic understanding of the conformational features of a protein–DNA complex
Sandip Mondal, Kaushik Chakraborty
DOI: 10.1039/C7CP05161A
Ultrafast dynamics of ionic liquids in colloidal dispersion
Zhe Ren, Jordan Kelly, C. Prasad Gunathilaka, Thomas Brinzer, Samrat Dutta, Clinton A. Johnson, Sunayana Mitra, Sean Garrett-Roe
DOI: 10.1039/C7CP04441K
您可能还喜欢
4-[4-三氟甲基苯基]恶唑(CAS号:1126636-40-5)通常如何合成?
4-[4-三氟甲基苯基]恶唑通常通过将4-三氟甲基苯酚与异硫氰酸苯酯在有机溶剂中进行酯化反应合成。该反应可在无水条件下,使用适当的催化剂,如四丁基氢氧化铵,以提...
RockPhos Pd G3(CAS号:2009020-38-4)通常如何合成?
RockPhos Pd G3 通常通过钯催化偶联反应合成,使用配体 (2'-Amino-2-biphenylyl)(methanesulfonato-kappa...
1-哌啶甲酰胺(CAS号:2158-03-4)的市场或研究趋势如何?
1-哌啶甲酰胺作为有机合成中的重要中间体,其市场需求主要受医药、农药、染料等行业推动。近年来,随着新药开发和绿色化学的发展,该化合物的研究趋势集中在开发更高效、...
2-(二苯基膦基)乙胺(CAS号:4848-43-5)适用哪些法规指南?
2-(二苯基膦基)乙胺适用于多种法规指南,包括但不限于《全球化学品统一分类和标签制度》(GHS),欧盟《化学品注册、评估、授权和限制》法规(REACH),以及美...
如何储存间苯二甲酸二烯丙酯(CAS号:1087-21-4)?
间苯二甲酸二烯丙酯应储存在阴凉、干燥、通风良好的地方,远离火源和热源。储存容器应密封,避免光照和高温。储存温度应控制在25℃以下,相对湿度应低于80%。避免与其...
什么是间甲苯异硫代异氰酸酯(CAS号:621-30-7)?
间甲苯异硫代异氰酸酯是一种有机化合物,分子式为C7H7NO2S,具有刺激性气味。它是一种重要的有机合成中间体,在合成其他化合物时广泛应用。
在合成中是否有N-Boc-D-苯丙氨醇(CAS号:106454-69-7)的替代品?
在合成中,可以考虑使用N-Cbz-D-苯丙氨醇或N-Fmoc-D-苯丙氨醇作为替代品。这些化合物同样具有保护氨基的功能,且在合成过程中表现出良好的反应性能。
3-羟甲基-2-氧异丙基吡啶(CAS号:954240-50-7)的主要用途是什么?
3-羟甲基-2-氧异丙基吡啶主要用于有机合成领域,可以作为合成其他药物、农药或精细化学品的中间体。此外,它还可能在实验室研究中作为特定反应的前体或溶剂。
6-氨基-9-甲基嘌呤(CAS号:700-00-5)应用于哪些行业?
6-氨基-9-甲基嘌呤目前主要应用于医药行业,作为某些药物的中间体。此外,它还可能用于聚合物、传感器和半导体的某些领域,作为功能性单体或掺杂剂。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![1-(Hexopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl 3-phenylacrylate structure 1-(Hexopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl 3-phenylacrylate structure](https://cnstatic.chemtradehub.com/structs/192/19210-12-9-ecae.webp)



