The tensile,compressive and equilibrium-state properties of polymer nano-composites( PNC) are studied using molecular dynamics( MD) with coarse-grained polymer-nanoparticle model. The influence of the size and the mass loading of the nanoparticles on PNC's mechanical properties,and the microscopic change of the cross-linked networks of PNC systems are investigated by the tensile and the compression tests of the PNC MD simulations. We find that nanoparticles of relatively smaller size reinforce the mechanical property more,when the surface area or the mass loading of nanoparticles of different sizes are kept still. Secondly,the mechanical property of PNC system increases while the increment becomes smaller,as the mass loading of nanoparticles increases; and there exists an optimised value of the mass loading of nanoparticles for enhancing the tensile property of PNC system. Most important,the microscopic polymer-polymer and polymer-NP crosslinked networks existing in PNC systems compete with each other,and affect the tensile and compression stress with different microscopic mechanisms. Additionally,the equilibration-state MD simulations of varying mass loading of nanoparticles illustrate that the ratio of respective microscopic cross-linked networks determines the mechanical properties of PNC systems,and the aggregation of the nanoparticles induced by overloading weakens such effects.

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Acta Polymerica Sinica

本报是1957年创办的中文学术期刊，曾用名《高分子通讯》，月刊，中国科学院化学研究所主办，中国科学院主管。主要刊载高分子化学、高分子合成、高分子物理、高分子物理化学、高分子应用和高分子材料科学等领域中，基础研究和应用基础研究的论文、研究简报、快报和重要专论文章。读者对象主要为国内高分子学科的研究人员、工程技术人员、高等院校的教师和学生。

Acta Polymerica Sinica is a Chinese academic journal founded in 1957, formerly known as "Polymer Communications". It is sponsored by the Institute of Chemistry, Chinese Academy of Sciences, and supervised by the Chinese Academy of Sciences. The journal primarily publishes papers, research briefs, rapid communications, and significant reviews in the fields of polymer chemistry, polymer synthesis, polymer physics, polymer physical chemistry, polymer applications, and polymer materials science, focusing on both fundamental research and applied fundamental research. Its target audience includes researchers, engineering technicians, and educators and students in the field of polymer science in China.

《Acta Polymerica Sinica》是一本创办于1957年的中文学术期刊，曾用名《高分子通讯》，由中国科学院化学研究所主办，中国科学院主管。期刊主要刊载高分子化学、高分子合成、高分子物理、高分子物理化学、高分子应用和高分子材料科学等领域的基础研究和应用基础研究论文、研究简报、快报及重要专论。其读者对象主要为国内高分子学科的研究人员、工程技术人员以及高等院校的教师和学生。

Category	Quartile
化学	4
化学, 高分子科学	4

Molecular Dynamics Investigation of the Compression and Stretching of Polymer Nano-composite Systems

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Journal Info

Category	Quartile
POLYMER SCIENCE	4