文章信息/Info

Title:

Achievements and Challenges of Computer Simulation Study of Rubber Nanocomposites

作者:

劉? 軍??? 張立群*

北京化工大學(xué)，北京 朝陽 100029

Author(s):

LIU Jun ;  ZHANG Liqun

Beijing University of Chemical Technology, Beijing, Chaoyang, 100029

關(guān)鍵詞:

橡膠; 納米增強(qiáng); 分散; 界面; 動(dòng)靜態(tài)力學(xué); 分子動(dòng)力學(xué)模擬

DOI:

10.7502/j.issn.1674-3962.2014.04.05

文獻(xiàn)標(biāo)志碼:

A

摘要:

本文總結(jié)了我們采用分子動(dòng)力學(xué)模擬研究橡膠納米復(fù)合材料目前取得的主要進(jìn)展，包括不同幾何形狀的納米顆粒在橡膠基體中的分散機(jī)理、顆粒與橡膠分子鏈間的界面結(jié)合(聚合物玻璃化層是否存在)、顆粒對(duì)應(yīng)力應(yīng)變增強(qiáng)機(jī)理、碳納米彈簧的引入對(duì)橡膠粘彈性的調(diào)控以及橡膠納米復(fù)合材料非線性行為(Payne效應(yīng))產(chǎn)生的機(jī)理。這些基礎(chǔ)問題的澄清，將為制備動(dòng)靜態(tài)力學(xué)性能兼顧的橡膠納米復(fù)合材料提供重要科學(xué)依據(jù)與理論指導(dǎo)，進(jìn)而實(shí)現(xiàn)我國輪胎制品的高性能化與綠色化。最后針對(duì)橡膠納米復(fù)合材料多層次多尺度結(jié)構(gòu)與性能關(guān)系，我們簡要評(píng)述了計(jì)算機(jī)模擬研究存在的挑戰(zhàn)。

Abstract:

Here we summarize the current main progress achieved in the aspect of rubber nanocomposites studied through molecular dynamics simulation, including the dispersion mechanism of nanofillers with various geometrical shapes in rubbery chains, the interfacial interaction between fillers and rubbery chains(whether the glassy polymer layer exists), the strengthened mechanism of the stress-strain behavior, the adjusting of the visco-elasticity of rubbery chains by the introduced carbon nano-springs and the mechanism accounting for the non-linear behavior of rubber nanocomposites. Elucidating these basic questions will provide significant scientific basis and theoretical guidance for preparing rubber nanocomposites with both excellent static and dynamic mechanical properties, further promoting the development of Chinese green automobile tires with high performance. Lastly, we briefly evaluate the challenges with regards to the structure-property relation of rubber nanocomposites investigated through computer simulation.

Keywords: rubber; nano-reinforcement; dispersion; interface; static and dynamic mechanics; molecular dynamics simulation