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Chen W.,Wuhan Research Institute of Materials Protection | Chen W.,State Key Laboratory of Special Surface Protection Materials and Application Technology | Duan H.-T.,Wuhan Research Institute of Materials Protection | Duan H.-T.,State Key Laboratory of Special Surface Protection Materials and Application Technology | And 12 more authors.
Journal of Physical Chemistry C | Year: 2015

Some constructions of the molecular model for reactive molecular dynamics (RMD) simulations have neglected the effect of molecular weight on the RMD results. A computational methodology for generating structural models of amorphous ultrahigh molecular weight polyethylene (UHMWPE) with different degrees of polymerization was thus proposed. The methodology was then used in RMD simulations of three types of molecular models for UHMWPE with 20, 40, and 80 vinyl monomers. The accuracy of the model has been discussed by comparing the RMD results with experimental data previously available in the literature. Results have confirmed that the atomic model with larger molecular weight allows (i) exact calculations of the diffusion coefficient and (ii) accurate prediction of the cross-linked reaction. The RMD simulations provide the basic data for understanding and further studying the chemical reaction of other interesting macromolecules. © 2015 American Chemical Society.


Liu L.,Wuhan Research Institute of Materials Protection | Yang F.,Wuhan Research Institute of Materials Protection | Wu Y.,Wuhan Research Institute of Materials Protection | Wu Y.,State Key Laboratory of Special Surface Protection Materials and Application Technology
Jinshu Rechuli/Heat Treatment of Metals | Year: 2016

CVD process was studied to form Silicon modified aluminide coatings. The results show that Al-Si coatings can be formed on the surface of Inconel 718 nickel-based super alloy by two steps method. The first step is siliconizing and second step is aluminizing. The Al-Si coatings is two layers structure in which the inner layer is Si-rich and outer layer is Al-rich. The addition of Si decreases the internal diffusion rate of Al atoms under high temperature, and promote the formation of Al2O3 film on the surface. The high temperature oxidation resistance of Al-Si coatings is better than that of single aluminide coatings. © 2016, Editorial Office of "Jinshu Rechuli". All right reserved.

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