Effects of silica surface on the ordered orientation of polyethylene: A molecular dynamics study
作者： Yong-Fang Mo , Chuan-Lu Yang , Yan-Fei Xing , Mei-Shan Wang , Xiao-Guang Ma
DOI: 10.1016/J.APSUSC.2014.05.055
关键词: Crystallography 、 Composite number 、 Radial distribution 、 Diffusion 、 Materials science 、 Surface (mathematics) 、 Orientation (vector space) 、 Molecular dynamics 、 Chemical physics 、 Polyethylene 、 Adsorption
摘要: Abstract The structural and dynamical properties of polyethylene (PE) adsorbed on (1 1 1), (2 2 0) (3 3 1) surfaces SiO 2 are investigated using molecular dynamics (MD) simulation. evolution the PE/SiO composite system is characterized change nonbond energy along with time. behaviors PE these analyzed by aid radial distribution, order parameter diffusion coefficient. results show that can induce ordered orientation although induction effects obviously different, which helpful for designing materials.
harvard.edu
dissem.in参考文章(30)
Karen Johnston, Vagelis Harmandaris, Properties of Benzene Confined between Two Au(111) Surfaces Using a Combined Density Functional Theory and Classical Molecular Dynamics Approach Journal of Physical Chemistry C. ,vol. 115, pp. 14707- 14717 ,(2011) , 10.1021/JP2003485
Hideo Orita, Naotsugu Itoh, Adsorption of thiophene on Ni(1 0 0), Cu(1 0 0), and Pd(1 0 0) surfaces: ab initio periodic density functional study Surface Science. ,vol. 550, pp. 177- 184 ,(2004) , 10.1016/J.SUSC.2003.12.014
Qingbin Zheng, Qingzhong Xue, Keyou Yan, Lanzhong Hao, Qun Li, Xili Gao, Investigation of Molecular Interactions between SWNT and Polyethylene/Polypropylene/Polystyrene/Polyaniline Molecules Journal of Physical Chemistry C. ,vol. 111, pp. 4628- 4635 ,(2007) , 10.1021/JP066077C
Tinashe V. M. Ndoro, Michael C. Böhm, Florian Müller-Plathe, Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles Macromolecules. ,vol. 45, pp. 171- 179 ,(2012) , 10.1021/MA2020613
Yuqiang Huang, Shengling Jiang, Libo Wu, Youqing Hua, Characterization of LLDPE/nano-SiO2 composites by solid-state dynamic mechanical spectroscopy Polymer Testing. ,vol. 23, pp. 9- 15 ,(2004) , 10.1016/S0142-9418(03)00048-5
Rengin Peköz, Karen Johnston, Davide Donadio, Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory Journal of Physical Chemistry C. ,vol. 116, pp. 20409- 20416 ,(2012) , 10.1021/JP306062S
Vagelis A. Harmandaris, Kostas Ch. Daoulas, Vlasis G. Mavrantzas, Molecular Dynamics Simulation of a Polymer Melt/Solid Interface: Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite Macromolecules. ,vol. 38, pp. 5796- 5809 ,(2005) , 10.1021/MA050177J
H. Sun, COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds Journal of Physical Chemistry B. ,vol. 102, pp. 7338- 7364 ,(1998) , 10.1021/JP980939V
Kyeongjae Cho, Chenyu Wei, Deepak Srivastava, Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites Nano Letters. ,vol. 2, pp. 647- 650 ,(2002) , 10.1021/NL025554+
Hans C. Andersen, Molecular dynamics simulations at constant pressure and/or temperature Journal of Chemical Physics. ,vol. 72, pp. 2384- 2393 ,(1980) , 10.1063/1.439486