TY  - JOUR
A1  - Jiang, Jin-Wu
A1  - Zhao, Jun-Hua
A1  - Zhou, K.
A1  - Rabczuk, Timon
T1  - Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
JF  - Journal of Applied Physics
N2  - The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.
KW  - Angewandte Mathematik
KW  - Strukturmechanik
Y1  - 2012
U6  - http://dx.doi.org/10.1063/1.4729489
ER  - 
TY  - JOUR
A1  - Zhao, Jun-Hua
A1  - Guo, Wanlin
A1  - Rabczuk, Timon
T1  - An analytical molecular mechanics model for the elastic properties of crystalline polyethylene
JF  - Journal of Applied Physics
N2  - We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.
KW  - Angewandte Mathematik
KW  - Strukturmechanik
Y1  - 2012
U6  - http://dx.doi.org/10.1063/1.4745035
ER  -