Calculating the Equation of State Parameters and Predicting the Spinodal Curve of Isotactic Polypropylene/Poly(ethylene-co-octene) Blend by Molecular Dynamics Simulations Combined with Sanchez−Lacombe Lattice Fluid Theory

2007 ◽  
Vol 111 (21) ◽  
pp. 5934-5940 ◽  
Author(s):  
Zhan-Wei Li ◽  
Zhong-Yuan Lu ◽  
Zhao-Yan Sun ◽  
Ze-Sheng Li ◽  
Li-Jia An
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Isotactic Polypropylene ◽  
Spinodal Curve ◽  
Lattice Fluid ◽  
Fluid Theory ◽  
Poly Ethylene ◽  
Dynamics Simulations

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

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