A new mechanism for penetrant diffusion in amorphous polymers: Molecular dynamics simulations of phenol diffusion in bisphenol-A-polycarbonate

1999 ◽  
Vol 111 (13) ◽  
pp. 6061-6068 ◽  
Author(s):  
Oliver Hahn ◽  
Damian A. Mooney ◽  
Florian Müller-Plathe ◽  
Kurt Kremer
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Amorphous Polymers ◽  
Bisphenol A Polycarbonate ◽  
Penetrant Diffusion ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of the Permeation of Bisphenol A and Pore Formation in a Lipid Membrane

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Liang Chen ◽  
Junlang Chen ◽  
Guoquan Zhou ◽  
Yu Wang ◽  
Can Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Pore Formation ◽  
Lipid Membrane ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations of the adsorption of bisphenol A on graphene oxide

2016 ◽  
Vol 65 (13) ◽  
pp. 133102
Author(s):  
Lin Wen-Qiang ◽  
Xu Bin ◽  
Chen Liang ◽  
Zhou Feng ◽  
Chen Jun-Lang
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Dipropargyl ether bisphenol A based boron-containing polymer: synthesis, characterization and molecular dynamics simulations of the resulting pyrolysis and carbonization

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3390-3398 ◽  
Author(s):  
N. Gao ◽  
X. Jiang ◽  
Y. H. Liu
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Small Molecule ◽  
Md Simulation ◽  
Polymer Synthesis ◽  
Color Code ◽  
Pyrolysis Products ◽  
Dynamics Simulations

The time evolution of major pyrolysis products including small-molecule species of a dipropargyl ether bisphenol A based novel boron-containing polymer was examined via ReaxFF-MD simulation (Color code: C, grey; O, red; H, white; B, yellow).

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