Prediction of Structure and Energy of Trans-1,4-Polybutadiene Glassy Surface by Atomistic Simulations of Free-Standing Ultrathin Films
"Prediction of Structure and Energy ..." refers background or result in this paper
...6 cal1/2/cm3/2. The statistics on the individual values of the solubility parameter of the sample of structures here are acceptable on the basis of the standard deviation and by comparison with experimental data and with those available from earlier studies on such atomistic models[7,8,21–23,28,42] for various polyolefins and slightly polar polymers....
...89 gm/cm3 which is the experimental amorphous density of polybutadienes at room temperature. The cell edge dimensions were therefore set to a value of 23....
"Prediction of Structure and Energy ..." refers methods in this paper
...The packing of the three TPBD chains into the box with periodic boundary conditions was according to the method of Theodorou and Suter. A constant volume, constant temperature, constant moles (NVT) ensemble was used to perform the relaxation of the bulk cells....
...The packing of the three TPBD chains into the box with periodic boundary conditions was according to the method of Theodorou and Suter....
...the periodic box is greater than the sizes previously used in polybutadiene simulations[7–9] and satisfies the persistence length criterion that the cell dimensions should be greater than twice the value of the persistence length of the polymer....
Related Papers (5)
Peter Ahlström, Oleg Borodin +4 more
Sylvie Neyertz, David Brown +1 more
Ioannis G. Mathioudakis, Georgios G. Vogiatzis +2 more
Georgios G. Vogiatzis, Doros N. Theodorou
Roland Faller, Florian Mueller-Plathe +2 more