Journal ArticleDOI
Prediction of Structure and Energy of Trans-1,4-Polybutadiene Glassy Surface by Atomistic Simulations of Free-Standing Ultrathin Films
TLDR
In this paper, the authors used molecular mechanics and molecular dynamics (MD) simulations to generate three-dimensionalally periodic bulk and two-dimensionally periodic thin film condensed phases of amorphous trans-1,4-polybutadiene.Abstract:
Atomistic modeling of amorphous trans-1,4-polybutadiene (TPBD), using molecular mechanics and molecular dynamics (MD) simulations, is performed to generate three-dimensionally periodic bulk and two-dimensionally periodic thin film condensed phases. The condensed structures are constructed using multiple polymer chains. Structural and energetic relaxations and sampling of properties are performed using MD in the canonical ensemble (NVT) by a procedure that relieves local high-energy spots and brings the system to realistic thermodynamic states. The calculated surface energy for TPBD, 30.72 erg/cm2, is in excellent agreement with the reported experimental value of 31 erg/cm2. The structure of the surface layers is probed in terms of the atomic mass density variations, bond-bond orientation function profiles, and the distribution of the dihedral angles about the rotatable backbone bonds. The thickness of the surface layer over which the density varies smoothly but rapidly is found to be approximately 15 A. T...read more
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Journal ArticleDOI
Variable-density model of polymer melt/solid interfaces: structure, adhesion tension, and surface forces
TL;DR: In this article, the authors propose a formulation thermodynamique donnant les forces entre surfaces solides immergees dans des polymeres liquides, and apply it to a PDMS of 50 monodisperses of 30 motifs situes entre des surfaces de force adsorbante variable.
Journal ArticleDOI
Local chain dynamics of bulk amorphous polybutadienes: A molecular dynamics study
Eung-Gun Kim,Wayne L. Mattice +1 more
TL;DR: In this paper, the local motions of bulk amorphous polybutadienes (PBDs) have been studied by a molecular dynamics simulation, where the only structural difference is imposed by the different conformational states at the double bond.
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Atom-based modeling of amorphous 1,4-cis-polybutadiene
Yong Li,Wayne L. Mattice +1 more
TL;DR: In this paper, the structure of amorphous 1,4-cis-polybutadiene is simulated with molecular mechanics and molecular dynamics subjected to periodic boundary conditions and all hydrogen atoms are explicitly taken into account.
Journal ArticleDOI
Orientation of Phenyl Rings and Methylene Bisectors at the Free Surface of Atactic Polystyrene
TL;DR: In this article, reverse mapping from the coarse-grained model to the atomistically detailed model is found to be straightforward, without ring piercing or concatenation, and the calculated surface energy (38 ± 10 erg/cm2) is in reasonable agreement with prior experimental findings.
Journal ArticleDOI
Adhesion of high polymers. II. Wettability of elastomers
TL;DR: In this article, the effect of structural isomerisms in the form of a vinyl side group and cyclization on the wettability of polydimethylsiloxane was investigated.