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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Rotational Isomeric State Models in Macromolecular Systems
TL;DR: The rotational isomeric state method is applied to the collection of RIS models to study the segregation of amine-like particles in the solid-state model.
Journal ArticleDOI
Atomistic models of amorphous polybutadienes. 2. Poly(1,4-trans-butadiene), poly(1,2-butadiene), and a random copolymer of 1,4-trans-butadiene, 1,4-cis-butadiene, and 1,2-butadiene
TL;DR: In this article, atomic models of amorphous poly(1,4-trans-butadiene) and isotactic poly( 1,2-butadene) have been obtained at bulk density by carrying out molecular mechanics and molecular dynamics calculations under periodic boundary conditions.
Journal ArticleDOI
Molecular Dynamics Simulation of the Collapse of Poly(1,4-trans-butadiene) to Globule and to a Thin Film
Yongjian Zhan,Wayne L. Mattice +1 more
TL;DR: In this paper, the formation and the structure of a polymer thin film have been studied by molecular dynamics simulations, and a poly(1,4-trans-butadiene) chain with a degree of polymerization of 180 and terminated by methyl groups was initially constructed so that all dihedral angles at the skeletal bonds are in the trans state.
Journal ArticleDOI
Atomistic Simulations to Compute Surface Properties of Poly(N-vinyl-2-pyrrolidone) (PVP) and Blends of PVP/Chitosan†
B. Prathab,Tejraj M. Aminabhavi +1 more
TL;DR: Computer simulations would provide valuable information on polymers and polymer-blend surfaces according to the nature of regular and anomalous interactions between the bulk and the surface films.
Journal ArticleDOI
Atomistic simulation of a polymer-polymer interface: interfacial energy and work of adhesion
TL;DR: In this article, the interface between two structurally different polymeric hydrocarbons, atactic polypropylene (PP) and poly(1,4-cis-butadiene) (PBD), is studied with simulations of fully atomistic models.