Abstract
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. The model for the surface of PBD was reported previously, and the model for the surface of PP is reported here. Both surfaces are constructed as films of nanoscale thickness (25–30 Å). The surface energy of PP at 300K compares well with the experimental value, as does the value for PBD, which was reported earlier. The interface is formed by moving two surfaces close together and then running molecular dynamics and molecular mechanics simulations in a pseudo-two-dimensional periodic cell. The interfacial region between PP and PBD is found to have a thickness of 10–15 Å by this method, as judged by the density profiles for the two types of monomer units. The interfacial tension between PP and PBD is in the range of experimental values (3–10 dyncm−1 at 293K) for several other pairs of polymers reported in the literature.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
