title: Conformational transition of H-shaped branched polymers.
abstract: We report dynamic Monte Carlo simulation on conformational transition of H-shaped branched polymers by varying main chain (backbone) and side chain (branch) length. H-shaped polymers in comparison with equivalent linear polymers exhibit a depression of theta temperature accompanying with smaller chain dimensions. We observed that the effect of branches on backbone dimension is more pronounced than the reverse, and is attributed to the conformational heterogeneity prevails within the molecule. With an increase in branch length, backbone is slightly stretched out in the coil and globule state. However, in the pre-collapsed (cf. crumpled globule) state, backbone size decreases with the increase of branch length. We attribute this non-monotonic behavior as the interplay between excluded volume interaction and intra-chain bead-bead attractive interaction during collapse transition. Structural analysis reveals that the inherent conformational heterogeneity promotes the formation of a collapsed structure with segregated backbone and branch units (resembles to "sandwich" or "Janus" morphology) rather an evenly distributed structure consisting of all the units. The shape of the collapsed globule becomes more spherical with increasing either backbone or branch length.
authors.affiliation: Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India.
authors.forename: Ashok Kumar
authors.initials: AK
authors.lastname: Dasmahapatra
authors.affiliation: Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India.
authors.forename: Venkata Mahanth
authors.initials: VM
authors.lastname: Sanka
mesh_terms: D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers