Branched Semiflexible Polymers: Theoretical and Simulation Aspects

Abstract

Recent approaches for taking stiffness effects into account when modeling multifunctional polymer structures are reported. The theoretical part is focused on arbitrary tree‐like polymers, modeled through extensions of the GGS scheme that allows the inclusion of local constraints. The theoretical findings are compared to the results of numerical simulations in which stiffness is included into the bond fluctuation model with the help of additional bending potentials. The procedure is illustrated by evaluating the static properties of semiflexible linear chains, stars, cospectral polymers and rings. The dynamical properties are exemplified by the mechanical relaxation of semiflexible polymers, including situations in which the local conditions at different sites are the same or different.magnified image

A Grown‐Up Child…

“…Marcio R. Loos et al [4] Kinetic Simulations of Atom Transfer Radical Polymerization (ATRP) in Light of Chain Length Dependent Termination Michael J. Monteiro et al [5] Novel Simulation Approaches for Polymeric and Soft Matter Systems Christian Holm et al [6] Branched Semiflexible Polymers: Theoretical and Simulation Aspects Alexander Blumen et al [7] Model-Based Design for Preparing Styrene/Methyl Methacrylate Structural Gradient Copolymers Linda J. Broadbelt et al [8] Fluorine Interactions in a Post-Metallocene Titanium Catalyst: An ab initio Study Vincenzo Villani et al [9] An Iterative Method for Producing Equilibrated Symmetric Three-Arm Star Polymer Melts in Molecular Dynamics Gopinath Subramanian [10] We look forward to the continued co-operation with all our board members, but of course I cannot close this Editorial without extending our thank-you also to the authors for sending their exciting results for publication, to the referees for helping us in identifying the best contributions, and last but certainly not least, to the readers of the journal for their ongoing interest in Macromolecular Theory and Simulations!…”

Semiflexibility Highlights the Polymers' Topology: Monte Carlo Studies

“…[18] Discrete semiflexible rings provide another example of analytical results obtainable through MEP. [5,6] It turns out that in the rigid limit, besides solutions pertaining to unknotted rings, one obtains other solutions related to knotted rings. [5,6] To have a check of the theory, Monte Carlo (MC) simulations are very helpful, and here especially the BFM, which in its standard form conserves the topology of the objects but also permits to turn off and on the excluded volume interactions.…”

“…While recent analytical extensions of the generalized Gaussian structures picture (GGS) [1] to the case of semiflexible branched polymers [2][3][4][5] and rings [5,6] give qualitative clues to the behavior of polymers, numerical simulation techniques allow to investigate the role of the excluded volume and thus provide a more realistic approach. For this we present here a simulation study of different topological structures by means of the bond fluctuation model (BFM), [7,8] which allows to account both for branching and/or presence of loops and also for semiflexible behavior.…”

“…We compare the simulation data with the theoretical predictions based on the extended GGS approach [2][3][4] and on the maximum-entropy principle (MEP). [5,6] Now, a theoretical approach which was recently shown to be very well suitable for the description of semiflexible tree-like polymers (STPs) as well as of semiflexible rings is the MEP. [9,10] Being initially applied to semiflexible chains in a discrete [11] and in a continuous [12] framework, it was implemented to STPs [2] and generalized to semiflexible rings.…”

“…[9,10] Being initially applied to semiflexible chains in a discrete [11] and in a continuous [12] framework, it was implemented to STPs [2] and generalized to semiflexible rings. [5,6] An important feature of the MEP method is that it introduces constraints only on adjacent bonds. Moreover, the treatment of STPs with MEP was shown to be equivalent, and hence an alternative, to the recently developed approach for STPs [2] done in the spirit of Bixon and Zwanzig.…”