DPD study of Polymer Loops and Tails attached to a Surface
- Author(s)
- Martin Jehser, Christos Likos
- Abstract
A way to achieve well defined hybrid nanoparticles with tuneable surface properties lies in the modification of inorganic particles with polymer layers. Usually, simple linear chains (so called tails) are anchored to the surface. A straightforward modification, with the benefit of no free chain ends, is
the introduction of surface-confined loops opening a new class of hybrid materials. Recently developed experimental methods for the production of such systems [1] have motivated the systematic exploration of their properties by way of computer simulations. In the present contribution, functionalized surfaces covered by polymer loops are studied by means of Dissipative Particle Dynamics (DPD) [2,3].
As a coarse-grained method for equivalent chains, consisting of beads connected via springs, DPD is highly efficient and able to smoothly cover the range of several nanometers up to the mesoscale region. The explicit treatment of solvent particles allows reproducing realistic hydrodynamic behaviour. Following Newton’s 3rd law all interactions, namely conservative, dissipative and random forces, are strictly pairwise. The latter two represent the thermostat and the former the thermodynamic conditions, i.e., solvent quality, sort of the polymer bead, etc. In order to reproduce the behaviour of adsorbed polymers, in addition to the conservative forces mentioned above an attractive interaction between one (or, in case of loops, both) chain end(s) and a surface – represented by a soft wall – are
introduced as well. Results will be presented, offering a systematic comparison of properties of loops to those of tails and those of unattached polymers as a function of surface coverage, solvent quality and the distance between anchoring segments of the loop.- Organisation(s)
- Department of Physical Chemistry, Computational and Soft Matter Physics
- Pages
- P01-178
- Publication date
- 09-2016
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 104011 Materials chemistry, 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/dpd-study-of-polymer-loops-and-tails-attached-to-a-surface(5fb964ea-b858-45ff-b26a-4cffaf0edc9a).html