Computational Physics Group

at UCLan on Thursday, 7th of February 2013 at 14:00 in LE007

by Selina Nawaz

School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, M13 9PL, United Kingdom

Abstract. The aim of this work is to investigate the structural and thermodynamic properties of biologically and technological relevant macromolecules when placed at soft interfaces. In particular two amphiphilic macromolecules characterized by different topologies have been investigated namely amphiphilic dendrimers and linear block copolymers. This goal is achieved using a multiscale approach which includes all-atom, united atom and coarse grained models by means of molecular dynamic simulations.

Amphiphilic dendrimers have shown to be promising building blocks for a range of interfacial materials and can be used in applications such as surface-base sensors or surface nanopatterning. In this part by means of all-atom molecular dynamics simulations, we investigated the structure and stability of alkyl-modified polyamido-amide (PAMAM) dendrimers at the air/water…

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