Description of the method used to calculate the viscosity of the LJ fluid from Cross-over in the dynamics of polymer confined between two liquids of different viscosity
journal contributionposted on 22.03.2019 by Giuliana Giunta, Paola Carbone
Any type of content formally published in an academic journal, usually following a peer-review process.
Using molecular dynamics simulations, we analysed the polymer dynamics of chains of different molecular weights entrapped at the interface between two immiscible liquids. We showed that increasing the viscosity of one of the two liquids the dynamic behaviour of the chain changes from a Zimm-like dynamics typical of dilute polymer solutions, to a Rouse-like dynamics where hydrodynamic interactions are screened. We observed that when the polymer is in contact with a high viscosity liquid, the number of solvent molecules closed to the polymer beads is reduced and ascribed the screening effect to this reduced number of polymer-solvent contacts. For the longest chain simulated, we calculated the distribution of loops length and compared the results with the theoretical distribution developed for solid/liquid interfaces. We showed that the polymer tends to form loops (although flat against the interface) and that the theory works reasonably well also for liquid/liquid interfaces.