10 – 17 November 2019
Prof. Angelo Rosa
Molecular and Statistical Biophysics group, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265 – 34136 Trieste
Laboratoire de Physique & Centre Blaise Pascal, Ecole Normale Supérieure de Lyon, Lyon
Aim of the mission
This STSM has been carried in the Lab of Prof. Ralf Everaers at the Ecole Normale Supérieure in Lyon (France), with the purpose of starting developing a coherent computational and theoretical framework to study the dynamical properties of entangled solutions of unknotted and unlinked ring polymers in the presence of hydrodynamic effects.
Summary of the Results
Hydrodynamics is expected to play an important role in semi-dilute polymer solutions, yet so far polymer rings dynamics has been only described by means of Langevin simulations which, notoriously, “kill” hydrodynamics completely.
To fill this fundamental gap, we decided to adopt the tool known as Stochastic Rotation Dynamics (SRD, see: Malevanets & Kapral, JCP (1999)), an efficient computational scheme for including hydrodynamic effects in (coarse-grained) polymer models. Based on our personal experience and expertise, we decided in particular to adapt to our purposes the original SRD implementation provided in LAMMPS (lammps.sandia.gov/), a classical MD simulator which proven efficiency for simulating polymeric systems.
The modification of the SRD code in LAMMPS is at the moment under development with the collaboration of Dr. Pascal Carrivain (Everaers’ Lab) who has a strong expertise of C++ and molecular dynamics computer simulations.