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Atomistic Simulations of Polymer Networks to Bridge to Mesoscopic Simulations
In this research project, we will investigate the viscoelastic behaviour of PDMS polymer networks using atomistic simulations. We seek an understanding of the short-time behaviour and want to know the feasibility of explaining and bridging between these atomistic simulations and coarse-grained (Kremer-Grest) studies.
Keywords: simulation, computational chemistry, polymer physics, material science
Atomistic simulations can be used to determine various chemical characteristics. However, they unfortunately have some limitations with regards to computational resources.
Using more coarse-grained simulations methods can help reduce these resources and therewith enable simulations of more complex systems, such as polymer networks, over longer time spans.
In this research project, we will investigate the viscoelastic behaviour of PDMS polymer networks using atomistic simulations. We seek an understanding of the short-time behaviour and want to know the feasibility of explaining and bridging between these atomistic simulations and coarse-grained (Kremer-Grest) studies. Ideally, this would lead to a new mapping procedure. The simulations would be performed using the LAMMPS software on Euler as well as our in-house cluster. No prior knowledge of LAMMPS is required.
Atomistic simulations can be used to determine various chemical characteristics. However, they unfortunately have some limitations with regards to computational resources.
Using more coarse-grained simulations methods can help reduce these resources and therewith enable simulations of more complex systems, such as polymer networks, over longer time spans.
In this research project, we will investigate the viscoelastic behaviour of PDMS polymer networks using atomistic simulations. We seek an understanding of the short-time behaviour and want to know the feasibility of explaining and bridging between these atomistic simulations and coarse-grained (Kremer-Grest) studies. Ideally, this would lead to a new mapping procedure. The simulations would be performed using the LAMMPS software on Euler as well as our in-house cluster. No prior knowledge of LAMMPS is required.
Ideally, these simulations could lead to a more robust and fundamental mapping between coarse-grained simulations and real-world experiments.
Ideally, these simulations could lead to a more robust and fundamental mapping between coarse-grained simulations and real-world experiments.
Tim Bernhard, tim.bernhard@mat.ethz.ch;
Supervisor: Prof. Dr. Andrei A. Gusev, gusev@mat.ethz.ch
Tim Bernhard, tim.bernhard@mat.ethz.ch;
Supervisor: Prof. Dr. Andrei A. Gusev, gusev@mat.ethz.ch