Role of Mapping Schemes in Coarse-Graining of cis-1,4-Polyisoprene-Graphite System
Date14th Dec 2023
Time03:30 PM
Venue Seminar Hall, Machine Design Section (MDS-412)
PAST EVENT
Details
Molecular simulations are invaluable tools for exploring structure-property relationships. However, in case of polymeric materials, there are limitations owing to broad range of length and time scales involved. Coarse-graining is a promising method to overcome such limitations by reducing the number of degrees-of-freedom of the system. In coarse-graining, a fine-grained system is reduced to a coarse-grained system by employing a ‘mapping scheme’ which is often based on intuition and experience. There are only a few studies on the role of different mapping schemes for a system. In this study, a polymer-solid (cis-1,4-polyisoprene-graphene) system of industrial relevance was coarse-grained by different mapping schemes. Structural and dynamical properties of the polymer-solid system were compared by four coarse-grained models. Coarse-graining of graphene sheets replaced four carbon atoms by a single bead while four mapping schemes were used for the polymer. Pressure correction was applied to the nonbonded part of the coarse-grained potential among coarse-grained polyisoprene-beads. Among structural properties density profiles, bond-orientation and conformation tensor as function of distance from the graphite surface were studied. Bulk values were achieved at around 2 nm from the graphite surface. Higher degree of coarse-graining showed comparatively larger fluctuations in data. Among dynamical properties mean square displacement and auto-correlation of end-to-end unit vectors for varied distances from the graphite surface were studied. Dynamics study indicated that pressure-correction method used to optimize pressure of the system resulted in slower dynamics for higher degree of coarse-graining.
Speakers
Mr. Rakesh Kumar Giri (ME14D093)
Department of Mechanical Engineering