A multi-blob representation of semi-dilute polymer solutions
Carlo Pierleoni (1), Barbara Capone (2), Jean-Pierre Hansen (2) ((1), INFM CRS-SOFT, Physics Dept. University of L'Aquila, Italy, (2) University, Chemical Laboratory, Cambridge, United Kingdom)
TL;DR
This paper introduces a multi-blob coarse-grained model for semi-dilute polymer solutions that accurately captures scaling laws, improves simulation efficiency, and enables analytical calculations of structural and thermodynamic properties.
Contribution
It presents a novel multi-blob representation with transferable interactions that effectively models semi-dilute polymer solutions.
Findings
Preserves known scaling laws of polymer solutions
Provides accurate estimates of amplitudes
Significantly increases simulation efficiency
Abstract
A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed their overlap threshold, allowing polymer concentrations to be explored deep into the semi-dilute regime. This quantitative multi-blob description is shown to preserve known scaling laws of polymer solutions and provides accurate estimates of amplitudes, while leading to orders of magnitude increase of simulation efficiency and allowing analytic calculations of structural and thermodynamic properties.
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