How to derive and parameterize effective potentials in colloid-polymer mixtures
| dc.creator | Bolhuis, P. G. | |
| dc.creator | Louis, A. A. | |
| dc.date | 2002-05-21 | |
| dc.date.accessioned | 2026-07-07T02:45:33Z | |
| dc.date.available | 2026-07-07T02:45:33Z | |
| dc.description | Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike inversion techniques, originally developed for atomic and molecular fluids, can be generalized to complex fluids and used to derive effective potentials from computer simulations on a microscopic level. In particular, we consider polymer solutions for which we derive effective potentials between the centers of mass, and also between mid-points or end-points from simulations of self-avoiding walk polymers. In addition, we derive effective potentials for polymers near a hard wall or a hard sphere. We emphasize the importance of including both structural and thermodynamic information (through sum-rules) from the underlying simulations. In addition we develop a simple numerical scheme to optimize the parameterization of the density dependent polymer-polymer, polymer-wall and polymer-sphere potentials for dilute and semi-dilute polymer densities, thus opening up the possibility of performing large-scale simulations of colloid-polymer mixtures. The methods developed here should be applicable to a much wider range effective potentials in complex fluids. | |
| dc.description | uses revtex4.cls; submitted for archival purposes | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0205431 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0205431 | |
| dc.identifier | Macromolecules 35, 1860 (2002) | |
| dc.identifier | doi:10.1021/ma010888r | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/19338 | |
| dc.subject | Soft Condensed Matter | |
| dc.subject | Materials Science | |
| dc.title | How to derive and parameterize effective potentials in colloid-polymer mixtures | |
| dc.type | text |