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A Many-Body Hamiltonian for Nanoparticles Immersed in a Polymer Solution

Woodward, Clifford E. and Forsman, Jan LU (2015) In Langmuir 31(1). p.22-26
Abstract
We developed an analytical theory for the many-body potential of mean force (POMF) between N spheres immersed in a continuum chain fluid. The theory is almost exact for a T polymer solution in the protein limit (small particles, long polymers), where N-body effects are important. Polydispersity in polymer length according to a SchulzFlory distribution emerges naturally from our analysis, as does the transition to the monodisperse limit. The analytical expression for the POMF allows for computer simulations employing the complete N-body potential (i.e., without n-body truncation; n < N). These are compared with simulations of an explicit particle/polymer mixture. We show that the theory produces fluid structure in excellent agreement... (More)
We developed an analytical theory for the many-body potential of mean force (POMF) between N spheres immersed in a continuum chain fluid. The theory is almost exact for a T polymer solution in the protein limit (small particles, long polymers), where N-body effects are important. Polydispersity in polymer length according to a SchulzFlory distribution emerges naturally from our analysis, as does the transition to the monodisperse limit. The analytical expression for the POMF allows for computer simulations employing the complete N-body potential (i.e., without n-body truncation; n < N). These are compared with simulations of an explicit particle/polymer mixture. We show that the theory produces fluid structure in excellent agreement with the explicit model simulations even when the system is strongly fluctuating, e.g., at or near the spinodal region. We also demonstrate that other commonly used theoretical approaches, such as truncation of the POMF at the pair level or the Asakura Oosawa model, are extremely inaccurate for these systems. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
31
issue
1
pages
22 - 26
publisher
The American Chemical Society
external identifiers
  • wos:000348085900005
  • scopus:84921265921
ISSN
0743-7463
DOI
10.1021/la5037184
language
English
LU publication?
yes
id
08cf5d9c-3759-47a1-b830-17b72fd0dcd3 (old id 5201280)
date added to LUP
2015-03-26 13:17:20
date last changed
2017-07-05 17:29:57
@article{08cf5d9c-3759-47a1-b830-17b72fd0dcd3,
  abstract     = {We developed an analytical theory for the many-body potential of mean force (POMF) between N spheres immersed in a continuum chain fluid. The theory is almost exact for a T polymer solution in the protein limit (small particles, long polymers), where N-body effects are important. Polydispersity in polymer length according to a SchulzFlory distribution emerges naturally from our analysis, as does the transition to the monodisperse limit. The analytical expression for the POMF allows for computer simulations employing the complete N-body potential (i.e., without n-body truncation; n &lt; N). These are compared with simulations of an explicit particle/polymer mixture. We show that the theory produces fluid structure in excellent agreement with the explicit model simulations even when the system is strongly fluctuating, e.g., at or near the spinodal region. We also demonstrate that other commonly used theoretical approaches, such as truncation of the POMF at the pair level or the Asakura Oosawa model, are extremely inaccurate for these systems.},
  author       = {Woodward, Clifford E. and Forsman, Jan},
  issn         = {0743-7463},
  language     = {eng},
  number       = {1},
  pages        = {22--26},
  publisher    = {The American Chemical Society},
  series       = {Langmuir},
  title        = {A Many-Body Hamiltonian for Nanoparticles Immersed in a Polymer Solution},
  url          = {http://dx.doi.org/10.1021/la5037184},
  volume       = {31},
  year         = {2015},
}