Many-body interactions and correlations in coarse-grained descriptions of polymer solutions.
We calculate the two-, three-, four-, and five-body (state-independent) effective potentials between the centers of mass (c.m.'s) of self-avoiding walk polymers by Monte Carlo simulations. For full overlap, these coarse-grained n-body interactions oscillate in sign as (-1)(n), and decrease in a...
| Główni autorzy: | , , |
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| Format: | Journal article |
| Język: | English |
| Wydane: |
2001
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| _version_ | 1826282809461833728 |
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| author | Bolhuis, P Louis, A Hansen, J |
| author_facet | Bolhuis, P Louis, A Hansen, J |
| author_sort | Bolhuis, P |
| collection | OXFORD |
| description | We calculate the two-, three-, four-, and five-body (state-independent) effective potentials between the centers of mass (c.m.'s) of self-avoiding walk polymers by Monte Carlo simulations. For full overlap, these coarse-grained n-body interactions oscillate in sign as (-1)(n), and decrease in absolute magnitude with increasing n. We find semiquantitative agreement with a scaling theory, and use this to discuss how the coarse-grained free energy converges when expanded to arbitrary order in the many-body potentials. We also derive effective density dependent two-body potentials that exactly reproduce the pair-correlations between the c.m. of the self avoiding walk polymers. The density dependence of these pair potentials can be largely understood from the effects of the density independent three-body potential. Triplet correlations between the c.m. of the polymers are surprisingly well, but not exactly, described by our coarse-grained effective pair potential picture. In fact, we demonstrate that a pair potential cannot simultaneously reproduce the two- and three-body correlations in a system with many-body interactions. However, the deviations that do occur in our system are very small, and can be explained by the direct influence of three-body potentials. |
| first_indexed | 2024-03-07T00:49:27Z |
| format | Journal article |
| id | oxford-uuid:85dfda4e-be5d-413f-aa66-71f45a861e59 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:49:27Z |
| publishDate | 2001 |
| record_format | dspace |
| spelling | oxford-uuid:85dfda4e-be5d-413f-aa66-71f45a861e592022-03-26T22:00:20ZMany-body interactions and correlations in coarse-grained descriptions of polymer solutions.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:85dfda4e-be5d-413f-aa66-71f45a861e59EnglishSymplectic Elements at Oxford2001Bolhuis, PLouis, AHansen, JWe calculate the two-, three-, four-, and five-body (state-independent) effective potentials between the centers of mass (c.m.'s) of self-avoiding walk polymers by Monte Carlo simulations. For full overlap, these coarse-grained n-body interactions oscillate in sign as (-1)(n), and decrease in absolute magnitude with increasing n. We find semiquantitative agreement with a scaling theory, and use this to discuss how the coarse-grained free energy converges when expanded to arbitrary order in the many-body potentials. We also derive effective density dependent two-body potentials that exactly reproduce the pair-correlations between the c.m. of the self avoiding walk polymers. The density dependence of these pair potentials can be largely understood from the effects of the density independent three-body potential. Triplet correlations between the c.m. of the polymers are surprisingly well, but not exactly, described by our coarse-grained effective pair potential picture. In fact, we demonstrate that a pair potential cannot simultaneously reproduce the two- and three-body correlations in a system with many-body interactions. However, the deviations that do occur in our system are very small, and can be explained by the direct influence of three-body potentials. |
| spellingShingle | Bolhuis, P Louis, A Hansen, J Many-body interactions and correlations in coarse-grained descriptions of polymer solutions. |
| title | Many-body interactions and correlations in coarse-grained descriptions of polymer solutions. |
| title_full | Many-body interactions and correlations in coarse-grained descriptions of polymer solutions. |
| title_fullStr | Many-body interactions and correlations in coarse-grained descriptions of polymer solutions. |
| title_full_unstemmed | Many-body interactions and correlations in coarse-grained descriptions of polymer solutions. |
| title_short | Many-body interactions and correlations in coarse-grained descriptions of polymer solutions. |
| title_sort | many body interactions and correlations in coarse grained descriptions of polymer solutions |
| work_keys_str_mv | AT bolhuisp manybodyinteractionsandcorrelationsincoarsegraineddescriptionsofpolymersolutions AT louisa manybodyinteractionsandcorrelationsincoarsegraineddescriptionsofpolymersolutions AT hansenj manybodyinteractionsandcorrelationsincoarsegraineddescriptionsofpolymersolutions |