Measuring many-body distribution functions in fluids using test-particle insertion
We derive a hierarchy of equations, which allow a general n-body distribution function to be measured by test-particle insertion of between 1 and n particles. We apply it to measure the pair and three-body distribution functions in a simple fluid using snapshots from Monte Carlo simulations in the g...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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AIP Publishing
2023
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| _version_ | 1817931495089635328 |
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| author | Stones, A Aarts, D |
| author_facet | Stones, A Aarts, D |
| author_sort | Stones, A |
| collection | OXFORD |
| description | We derive a hierarchy of equations, which allow a general n-body distribution function to be measured by test-particle insertion of between 1 and n particles. We apply it to measure the pair and three-body distribution functions in a simple fluid using snapshots from Monte Carlo simulations in the grand canonical ensemble. The resulting distribution functions obtained from insertion methods are compared with the conventional distance-histogram method: the insertion approach is shown to overcome the drawbacks of the histogram method, offering enhanced structural resolution and a more straightforward normalization. At high particle densities, the insertion method starts breaking down, which can be delayed by utilizing the underlying hierarchical structure of the insertion method. Our method will be especially useful in characterizing the structure of inhomogeneous fluids and investigating closure approximations in liquid state theory. |
| first_indexed | 2024-03-07T08:30:08Z |
| format | Journal article |
| id | oxford-uuid:c1703f0b-e8a3-4f20-b0ec-86b45434d26a |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-12-09T03:22:55Z |
| publishDate | 2023 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | oxford-uuid:c1703f0b-e8a3-4f20-b0ec-86b45434d26a2024-11-18T09:30:37ZMeasuring many-body distribution functions in fluids using test-particle insertionJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:c1703f0b-e8a3-4f20-b0ec-86b45434d26aEnglishSymplectic ElementsAIP Publishing2023Stones, AAarts, DWe derive a hierarchy of equations, which allow a general n-body distribution function to be measured by test-particle insertion of between 1 and n particles. We apply it to measure the pair and three-body distribution functions in a simple fluid using snapshots from Monte Carlo simulations in the grand canonical ensemble. The resulting distribution functions obtained from insertion methods are compared with the conventional distance-histogram method: the insertion approach is shown to overcome the drawbacks of the histogram method, offering enhanced structural resolution and a more straightforward normalization. At high particle densities, the insertion method starts breaking down, which can be delayed by utilizing the underlying hierarchical structure of the insertion method. Our method will be especially useful in characterizing the structure of inhomogeneous fluids and investigating closure approximations in liquid state theory. |
| spellingShingle | Stones, A Aarts, D Measuring many-body distribution functions in fluids using test-particle insertion |
| title | Measuring many-body distribution functions in fluids using test-particle insertion |
| title_full | Measuring many-body distribution functions in fluids using test-particle insertion |
| title_fullStr | Measuring many-body distribution functions in fluids using test-particle insertion |
| title_full_unstemmed | Measuring many-body distribution functions in fluids using test-particle insertion |
| title_short | Measuring many-body distribution functions in fluids using test-particle insertion |
| title_sort | measuring many body distribution functions in fluids using test particle insertion |
| work_keys_str_mv | AT stonesa measuringmanybodydistributionfunctionsinfluidsusingtestparticleinsertion AT aartsd measuringmanybodydistributionfunctionsinfluidsusingtestparticleinsertion |