Extracting bulk properties of self-assembling systems from small simulations.
For systems that self-assemble into finite-sized objects, it is sometimes convenient to compute the thermodynamics for a small system where a single assembly can form. However, we show that in the canonical ensemble the use of small systems can lead to significant finite-size effects due to the supp...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2010
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| _version_ | 1797070665632710656 |
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| author | Ouldridge, T Louis, A Doye, J |
| author_facet | Ouldridge, T Louis, A Doye, J |
| author_sort | Ouldridge, T |
| collection | OXFORD |
| description | For systems that self-assemble into finite-sized objects, it is sometimes convenient to compute the thermodynamics for a small system where a single assembly can form. However, we show that in the canonical ensemble the use of small systems can lead to significant finite-size effects due to the suppression of concentration fluctuations. We introduce methods for estimating the bulk yields from simulations of small systems and for following the convergence of yields with system size, under the assumptions that the various species behave ideally. |
| first_indexed | 2024-03-06T22:42:11Z |
| format | Journal article |
| id | oxford-uuid:5bf364b6-a0ba-4b9a-ae46-39708582b401 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T22:42:11Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:5bf364b6-a0ba-4b9a-ae46-39708582b4012022-03-26T17:25:09ZExtracting bulk properties of self-assembling systems from small simulations.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:5bf364b6-a0ba-4b9a-ae46-39708582b401EnglishSymplectic Elements at Oxford2010Ouldridge, TLouis, ADoye, JFor systems that self-assemble into finite-sized objects, it is sometimes convenient to compute the thermodynamics for a small system where a single assembly can form. However, we show that in the canonical ensemble the use of small systems can lead to significant finite-size effects due to the suppression of concentration fluctuations. We introduce methods for estimating the bulk yields from simulations of small systems and for following the convergence of yields with system size, under the assumptions that the various species behave ideally. |
| spellingShingle | Ouldridge, T Louis, A Doye, J Extracting bulk properties of self-assembling systems from small simulations. |
| title | Extracting bulk properties of self-assembling systems from small simulations. |
| title_full | Extracting bulk properties of self-assembling systems from small simulations. |
| title_fullStr | Extracting bulk properties of self-assembling systems from small simulations. |
| title_full_unstemmed | Extracting bulk properties of self-assembling systems from small simulations. |
| title_short | Extracting bulk properties of self-assembling systems from small simulations. |
| title_sort | extracting bulk properties of self assembling systems from small simulations |
| work_keys_str_mv | AT ouldridget extractingbulkpropertiesofselfassemblingsystemsfromsmallsimulations AT louisa extractingbulkpropertiesofselfassemblingsystemsfromsmallsimulations AT doyej extractingbulkpropertiesofselfassemblingsystemsfromsmallsimulations |