Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system
Density dependent, implicit solvent (DDIS) potentials, the generation of which has been described previously [ E. C. Allen and G. C. Rutledge, J. Chem. Phys. 128, 154115 (2008) ; E. C. Allen and G. C. Rutledge, J. Chem. Phys. 130, 034904 (2009) ], are used in this work to examine the self-assembly o...
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| Format: | Article |
| Language: | en_US |
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American Institute of Physics
2012
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| Online Access: | http://hdl.handle.net/1721.1/68989 https://orcid.org/0000-0001-8137-1732 |
| _version_ | 1811087911205994496 |
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| author | Allen, Erik C. Rutledge, Gregory C. |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Allen, Erik C. Rutledge, Gregory C. |
| author_sort | Allen, Erik C. |
| collection | MIT |
| description | Density dependent, implicit solvent (DDIS) potentials, the generation of which has been described previously [ E. C. Allen and G. C. Rutledge, J. Chem. Phys. 128, 154115 (2008) ; E. C. Allen and G. C. Rutledge, J. Chem. Phys. 130, 034904 (2009) ], are used in this work to examine the self-assembly of a model surfactant system. While the measurement of thermodynamic properties in simulations of solvated micelles requires large computational resources or specialized free energy calculations, the high degree of coarse-graining enabled by the DDIS algorithm allows for the measurement of critical micelle concentration and aggregation number distribution using single processor NVT simulations. In order to evaluate the transferability of potentials derived from the DDIS methodology, the potentials are derived from simulations of simple monomeric solutes and used in the surfactant system without modification. Despite the high degree of coarse graining and the simplicity of the fitting simulations, we demonstrate that the coarse-grained DDIS potentials generated by this method reliably reproduce key properties of the underlying surfactant system: the critical micelle concentration, and the average aggregation number. The success of the DDIS algorithm suggests its utility for more realistic surfactant models. |
| first_indexed | 2024-09-23T13:53:34Z |
| format | Article |
| id | mit-1721.1/68989 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:53:34Z |
| publishDate | 2012 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | mit-1721.1/689892022-09-28T16:53:28Z Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system Allen, Erik C. Rutledge, Gregory C. Massachusetts Institute of Technology. Department of Chemical Engineering Rutledge, Gregory C. Rutledge, Gregory C. Allen, Erik C. Density dependent, implicit solvent (DDIS) potentials, the generation of which has been described previously [ E. C. Allen and G. C. Rutledge, J. Chem. Phys. 128, 154115 (2008) ; E. C. Allen and G. C. Rutledge, J. Chem. Phys. 130, 034904 (2009) ], are used in this work to examine the self-assembly of a model surfactant system. While the measurement of thermodynamic properties in simulations of solvated micelles requires large computational resources or specialized free energy calculations, the high degree of coarse-graining enabled by the DDIS algorithm allows for the measurement of critical micelle concentration and aggregation number distribution using single processor NVT simulations. In order to evaluate the transferability of potentials derived from the DDIS methodology, the potentials are derived from simulations of simple monomeric solutes and used in the surfactant system without modification. Despite the high degree of coarse graining and the simplicity of the fitting simulations, we demonstrate that the coarse-grained DDIS potentials generated by this method reliably reproduce key properties of the underlying surfactant system: the critical micelle concentration, and the average aggregation number. The success of the DDIS algorithm suggests its utility for more realistic surfactant models. United States. Dept. of Energy (Office of Science, Computational Science Graduate Fellowship Program) United States. Dept. of Energy (National Nuclear Security Administration, Contract No. DEFG02- 97ER25308) 2012-01-30T17:43:59Z 2012-01-30T17:43:59Z 2009-05 2009-02 Article http://purl.org/eprint/type/JournalArticle 0021-9606 http://hdl.handle.net/1721.1/68989 Allen, Erik C., and Gregory C. Rutledge. “Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system.” The Journal of Chemical Physics 130.20 (2009): 204903. https://orcid.org/0000-0001-8137-1732 en_US http://dx.doi.org/10.1063/1.3139025 Journal of Chemical Physics Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf American Institute of Physics Prof. Rutledge via Erja Kajosalo |
| spellingShingle | Allen, Erik C. Rutledge, Gregory C. Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| title | Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| title_full | Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| title_fullStr | Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| title_full_unstemmed | Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| title_short | Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| title_sort | coarse grained density dependent implicit solvent model reliably reproduces behavior of a model surfactant system |
| url | http://hdl.handle.net/1721.1/68989 https://orcid.org/0000-0001-8137-1732 |
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