Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains
Previously, we described a coarse-graining method for creating local density-dependent implicit solvent (DDIS) potentials that reproduce the radial distribution function (RDF) and solute excess chemical potential across a range of particle concentrations [ E. C. Allen and G. C. Rutledge, J. Chem. Ph...
| প্রধান লেখক: | , |
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| অন্যান্য লেখক: | |
| বিন্যাস: | প্রবন্ধ |
| ভাষা: | en_US |
| প্রকাশিত: |
American Institute of Physics
2012
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| অনলাইন ব্যবহার করুন: | http://hdl.handle.net/1721.1/68988 https://orcid.org/0000-0001-8137-1732 |
| _version_ | 1826208235851350016 |
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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 | Previously, we described a coarse-graining method for creating local density-dependent implicit solvent (DDIS) potentials that reproduce the radial distribution function (RDF) and solute excess chemical potential across a range of particle concentrations [ E. C. Allen and G. C. Rutledge, J. Chem. Phys. 128, 154115 (2008) ]. In this work, we test the transferability of these potentials, derived from simulations of monomeric solute in monomeric solvent, to mixtures of solutes and to solute chains in the same monomeric solvent. For this purpose, “transferability” refers to the predictive capability of the potentials without additional optimization. We find that RDF transferability to mixtures is very good, while RDF errors in systems of chains increase linearly with chain length. Excess chemical potential transferability is good for mixtures at low solute concentration, chains, and chains of mixed composition; at higher solute concentrations in mixtures, chemical potential transferability fails due to the nature of the DDIS potentials, in which particle insertion directly affects the interaction potential. With these results, we demonstrate that DDIS potentials derived for pure solutes can be used effectively in the study of many important systems including those involving mixtures, chains, and chains of mixed composition in monomeric solvent. |
| first_indexed | 2024-09-23T14:02:39Z |
| format | Article |
| id | mit-1721.1/68988 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T14:02:39Z |
| publishDate | 2012 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | mit-1721.1/689882022-10-01T18:47:32Z Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains Allen, Erik C. Rutledge, Gregory C. Massachusetts Institute of Technology. Department of Chemical Engineering Rutledge, Gregory C. Allen, Erik C. Rutledge, Gregory C. Previously, we described a coarse-graining method for creating local density-dependent implicit solvent (DDIS) potentials that reproduce the radial distribution function (RDF) and solute excess chemical potential across a range of particle concentrations [ E. C. Allen and G. C. Rutledge, J. Chem. Phys. 128, 154115 (2008) ]. In this work, we test the transferability of these potentials, derived from simulations of monomeric solute in monomeric solvent, to mixtures of solutes and to solute chains in the same monomeric solvent. For this purpose, “transferability” refers to the predictive capability of the potentials without additional optimization. We find that RDF transferability to mixtures is very good, while RDF errors in systems of chains increase linearly with chain length. Excess chemical potential transferability is good for mixtures at low solute concentration, chains, and chains of mixed composition; at higher solute concentrations in mixtures, chemical potential transferability fails due to the nature of the DDIS potentials, in which particle insertion directly affects the interaction potential. With these results, we demonstrate that DDIS potentials derived for pure solutes can be used effectively in the study of many important systems including those involving mixtures, chains, and chains of mixed composition in monomeric solvent. United States. Dept. of Energy (Computational Sciences Graduate Fellowship) 2012-01-30T17:34:39Z 2012-01-30T17:34:39Z 2009-01 2008-09 Article http://purl.org/eprint/type/JournalArticle 0021-9606 http://hdl.handle.net/1721.1/68988 Allen, Erik C., and Gregory C. Rutledge. “Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains.” The Journal of Chemical Physics 130.3 (2009): 034904. https://orcid.org/0000-0001-8137-1732 en_US http://dx.doi.org/10.1063/1.3055594 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. Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains |
| title | Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains |
| title_full | Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains |
| title_fullStr | Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains |
| title_full_unstemmed | Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains |
| title_short | Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains |
| title_sort | evaluating the transferability of coarse grained density dependent implicit solvent models to mixtures and chains |
| url | http://hdl.handle.net/1721.1/68988 https://orcid.org/0000-0001-8137-1732 |
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