Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes
Dysthe, D. K. ; Fuchs, A. H. ; Rousseau, B.
College Park, Md. : American Institute of Physics (AIP)
Published 2000
College Park, Md. : American Institute of Physics (AIP)
Published 2000
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
|
| Topics: |
Physics
Chemistry and Pharmacology
|
| Notes: |
Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property independence, and state independence. Viscosities are increasingly underestimated (up to 80%) and diffusion coefficients are overestimated (up to 250%) as the density increases and temperature decreases. Clear evidence was found that the torsion potential is more important at high packing fractions and for longer chains. The comparison of transport coefficients is argued to be a measure of "goodness" of the interaction potential models resulting in a ranking of the models. © 2000 American Institute of Physics.
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| Type of Medium: |
Electronic Resource
|
| URL: |
| _version_ | 1798289767739162625 |
|---|---|
| autor | Dysthe, D. K. Fuchs, A. H. Rousseau, B. |
| autorsonst | Dysthe, D. K. Fuchs, A. H. Rousseau, B. |
| book_url | http://dx.doi.org/10.1063/1.481353 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ219028974 |
| iqvoc_descriptor_title | iqvoc_00000124:transport |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property independence, and state independence. Viscosities are increasingly underestimated (up to 80%) and diffusion coefficients are overestimated (up to 250%) as the density increases and temperature decreases. Clear evidence was found that the torsion potential is more important at high packing fractions and for longer chains. The comparison of transport coefficients is argued to be a measure of "goodness" of the interaction potential models resulting in a ranking of the models. © 2000 American Institute of Physics. |
| package_name | American Institute of Physics (AIP) |
| publikationsjahr_anzeige | 2000 |
| publikationsjahr_facette | 2000 |
| publikationsjahr_intervall | 7999:2000-2004 |
| publikationsjahr_sort | 2000 |
| publikationsort | College Park, Md. |
| publisher | American Institute of Physics (AIP) |
| reference | 112 (2000), S. 7581-7590 |
| search_space | articles |
| shingle_author_1 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. |
| shingle_author_2 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. |
| shingle_author_3 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. |
| shingle_author_4 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. |
| shingle_catch_all_1 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property independence, and state independence. Viscosities are increasingly underestimated (up to 80%) and diffusion coefficients are overestimated (up to 250%) as the density increases and temperature decreases. Clear evidence was found that the torsion potential is more important at high packing fractions and for longer chains. The comparison of transport coefficients is argued to be a measure of "goodness" of the interaction potential models resulting in a ranking of the models. © 2000 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property independence, and state independence. Viscosities are increasingly underestimated (up to 80%) and diffusion coefficients are overestimated (up to 250%) as the density increases and temperature decreases. Clear evidence was found that the torsion potential is more important at high packing fractions and for longer chains. The comparison of transport coefficients is argued to be a measure of "goodness" of the interaction potential models resulting in a ranking of the models. © 2000 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property independence, and state independence. Viscosities are increasingly underestimated (up to 80%) and diffusion coefficients are overestimated (up to 250%) as the density increases and temperature decreases. Clear evidence was found that the torsion potential is more important at high packing fractions and for longer chains. The comparison of transport coefficients is argued to be a measure of "goodness" of the interaction potential models resulting in a ranking of the models. © 2000 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | Dysthe, D. K. Fuchs, A. H. Rousseau, B. Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property independence, and state independence. Viscosities are increasingly underestimated (up to 80%) and diffusion coefficients are overestimated (up to 250%) as the density increases and temperature decreases. Clear evidence was found that the torsion potential is more important at high packing fractions and for longer chains. The comparison of transport coefficients is argued to be a measure of "goodness" of the interaction potential models resulting in a ranking of the models. © 2000 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes |
| shingle_title_2 | Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes |
| shingle_title_3 | Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes |
| shingle_title_4 | Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:06:04.544Z |
| titel | Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes |
| titel_suche | Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes |
| topic | U V |
| uid | nat_lic_papers_NLZ219028974 |