| Publication Type |
Journal Article |
| School or College |
College of Engineering |
| Department |
Materials Science & Engineering |
| Program |
Center for the Simulation of Accidental Fires and Explosions (C-SAFE) |
| Creator |
Bedrov, Dmitro; Smith, Grant D. |
| Other Author |
Mendez, Sergio; Curro, John G.; Pütz, Mathias |
| Title |
Integral equation theory for polymer solutions: explicit inclusion of the solvent molecules |
| Date |
2001 |
| Description |
Self-consistent Polymer Reference Interaction Site Model (PRISM) calculations and molecular dynamics (MD) simulations were performed on athermal solutions of linear polymers. Unlike most previous treatments of polymer solutions, we explicitly included the solvent molecules. The polymers were modeled as tangent site chains and the solvent molecules were taken to be spherical sites having the same intermolecular potential as the polymer sites. |
| Type |
Text |
| Publisher |
American Institute of Physics (AIP) |
| Journal Title |
The Journal of Chemical Physics |
| Volume |
115 |
| Issue |
12 |
| First Page |
5669 |
| Last Page |
5678 |
| DOI |
10.1063/1.1397333 |
| citatation_issn |
219606 |
| Subject |
Solvent molecules; Polymer Reference Interaction Site Model; PRISM; Spinodal curve; Intramolecular dimensions; Intermolecular packing; Phase behavior |
| Subject LCSH |
Integral equations; Polymer solutions; Molecular dynamics -- Computer simulation |
| Language |
eng |
| Bibliographic Citation |
Mendez, S., Curro, J. G., Pütz, M., Bedrov, D., & Smith, G. D. (2001). Integral equation theory for polymer solutions: explicit inclusion of the solvent molecules. Journal of Chemical Physics, 115(12), 5669-78. |
| Rights Management |
(c)American Institute of Physics. The following article appeared in Mendez, S., Curro, J. G., Pütz, M., Bedrov, D., & Smith, G. D., Journal of Chemical Physics, 115(12), 2001 and may be found at http://dx.doi.org/10.1063/1.1397333. |
| Format Medium |
application/pdf |
| Format Extent |
167,131 bytes |
| Identifier |
ir-main,7016 |
| ARK |
ark:/87278/s65t443v |
| Setname |
ir_uspace |
| ID |
706825 |
| Reference URL |
https://collections.lib.utah.edu/ark:/87278/s65t443v |
