Skip to main content Accessibility help
×
Home
Hostname: page-component-544b6db54f-prt4h Total loading time: 0.198 Render date: 2021-10-18T11:16:15.734Z Has data issue: true Feature Flags: { "shouldUseShareProductTool": true, "shouldUseHypothesis": true, "isUnsiloEnabled": true, "metricsAbstractViews": false, "figures": true, "newCiteModal": false, "newCitedByModal": true, "newEcommerce": true, "newUsageEvents": true }

Molecular Dynamics Simulation of the Glass Transition of Ortho-Terphenyl in Bulk and Thin Films

Published online by Cambridge University Press:  01 February 2011

Jayeeta Ghosh
Affiliation:
jghosh@ucdavis.edu, UC Davis, Chem Eng & Mat Sci, 1 Shields Ave, Davis, CA, 95616, United States
Roland Faller
Affiliation:
rfaller@ucdavis.edu, UC Davis, Chem Eng & Mat Sci, 1 Shields Ave, Davis, CA, 95616, United States
Get access

Abstract

The glass transition temperature in thin film depends strongly on film thickness and interaction with the substrate and it is normally a priori not clear which way it deviates from the bulk value. This causes new challenge in the technological advancement of smaller and smaller electronic devices. In this study molecular dynamics simulations of a low-molecular weight organic glass former, ortho-terphenyl, are carried out in bulk and freestanding films. The main motivation is to provide insight into the confinement effect without interface interactions. Based on earlier models of ortho-terphenyl we developed an atomistic model for bulk simulations. The model reproduces the literature data from simulations as well as experiments. After characterizing the bulk model we form a freestanding film. This film gives us the opportunity to study the dynamical heterogeneity near the glass transition by in-plane mobility and reorientation dynamics. We also develop a structurally coarse-grained model for this glass former based on our atomistic model to study bigger system for a longer period of time.

Type
Research Article
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Jackson, C. L. and McKenna, G. B., J. Non-Cryst, Solids. 221, 131 (1991).Google Scholar
2. Zhang, J., Liu, G., and Jonas, J., J. Phys. Chem. 96, 3478 (1992).CrossRefGoogle Scholar
3. McKenna, G. B., Jackson, C. L., Reilly, J. M. O., and Sedita, J. S., Polymer Preprints 33, 118 (1992).Google Scholar
4. Jackson, C. L. and McKenna, G. B., Chem. Mater 8, 2128 (1996).CrossRefGoogle Scholar
5. Park, J. Y. and McKenna, G. B., Phys. Rev. B 61, 6667 (2000).CrossRefGoogle Scholar
6. Orts, W. J., Zanten, J. H. van, Wu, W. L., and Satija, S. K., Phys. Rev. Lett 71, 867 (1993).CrossRefGoogle Scholar
7. Mel'nichenko, Y. B., Schuller, J., Richert, R., Ewen, B., and Loong, C., J. Chem. Phys 103, 2016 (1995).CrossRefGoogle Scholar
8. Keddie, J. L., Jones, R. A. L., and Cory, R. A., Faraday Discussion 98, 219 (1994).CrossRefGoogle Scholar
9. Forrest, J. A., Dalnoki-Veress, K., Stevens, J. R., and Dutcher, J. R., Phys. Rev. Lett 77, 2002 (1996).CrossRefGoogle Scholar
10. Forrest, J. A. and Jones, R. A. L., The glass transition and relaxation dynamics in thin Polymer Films; Polymer surfaces, interfaces and thin films (World Scientientific Publishing Co, Singapore, 2000).Google Scholar
11. Keddie, J. L., Jones, R. A. L., and Cory, R. A., Europhys. Lett 27, 59 (1994).CrossRefGoogle Scholar
12. Yoshimoto, K., Jain, T. S., Nealey, P. F., and Pablo, J. J. de., J. Chem. Phys 122, 144712 (2005).CrossRefGoogle Scholar
13. Mansfield, K. F. and Theodorou, D. N., Macromolecules 24, 6283 (1991).CrossRefGoogle Scholar
14. Doruker, P. and Mattice, W. L., Macromolecules 32, 194 (1999).CrossRefGoogle Scholar
15. Boddeker, B. and Teichler, H., Phys. Rev. E 59, 1949 (1999).CrossRefGoogle Scholar
16. Böhmer, R., Hinze, G., Diezemann, G., Geil, B., and Sillescu, H., Europhys. Lett. 36, 55 (1996).CrossRefGoogle Scholar
17. Sillescu, H., J. Non-Crystalline Solids 243, 81 (1999).CrossRefGoogle Scholar
18. Lindahl, E., Hess, B., and Spoel, D. van der, J. Mol. Model 7, 306 (2001).CrossRefGoogle Scholar
19. Kudchadkar, S. R. and Wiest, J. M., J. Chem. Phys 103, 8566 (1995).CrossRefGoogle Scholar
20. Rane, S. S., Mattice, W. L., and Dhinojwala, A., J. Phys. Chem. B 108, 14830 (2004).CrossRefGoogle Scholar
21. Jang, J. H., Ozisik, R., and Mattice, W. L., Macromolecules 33, 7663 (2000).CrossRefGoogle Scholar
22. Ghosh, J., Wong, B. Y., Sun, Q., Pon, F. R., Faller, R. Molecular Simulation (2006) in pressGoogle Scholar
23. Faller, R. Reviews in Computational Chemistry (2006) in pressGoogle Scholar
24. Smith, W. and Forester, T. J. Molec. Graphics, 14, 136 (1996)CrossRefGoogle Scholar
25. Greet, R. J. and Turnbull, D., J. Chem. Phys 46, 1243 (1967).CrossRefGoogle Scholar
26. McCall, D. W., Douglass, D. C., and Falcone, D. R., J. Chem. Phys 50, 3839 (1969).CrossRefGoogle Scholar
27. Ghosh, J. and Faller, R. J Chem Phys (2006) in pressGoogle Scholar

Send article to Kindle

To send this article to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about sending to your Kindle. Find out more about sending to your Kindle.

Note you can select to send to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be sent to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

Molecular Dynamics Simulation of the Glass Transition of Ortho-Terphenyl in Bulk and Thin Films
Available formats
×

Send article to Dropbox

To send this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Dropbox.

Molecular Dynamics Simulation of the Glass Transition of Ortho-Terphenyl in Bulk and Thin Films
Available formats
×

Send article to Google Drive

To send this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Google Drive.

Molecular Dynamics Simulation of the Glass Transition of Ortho-Terphenyl in Bulk and Thin Films
Available formats
×
×

Reply to: Submit a response

Please enter your response.

Your details

Please enter a valid email address.

Conflicting interests

Do you have any conflicting interests? *