1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Atomistic simulation based prediction of the solvent effect on the molecular mobility and glass transition of poly (methyl methacrylate)
Rent:
Rent this article for
USD
10.1063/1.4788744
/content/aip/journal/apl/102/4/10.1063/1.4788744
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/4/10.1063/1.4788744

Figures

Image of FIG. 1.
FIG. 1.

Molecular model setup. (a) Initial atomic structure of the PMMA matrix containing 2 wt. % THF. (b) Distribution of THF within the PMMA matrix for the 2. wt. % case. (c) PMMA matrix containing 20 wt. % THF. (d) Distribution of THF within the PMMA matrix for 20 wt. % case.

Image of FIG. 2.
FIG. 2.

Tg Prediction data at various wt. % THF. The glass transition is a second order transition that leads to a change in slope of the MSD as a function of temperature. The intersection of the slopes is predictive of Tg (a) prediction curve for 0 wt. % THF. Predicted Tg = 397 K, average Tg = 395.7 K. (b) Tg prediction curve for 5 wt. % THF. Predicted Tg = 378 K, average Tg = 375.3 K. (c) Tg prediction curve for 10 wt. % THF. Predicted Tg = 342 K, average Tg = 347.3 K. (d) Tg prediction curve for 20 wt. % THF. Predicted Tg = 342 K, Average Tg = 312 K. As the wt. % of THF is increased, there is a steady decrease in the predicted Tg values.

Image of FIG. 3.
FIG. 3.

Kelley-Bueche equation comparison with predicted Tg values. The KB equation with a modified alpha value demonstrates a good approximation of the data with an r2 value of 0.92, compared to using the WLF alpha value, which showed an r2 value of 0.56. The best fit curve achieves an r2 value of 0.99 with an as value of 0.001025, compared to the value calculated from simulation of 0.00126.

Tables

Generic image for table
Table I.

Parameters for KB theory obtained from MD simulations for theoretical Tg scaling.

Loading

Article metrics loading...

/content/aip/journal/apl/102/4/10.1063/1.4788744
2013-01-28
2014-04-21
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomistic simulation based prediction of the solvent effect on the molecular mobility and glass transition of poly (methyl methacrylate)
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/4/10.1063/1.4788744
10.1063/1.4788744
SEARCH_EXPAND_ITEM