Demonstrating the impact of molecular weight on the glass transition temperature of poly-methyl methacrylate using molecular dynamics simulations
DOI:
https://doi.org/10.58445/rars.840Keywords:
glass transition temperature, poly-methyl methacrylate, LEDAbstract
The glass transition temperature of materials can be vital towards their applications in terms of heat and stress tolerance. The material of PMMA has been widely used on products such as plastics, glass substitutes and LED layers. This research was conducted through the method of molecular dynamics simulation for the relatively large size of the PMMA. From the simulations, results show that an increase in monomer length (molecular weight) would increase the glass transition temperature of PMMA. For all three molecular weights, the glass transition temperature could range from approximately 150 to 250 degree celsius. With determination of Tg, PMMA can be widely used under certain temperature environments with prevention of PMMA phase change.
References
Democratizing AI-Enabled Drug Discovery. (n.d.). https://m2d2.io/blog/posts/an-introduction-to-molecular-dynamics-and-simulations/
Xie, R., Weisen, A. R., Lee, Y., Aplan, M. A., Fenton, A. M., Masucci, A. E., Kempe, F., Sommer, M., Pester, C. W., Colby, R. H., & Gomez, E. D. (2020a, February 14). Glass transition temperature from the chemical structure of conjugated polymers. Nature News. https://www.nature.com/articles/s41467-020-14656-8
Pubs.aip.org. (n.d.). https://pubs.aip.org/aip/jcp/article-abstract/117/15/7364/446961/Cooling-rate-dependence-of-the-glass-transition?redirectedFrom=fulltext
Polymer structures and glass transition: A ... - wiley online library. (n.d.). https://onlinelibrary.wiley.com/doi/pdf/10.1002/1521-3919%2820010701%2910%3A6%3C624%3A%3AAID-MATS624%3E3.0.CO%3B2-K
Varnik, F., Baschnagel, J., & Binder, K. (2002, January 23). Reduction of the glass transition temperature in polymer films: A molecular-dynamics study. Physical Review E. https://journals.aps.org/pre/abstract/10.1103/PhysRevE.65.021507
Dudowicz, J., Freed, K. F., & Douglas, J. F. (2005). The glass transition temperature of polymer melts. The Journal of Physical Chemistry B, 109(45), 21285–21292. https://doi.org/10.1021/jp0523266
Author links open overlay panelPaul N. Patrone a b 1, a, b, 1, c, AbstractThe composites industry is increasingly using molecular dynamics (MD) simulations to inform its materials development decisions. As a result, Li, C., Fan, H. B., Yu, S., Soni, N. J., Sirk, T. W., Pathria, R., Christensen, S., Engineering, I. C. M., Dienstfrey, A., Donth, E., Angelikopoulos, P., & Rizzi, F. (2016, February 3). Uncertainty quantification in molecular dynamics studies of the glass transition temperature. Polymer. https://www.sciencedirect.com/science/article/abs/pii/S003238611630074X?via%3Dihub
Journal of Applied Polymer Science - Wiley Online Library. (n.d.-a). https://onlinelibrary.wiley.com/doi/abs/10.1002/app.1969.070131011
Han, J., Gee, R. H., & Boyd, R. H. (1994). Glass transition temperatures of polymers from molecular dynamics simulations. Macromolecules, 27(26), 7781–7784. https://doi.org/10.1021/ma00104a036
Forrest, J. A., Dalnoki-Veress, K., Stevens, J. R., & Dutcher, J. R. (1996, September 2). Effect of free surfaces on the glass transition temperature of thin polymer films. Physical Review Letters. https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.2002
Encyclopædia Britannica, inc. (n.d.). Polymethyl methacrylate. Encyclopædia Britannica. https://www.britannica.com/science/polymethyl-methacrylate
Configurational bias Monte Carlo. Configurational Bias Monte Carlo - an overview | ScienceDirect Topics. (n.d.). https://www.sciencedirect.com/topics/chemistry/configurational-bias-monte-carlo
Libretexts. (2022, November 1). Polymer chemistry: The glass transition. Engineering LibreTexts. https://eng.libretexts.org/Bookshelves/Materials_Science/Supplemental_Modules_(Materials_Science)/Polymer_Chemistry/Polymer_Chemistry%3A_Transitions/Polymer_Chemistry%3A_The_Glass_Transition#:~:text=In%20a%20first%2Dorder%20transition,the%20heat%20capacity%20does%20change.
Danaei, M., Dehghankhold, M., Ataei, S., Hasanzadeh Davarani, F., Javanmard, R., Dokhani, A., Khorasani, S., & Mozafari, M. R. (2018, May 18). Impact of particle size and Polydispersity Index on the clinical applications of Lipidic Nanocarrier Systems. Pharmaceutics. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6027495/#:~:text=The%20numerical%20value%20of%20PDI,with%20multiple%20particle%20size%20populations).
Author links open overlay panelMajid Hadipeykani, AbstractA molecular dynamics simulation study is performed to predict the glass transition temperature ( Tg) and the volumetric coefficient of thermal expansion (CTE) of thermoset polymer based nanocomposite reinforced by carbon nanotube (CNT). An atomist, QuaresiminM., ThostensonE.T., AlipourP., TackJ.L., KarbasifarB., RuhaniB., JavadzadeganA., FanH.B., GojnyF.H., CiL., Hernández-PérezA., ShenJ., BandyopadhyayA., LiC., SunH., DuanW.H., MahboobM., … AghadavoudiF. (2020, January 2). A molecular dynamics simulation of the glass transition temperature and volumetric thermal expansion coefficient of thermoset polymer based epoxy nanocomposite reinforced by CNT: A statistical study. Physica A: Statistical Mechanics and its Applications. https://www.sciencedirect.com/science/article/abs/pii/S0378437119322113?via%3Dihub
Author links open overlay panelMaryam Mohammadi a, a, b, c, AbstractThe glass transition temperature (Tg) governs the mechanical and physical performances of polymeric materials and thus their ultimate applications. Although an extensive body of research has focused on the study and determination of the Tg, Samith, V. D., Huang, M., Rask, M. B., Knapek, M., Wood, C. D., Sun, W., Silalai, N., Thirunarayanan, S., Hughes, D., Hodge, I. M., Shell, M. S., Binder, K., Soldera, A., Subramanian, V., … Moynihan, C. (2017, March 30). The glass transition temperature of PMMA: A molecular dynamics study and comparison of various determination methods. European Polymer Journal. https://www.sciencedirect.com/science/article/abs/pii/S001430571631237X
Influence of tacticity on the glass-transition ... - ACS publications. (n.d.). https://pubs.acs.org/doi/10.1021/acs.macromol.1c01341
D’Amelia, R. P., & Kreth, E. H. (2023, July 13). Establishment of the flory-fox equation for polymethyl methacrylate (PMMA) using differential scanning calorimetry (DSC) and determination of tacticity using quantitative Proton Nuclear Magnetic Resonance Spectroscopy (qhnmr). Journal of Polymer and Biopolymer Physics Chemistry. http://pubs.sciepub.com/jpbpc/11/1/1/
Key applications of polymethyl methacrylate (PMMA). Applications of Polymethyl Methacrylate (PMMA). (n.d.). https://omnexus.specialchem.com/selection-guide/polymethyl-methacrylate-pmma-acrylic-plastic/key-applications#:~:text=PMMA%20sheets%20are%20used%20for,its%20transparency%20and%20optical%20properties.&text=In%20vehicles%2C%20PMMA%20sheets%20are,exterior%20panels%2C%20fenders%2C%20etc.
Pásztor, S., Becsei, B., Szarka, G., Thomann, Y., Thomann, R., Mühlhaupt, R., & Iván, B. (2020, October 28). The scissors effect in action: The fox-flory relationship between the glass transition temperature of crosslinked poly(methyl methacrylate) and MC in Nanophase separated poly(methyl methacrylate)-L-polyisobutylene Conetworks. Materials (Basel, Switzerland). https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7663353/figure/materials-13-04822-f001/
Downloads
Posted
Categories
License
Copyright (c) 2023 Yucheng Zhou
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.