Molecular dynamics simulation studies of the miscibility and thermal properties of PMMA/PS polymer blend

Latifa, Bouzid; Hiadsi, S.; Bensaid, M.O.; Foudad, F.Z.

doi:10.1016/j.cjph.2018.09.034

Cited by 15 publications

(11 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…To ensure the molecular relaxation of PET polymer chain, a series of molecular dynamics of 100 ps (using Verlet-leapfrog algorithm) with the canonical ensemble NPT were applied [21]. First, a NVT dynamic is applied in order to stabilize our polymer chain.…”

Section: Simulations Methodsmentioning

confidence: 99%

Study of Raw and Recycled Polyethylene Terephthalate by Meaning of TGA and Computer Simulation

Latifa

Zohra

Hiadsi

2020

Advances in Polymer Technology

View full text Add to dashboard Cite

The pyrolysis method of both raw and recycled polyethylene terephthalate was studied using the nonisothermal thermogravimetric analysis (TGA) at different five heating rates (10, 15, 20, 25, and 30 K/min) for each element. Without using any mathematical equations, the kinetic parameters of polyethylene terephthalate pyrolysis were obtained by applying the modified distributed activation energy model (DAEM). Furthermore, the glass transition temperature (Tg) of polyethylene terephthalate was simulated using the computer simulation with different methods. The effect of energy in the Tg process was enhanced. The mechanical properties of polyethylene terephthalate were computed. Our simulated values were compared with available data in literature.

show abstract

Section: Simulations Methodsmentioning

confidence: 99%

Study of Raw and Recycled Polyethylene Terephthalate by Meaning of TGA and Computer Simulation

Latifa

Zohra

Hiadsi

2020

Advances in Polymer Technology

View full text Add to dashboard Cite

show abstract

“…Some previous works have reported the prediction of the T g of pure and blended polymers by MD simulations [ 16 , 19 , 20 ]. The specific volumes of each PET/PEV blended system from the final simulation box length were plotted versus the temperatures from 100 K to 600 K relative to the PET and PEV ( Figure 4 ).…”

Section: Resultsmentioning

confidence: 99%

Prediction of the Glass Transition Temperature in Polyethylene Terephthalate/Polyethylene Vanillate (PET/PEV) Blends: A Molecular Dynamics Study

et al. 2022

View full text Add to dashboard Cite

Polyethylene terephthalate (PET) is one of the most common polymers used in industries. However, its accumulation in the environment is a health risk to humans and animals. Polyethylene vanillate (PEV) is a bio-based material with topological, mechanical, and thermal properties similar to PET, allowing it to be used as a PET replacement or blending material. This study aimed to investigate some structural and dynamical properties as well as the estimated glass transition temperature (Tg) of PET/PEV blended polymers by molecular dynamics (MD) simulations with an all-atom force field model. Four blended systems of PET/PEV with different composition ratios (4/1, 3/2, 2/3, and 1/4) were investigated and compared to the parent polymers, PET and PEV. The results show that the polymers with all blended ratios have Tg values around 344–347 K, which are not significantly different from each other and are close to the Tg of PET at 345 K. Among all the ratios, the 3/2 blended polymer showed the highest number of contacting atoms and possible hydrogen bonds between the two chain types. Moreover, the radial distribution results suggested the proper interactions in this system, which indicates that this is the most suitable ratio model for further experimental studies of the PET/PEV polymer blend.

show abstract

“…57,58 In fact, one of the ways to demonstrate the miscibility of polymer mixtures, at larger length scales, is through a single T g . 59,60 In the present work, all simulated polymer systems are indeed homogeneous by design and therefore only one T g at a given composition is possible, as seen in the previous section. However, in a recent study, Glova et al have demonstrated that the homogenous mixture, exhibiting a single T g at larger length scales, can still have two or more transitions at small length scales which can eventually contribute to the broadening of a single T g peak.…”

Section: Computational and Model Detailsmentioning

confidence: 98%

Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers

et al. 2021

View full text Add to dashboard Cite

Polyhydroxyalkanoates (PHAs), a promising class of biomaterials, have gained considerable attention to replace petroleum-based plastics owing to their excellent biocompatibility and biodegradability. Homopolymers of PHA suffer from poor tunability in thermal and mechanical properties. Going from homopolymers to copolymers, the design space can be substantially enhanced by combining two or more monomers in different compositions (i.e., relative ratios of the different monomers) and configurations (i.e., relative positions of the different monomers in the polymer backbone) leading to a substantially large chemical space where application-specific optimization for the targeted functionality can be performed. However, this composition and configuration dependence of properties in the vast PHA copolymer chemical space remains largely unexplored. In this contribution, further building on our past work with PHA homopolymers, we systematically explore these chemical trends for glass-transition temperature (T g) in PHA copolymers and blends. Our molecular dynamics simulations, utilizing a previously validated force field for PHAs, suggest that these trends are largely governed not only by the homopolymer T g values but also configuration-dependent interchain interactions in the copolymer system. In particular, our results indicate that the configuration-dependent variation in the target property at a fixed composition can be significant in the presence of hydrogen-bond-forming monomers. These qualitative observations are further rationalized by quantitatively analyzing various closely related atomic level descriptors of copolymers and blends such as monomer mobility, number of hydrogen bonds, and pair correlation functions. The findings presented in this work help to develop a deeper atomistic-level understanding of thermomechanical behavior of PHA-based copolymers and can potentially guide the rational design of biopolymers as environmental-friendly functional materials.

show abstract

Molecular dynamics simulation studies of the miscibility and thermal properties of PMMA/PS polymer blend

Cited by 15 publications

References 15 publications

Study of Raw and Recycled Polyethylene Terephthalate by Meaning of TGA and Computer Simulation

Study of Raw and Recycled Polyethylene Terephthalate by Meaning of TGA and Computer Simulation

Prediction of the Glass Transition Temperature in Polyethylene Terephthalate/Polyethylene Vanillate (PET/PEV) Blends: A Molecular Dynamics Study

Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers

Contact Info

Product

Resources

About