Article
Chemistry, Multidisciplinary
Linh Duy Thai, Thiago R. Guimaraes, Lewis C. Chambers, Jochen A. Kammerer, Dmitri Golberg, Hatice Mutlu, Christopher Barner-Kowollik
Summary: This study investigates the impact of macromolecular architecture on the isomerization efficiency of main-chain-incorporated chromophores in both solution and solid state. It is found that branched architectures deliver the highest isomerization efficiency in the solid state, reaching up to 70% compared to solution. The macromolecular design principles established in this study can serve as a blueprint for enhancing the solid-state isomerization efficiency in other polymer systems.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Polymer Science
Chandra Mouli R. Madhuranthakam, Sudharsan Pandiyan, Alexander Penlidis
Summary: Packaging material plays a crucial role in maintaining or changing the shelf life of products. This study focuses on developing a new polymer composite for packaging. The composite consists mainly of nonacosan-10-ol and polyethylene, aiming to address the challenge of controlling oxygen diffusion rates during the storage of perishable goods. Molecular dynamics simulations are conducted to assess the impact of different weight percentages of nonacosan-10-ol on polyethylene in terms of mechanical and gas transport properties. The optimal composition of the proposed additive is suggested based on minimal oxygen diffusion rate, high elastic modulus, and good thermal stability.
Article
Polymer Science
Mattanun Sangkhawasi, Tawun Remsungnen, Alisa S. Vangnai, Phornphimon Maitarad, Thanyada Rungrotmongkol
Summary: This study investigated the structural and dynamical properties as well as estimated glass transition temperature of PET/PEV blended polymers using molecular dynamics simulations. The results indicate that the 3/2 blending ratio showed the highest number of contacting atoms and potential hydrogen bonds, making it the most suitable ratio model for further experimental studies.
Article
Polymer Science
Mattanun Sangkhawasi, Tawun Remsungnen, Alisa S. Vangnai, Rungtiva P. Poo-arporn, Thanyada Rungrotmongkol
Summary: This study compared the structural dynamics and physical properties of bio-based material polyethylene vanillic (PEV) and commonly used polymer polyethylene terephthalate (PET) using computational methods. The results showed that PEV had higher flexibility and glass transition temperature than PET, consistent with experimental evidence.
Article
Chemistry, Multidisciplinary
Tsuyoshi Tsujioka, Keishi Yamabayashi, Kazuma Kotani
Summary: Research has investigated the differences between the glass transition temperature and molecular motions on the surface of organic films compared to the bulk glasses. It was found that vacuum deposition of photochromic diarylethene film results in fluidity on the surface, and the deposition of small amounts of rubrene molecules causes fluctuations in surface tension, generating nanoscale dents due to Marangoni flow. The depth of the dents increases proportionally to the radii for colorless diarylethene films with a bulk glass transition temperature close to room temperature. However, the depth becomes constant for colored diarylethene films obtained through UV irradiation. The distribution of Tg in the depth direction is determined through the analysis of dent depth, revealing that the outermost surface Tg is about 100 K lower than the bulk Tg for photoisomerized diarylethene.
Article
Construction & Building Technology
Tao Wang, Xuelei Wei, De Zhang, Hai Shi, Zhiqiang Cheng
Summary: This paper explores the possibility of using the DSR method to assess the low temperature properties of SBS modified asphalt, showing that the addition of SBS improves the low temperature performance. The glass transition temperature of asphalt is calculated using the WLF equation, and the effectiveness of the method is verified by establishing the relationship between critical temperature and T-g of the asphalt binder.
Article
Polymer Science
Salma Siddika, Nrup Balar, Ronald E. Booth, Brendan T. O'Connor
Summary: The innovative kirigami-inspired method accurately reveals the thermal relaxation behavior of polymer thin films, particularly in cases where film morphology is highly dependent on processing conditions.
Article
Materials Science, Multidisciplinary
Chunyu Chen, Cong Zhong, Ao Li, Sanxi Huang, Yan Zhang, Huidan Zeng, Qun Zu
Summary: This study used molecular dynamic simulations to investigate the effect of Li2O introduction on the structure and properties of MgO-Al2O3-SiO2 glasses. The results showed that Li ions can enhance the network structure of the glass at low Li2O content, while excessive Li2O content can lead to the disruption of the network structure. The glass transition temperature and hardness of the glass reach a maximum at a Li2O addition of 3 mol%.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Polymer Science
Shuyi Xie, Andrei Nikolaev, Oscar A. Nordness, Luana C. Llanes, Seamus D. Jones, Peter M. Richardson, Hengbin Wang, Raphaele J. Clement, Javier Read de Alaniz, Rachel A. Segalman
Summary: Polymer electrolytes (PEs) are a promising option for safer and more mechanically strong lithium-ion batteries. This study reports a polysiloxane-based PE grafted with cyano-containing side chains that show improved performance compared to conventional poly(ethylene oxide) (PEO) benchmarks. The results demonstrate the potential of nonpolar flexible polymers with polar side chains as host materials for PEs.
Article
Green & Sustainable Science & Technology
Chenyang Sun, Chaofeng Hou, Yaning Zhang
Summary: In this study, the properties of polyethylene chains under different temperatures and pressures were investigated using molecular dynamic simulation method. The results show that temperature and pressure have significant effects on the properties of polyethylene chains.
SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS
(2022)
Article
Chemistry, Multidisciplinary
La Shi, Li Ren, Yang Li, Xiaolong Fu, Saiqin Meng, Jiangning Wang
Summary: In this study, the crosslinking structures of nitrate ester plasticized polyether (NEPE) binders were constructed and their properties were simulated and verified through molecular dynamics and experiments. The influence of different cured structures on mechanical and thermal properties was analyzed in detail. The relationships between intermolecular chains and macroscopical properties of the NEPE binders were explained through various calculations. The experimental results were largely consistent with the simulation analysis.
Article
Chemistry, Physical
Peinan Zhou, Yifei Wang, Shamima Nasreen, Yang Cao
Summary: The study revealed that aromatic polymers have lower barrier heights, and the chemical structure plays a crucial role in determining barrier heights. Additionally, aromatic polymers with higher glass transition temperatures have lower injection barrier heights.
SURFACES AND INTERFACES
(2021)
Article
Construction & Building Technology
Chao Peng, Li Lu, Zhanping You, Fang Xu, Lizhen Zhou, Hongchao Ma, Yudong Hu, Yafeng Liu
Summary: This study investigates the effect of waste polyethylene (WPE) on the performance of asphalt. Using molecular dynamics method, it is found that WPE reduces viscosity change, cohesive energy density, and improves the viscoelasticity and self-healing ability of asphalt during oxidative aging.
JOURNAL OF MATERIALS IN CIVIL ENGINEERING
(2022)
Article
Materials Science, Composites
Ilias Charitos, Evagelia Kontou
Summary: An extensive study was conducted on the glass transition temperature (T-g), dynamic fragility and activation energy (E-a) of polymeric nanocomposite materials reinforced with different types of carbonaceous nanofillers and SiO2. The relationship between dynamic fragility and nanofiller type and loading was investigated, as well as the variation in T-g. It was found that the dynamic fragility generally decreased with increasing T-g, except for Polylactic acid (PLA)/hybrid nanocomposites. The dispersion of nanofillers and their synergy were found to affect the dynamic fragility, and the Resin/SiO2 nanocomposites followed a rule of increased fragility with increased inter-particle distance. Furthermore, the connection between fragility and damping of the polymer nanocomposites was analyzed through strain sweep experiments, revealing an essential damping enhancement in PLA/hybrid carbonaceous nanocomposites associated with fragility lowering.
POLYMER COMPOSITES
(2023)
Article
Automation & Control Systems
Hanyang Ji, Chunjin Mi, Zhenyu Yuan, Yang Liu, Hongmin Zhu, Fanli Meng
Summary: This study proposes a new method for detecting multicomponent gas based on the temperature-response relationship of the sensor. The method has low power consumption, low cost, and long-term monitoring, which can guide the future exploration of deployable sensors. The proof of concept shows accurate measurement of multicomponent gas with a mean error of 6.34% and 4.32%.
IEEE TRANSACTIONS ON INDUSTRIAL ELECTRONICS
(2023)
