A quantitative relationship between Tgs and chain segment structures of polystyrenes

Yu, Xinliang

doi:10.1590/0104-1428.00916

Cited by 14 publications

(5 citation statements)

References 16 publications

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“…In the case of P2 , the T g value was remarkably high at 191 °C due to its rigid structure and bulky isopropyl group, limiting the chain mobility. The T g values of P3 and P4 were slightly lower than the T g of polystyrene (95 °C), which is ascribed to the higher mobility of the side groups due to the C5 linker, but higher than, for example, poly(4-hexylstyrene (−21 °C)). − Additionally, the effect of the SQX side groups on T g was also shown as P3 s methyl groups corresponded to the lower values and P4 s isopropyl groups corresponded to the higher values, respectively. Next, the electrochemistry of polymers P2 – P4 was investigated.…”

Section: Resultsmentioning

confidence: 95%

From Squaric Acid Amides (SQAs) to Quinoxaline-Based SQAs─Evolution of a Redox-Active Cathode Material for Organic Polymer Batteries

Baumert,

Le,

et al. 2023

J. Am. Chem. Soc.

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The search for new redox-active organic materials (ROMs) is essential for the development of sustainable energy-storage solutions. In this study, we present a new class of cyclobuta[b]quinoxaline-1,2-diones or squaric acid quinoxalines (SQXs) as highly promising candidates for ROMs featuring exceptional stability and high redox potentials. While simple 1,2- and 1,3-squaric acid amides (SQAs), initially reported by Hünig and coworkers decades ago, turned out to exhibit low stability in their radical cation oxidation states, we demonstrate that embedding the nitrogen atoms into a quinoxaline heterocycle leads to robust two-electron SQX redox systems. A series of SQX compounds, as well as their corresponding radical cations, were prepared and fully characterized, including EPR spectroscopy, UV–vis spectroscopy, and X-ray diffraction. Based on the promising electrochemical properties and high stability of the new ROM, we developed SQX-functionalized polymers and investigated their physical and electrochemical properties for energy-storage applications. These polymers showed remarkable thermal stability well above 200 °C with reversible redox properties and potentials of about 3.6 V vs Li+/Li. By testing the galvanostatic cycling performance in half-cells with lithium-metal counter electrodes, a styrene-based polymer with SQX redox side groups showed stable cycling for single-electron oxidation for more than 100 cycles. These findings render this new class of redox-active polymers as highly promising materials for future energy-storage applications.

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Section: Resultsmentioning

confidence: 95%

From Squaric Acid Amides (SQAs) to Quinoxaline-Based SQAs─Evolution of a Redox-Active Cathode Material for Organic Polymer Batteries

Baumert,

Le,

et al. 2023

J. Am. Chem. Soc.

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“…On the other hand, molecules with low values of the descriptor (#170, 220, 130, 129, and 128) due to the absence of ring in the molecular structure showed high refractive index values. The SpMax_EA(bo) descriptor, an edge adjacency indices descriptor, 64 accounts for the leading eigenvalue from the edge adjacency matrix weighted by bond order, and it encodes the connectivity between graph edges. SpMax_EA(bo) reflects the molecular shape, and it implies the substituent position in the phenyl ring of the polymer material; the substitution at the por α-position of the phenyl or naphthalene ring has a larger value of SpMax_EA(bo), and substituents at the o-or βposition lead to a lower value of the descriptor.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

QSPR Modeling of the Refractive Index for Diverse Polymers Using 2D Descriptors

2018

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In the present work, predictive quantitative structure–property relationship models have been developed to predict refractive indices (RIs) of a set of 221 diverse organic polymers using theoretical two-dimensional descriptors generated on the basis of the structures of polymers’ monomer units. Four models have been developed by applying partial least squares (PLS) regression with a different combination of six descriptors obtained via double cross-validation approaches. The predictive ability and robustness of the proposed models were checked using multiple validation strategies. Subsequently, the validated models were used for the generation of “intelligent” consensus models ( ) to improve the quality of predictions for the external data set. The selected consensus models were used for the prediction of refractive index values of various classes of polymers. The final selected model was used to predict the refractive index of four small virtual libraries of monomers recently reported. We also used a true external data set of 98 diverse monomer units with the experimental RI values of the corresponding polymers. The obtained models showed a good predictive ability as evidenced from a very good external predicted variance.

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“…To study the quantitative relationships between intermolecular interaction and damping parameters, linear regression analysis is a useful approach . Linear regression is the simplest method to determine the relationship between dependent and independent variables, which has been widely applied in constructing quantitative structure–property relationship . For example, Cao and Lin investigated the relationship between T g and the factors that reflected chain stiffness and intermolecular interactions .…”

Section: Introductionmentioning

confidence: 99%

“…For example, Cao and Lin investigated the relationship between T g and the factors that reflected chain stiffness and intermolecular interactions . Yu and Huang constructed a quantitative relationship between T g and chain structures of polystyrenes.…”

Section: Introductionmentioning

confidence: 99%

Quantitative relationships between intermolecular interaction and damping parameters of irganox‐1035/NBR hybrids: A combination of experiments, molecular dynamics simulations, and linear regression analyses

Zhu

Zhao

Liu

et al. 2018

J of Applied Polymer Sci

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The damping mechanism of phenol(3,5-bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester, abbreviated as Irganox-1035)/nitrile-butadiene rubber hybrids was studied by combining experiments, computer simulations, and linear regression analyses. Four important damping parameters [loss peak (tan d max ), effective loss area (TA), glass transition temperature (T g ), and effective temperature region (DT)], were obtained by dynamic mechanical thermal analyses. Three intermolecular interaction parameters [the number of intermolecular hydrogen bonds (N HBs ), binding energy (E binding ), and fractional free volume (FFV)], were calculated by molecular dynamics simulations. Using linear regression analyses, the quantitative relationships between the intermolecular interaction and damping parameters were investigated. Linear and significant relationships between intermolecular interactions (N HBs and E binding ) and damping parameters (tan d max and TA) (R 2 > 0.9; P < 0.001) were noted; FFV showed moderate linear correlations with damping parameters (R 2 < 0.9; P < 0.05); only E binding showed strong correlations with T g and DT (R 2 > 0.9; P < 0.001). Besides, after nondimensionalization, multivariate linear fitting equations based on intermolecular interaction parameters were developed to accurately predict damping parameters (R 2 > 0.98, P < 0.001). These studies were expected to provide the useful information in understanding the damping mechanism and to attempt a quantitative tool for designing high damping materials.

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A quantitative relationship between Tgs and chain segment structures of polystyrenes

Cited by 14 publications

References 16 publications

From Squaric Acid Amides (SQAs) to Quinoxaline-Based SQAs─Evolution of a Redox-Active Cathode Material for Organic Polymer Batteries

From Squaric Acid Amides (SQAs) to Quinoxaline-Based SQAs─Evolution of a Redox-Active Cathode Material for Organic Polymer Batteries

QSPR Modeling of the Refractive Index for Diverse Polymers Using 2D Descriptors

Quantitative relationships between intermolecular interaction and damping parameters of irganox‐1035/NBR hybrids: A combination of experiments, molecular dynamics simulations, and linear regression analyses

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