Role of Nonbond Interactions in the Glass Transition of Novolac-Type Phenolic Resin: A Molecular Dynamics Study

Bian, Cheng; Wang, Shujuan; Liu, Yuhong; Su, Kehe; Jing, Xinli

doi:10.1021/acs.iecr.6b02136

Cited by 21 publications

(12 citation statements)

References 77 publications

(121 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, T g has a moderate correlation with N HBs ( R 2 < 0.80; P < 0.05) [shown in Figure (b)]. This linear deviation is reasonable since many factors, such as the testing method, the crosslinking density of the hybrids, and other intermolecular interactions, could also affect T g .…”

Section: Resultsmentioning

confidence: 85%

See 1 more Smart Citation

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

View full text Add to dashboard Cite

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.

show abstract

Section: Resultsmentioning

confidence: 85%

“…In general, molecular simulation can be divided into molecular mechanics (MM), Monte Carlo (MC) methods, and molecular dynamics (MD) simulations . Mimicking real systems as much as possible, MD simulation is a powerful theoretical tool to understand the microstructure–property relationships . For example, Tanya et al .…”

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

View full text Add to dashboard Cite

show abstract

“…These exponents are close to 0.5, which is the scaling exponent for the characteristic polymer size in the case of sufficiently long chains, where the chains behave as random walks (RWs), as shown by Kamio et al 58 As is known, polymer chains with a scale factor higher than 0.6 can be classied as rigid chains, and the higher the scale factor, the more rigid the polymer chains. 55 All of those results indicated that the increasing DP could result in a more exible polymer chain.…”

Section: Molecular Simulationsmentioning

confidence: 98%

Synthesis of stable cationic waterborne polyurethane with a high solid content: insight from simulation to experiment

Liu

et al. 2017

RSC Adv.

View full text Add to dashboard Cite

Stable cationic waterborne polyurethanes (CWPUs) with a high solid content (HSC) were synthesized via the combination of cationic ionic and nonionic segments (polyoxyethylene alkyl amine, PAE). The process was based on an iterative strategy to design the cationic groups in soft segments and the chain terminal of polyurethanes (terminal ions) together with the determination of the optimal bimodal particle size distribution (PSD). The effects of the polymerization degree of poly(ethylene glycol) groups (PEG-g) in PAE and its interaction with the hydrophilic groups N-methyl diethanolamine (MDEA) in polyurethane were studied. It was found that the terminal ions resulted in a much finer dispersion, better dispersion stability, smaller particle size and lower viscosity. Moreover, the highest solid content (52.18%) of CWPU was obtained by the incorporation of PAE and a low terminal ions content of 2.5%, which had a bimodal particle size distribution. The increasing length of PEG-g was also found to enhance the thermal stability and render a better mechanical stability for the polyurethane films as the increasing PEG-g length may weaken the hydrogen bonding and reduce the extent of phase separation. The experimental results were further compared with molecular dynamic simulation results, which verified that the specific molecular structure of this WPU ensured its excellent properties. The static structure and dynamic properties obtained strongly supported the experimental observations reported on the morphology and thermal and mechanical properties of these polyurethanes.

show abstract

“…The temperature and pressure regulation depend on the Andersen and Berendsen method . The non‐bonded interaction and van der Waals interactions were determined by standard atom‐based simulation method .…”

Section: Methodsmentioning

confidence: 99%

Molecular Insights Into Chain Length Effects of Hindered Phenol on the Molecular Interactions and Damping Properties of Polymer‐Based Hybrid Materials

Zhou

et al. 2019

Polymer Engineering & Sci

View full text Add to dashboard Cite

For hindered phenol (HP)/polymer‐based hybrid damping materials, the unclear relationship between the structure of HP and the damping properties limits the application of such promising materials. Herein, three kinds of HPs with different chain lengths were synthesized to explore the mechanism. The structures of the HPs were confirmed by nuclear magnetic resonance spectrum, the Fourier Transform Infrared Spectroscopy (FT‐IR), and X‐ray Diffraction (XRD). For further prepared HP/polyurethane hybrids, FT‐IR and XRD were adopted to confirm the hydrogen bonding interactions and micromorphologies. Moreover, molecular dynamics simulation was used to characterize the effects of chain length variation on the inter‐ and intramolecular hydrogen bonds (HBs) and the chain packing of the hybrids in a quantitative manner. Subsequently, combined with the dynamic mechanical analysis, the relationship between the chain length variation and the damping properties was established. The results showed that with the increasing of chain length, the intramolecular HBs between HPs can be prevented, and the loose HP chain within tight polymer matrix can be achieved, which results in a maximum increase of loss factor. While the homogeneity of the chain packing increases with the chain length increasing, which results in a decrease of the temperature range of loss factor ≥ 0.3. POLYM. ENG. SCI., 60:446–454, 2020. © 2019 Society of Plastics Engineers

show abstract

Role of Nonbond Interactions in the Glass Transition of Novolac-Type Phenolic Resin: A Molecular Dynamics Study

Cited by 21 publications

References 77 publications

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

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

Synthesis of stable cationic waterborne polyurethane with a high solid content: insight from simulation to experiment

Molecular Insights Into Chain Length Effects of Hindered Phenol on the Molecular Interactions and Damping Properties of Polymer‐Based Hybrid Materials

Contact Info

Product

Resources

About