At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation

Baggott, Alex; Bass, Joanne R.; Hall, Stephen; Hamerton, Ian; Howlin, Brendan J.; Mooring, Lyndsey; Sparks, David

doi:10.1002/mats.201300141

Cited by 4 publications

(3 citation statements)

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“…Temperature ramped molecular dynamics simulation was also employed to probe the onset of thermal degradation (T d )the latter is a comparatively recent. 23 addition to our panoply of simulation techniques and has been employed with some success to examine the degradation behaviour of thermosetting polymers such as cyanate esters, 24 polybenzoxazines, 25 and epoxy resins. 26 TGA revealed that T d was found empirically to be relatively insensitive to incorporation of POSS at this level and this again borne out by the simulations, which indicates that there are no interactions taking place in the nanocomposites that are not accounted for in the model.…”

Section: Examination Of the Inuence Of Nanollers On The Thermal And...mentioning

confidence: 99%

Using POSS reagents to reduce hydrophobic character in polypropylene nanocomposites

2013

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Three POSS reagents (1,2-propanediolisobutyl POSS, glycidylisooctyl POSS, and triglycidylisobutyl POSS, all 5 wt%) are incorporated into a commercial isotactic polypropylene, PP. Infrared and Raman spectroscopy show that the blending has been successful as evidenced by the presence of Si-O-Si bands at 1098-1110 cm À1 , which are not present in the base polymer. The inclusion of 5 wt% of the various POSS reagents leads to a general increase in the loss modulus at the T g (e.g. the greatest increase being from ca. 125 MPa to ca. 150 MPa) from DMTA data, although the T g of the PP is slightly diminished by 4-8 K depending on the POSS used. The melting behaviour is also altered as the addition of POSS leads to a more diffuse and multimodal melting endotherm in the blends, although the melting temperature does increase slightly (7 K). TGA data confirm that the thermal and thermo-oxidative stability of PP is not adversely affected by the inclusion of the POSS reagents at this concentration. Tensile data show that the ultimate tensile strength (ca. 24.7 AE 0.1 MPa) remains the same, although the tensile modulus (ca. 1.24 AE 0.06 GPa) is reduced by up to 0.22 GPa and the maximum load does reduce by ca. 80-160 N. Contact angle measurements for the PP (99.72 AE 0.73) show that the inclusion of the POSS reagents at this level does reduce its hydrophobic character as the greatest depression in contact angle is effected by the inclusion of 5 wt% triglycidylisobutyl-POSS (85.77 AE 1.39). Molecular modelling and QSPR techniques are used to predict selected physical properties of the PP/POSS nanocomposites.

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Section: Examination Of the Inuence Of Nanollers On The Thermal And...mentioning

confidence: 99%

Using POSS reagents to reduce hydrophobic character in polypropylene nanocomposites

2013

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“…The polymers could be divided into three classes by their aging rates as fast, medium, and slow ones. Howlin et al have employed molecular dynamics to predict the onset of thermal aging for thermosetting polymers, and the results could be verified by thermogravimetric analysis . Narasimhan has investigated the heterogeneous erosion for biodegradable polymers at a molecular level .…”

Section: Other Strategies Of Lifecycle Analysis For Polymersmentioning

confidence: 99%

“…Howlin et al have employed molecular dynamics to predict the onset of thermal aging for thermosetting polymers, and the results could be verified by thermogravimetric analysis. 424 Narasimhan has investigated the heterogeneous erosion for biodegradable polymers at a molecular level. 425 Lendlein and co-workers have studied bond cleavage statistics by Monte Carlo simulations, as a derivation of the random chain cut mechanism.…”

Section: Simulation Strategies To Study Polymer Aging Evolutionmentioning

confidence: 99%

Characterization Techniques of Polymer Aging: From Beginning to End

Tian

Lin

et al. 2023

Chem. Rev.

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Polymers have been widely applied in various fields in the daily routines and the manufacturing. Despite the awareness of the aggressive and inevitable aging for the polymers, it still remains a challenge to choose an appropriate characterization strategy for evaluating the aging behaviors. The difficulties lie in the fact that the polymer features from the different aging stages require different characterization methods. In this review, we present an overview of the characterization strategies preferable for the initial, accelerated, and late stages during polymer aging. The optimum strategies have been discussed to characterize the generation of radicals, variation of functional groups, substantial chain scission, formation of low-molecular products, and deterioration in the polymers' macro-performances. In view of the advantages and the limitations of these characterization techniques, their utilization in a strategic approach is considered. In addition, we highlight the structure−property relationship for the aged polymers and provide available guidance for lifetime prediction. This review could allow the readers to be knowledgeable of the features for the polymers in the different aging stages and provide access to choose the optimum characterization techniques. We believe that this review will attract the communities dedicated to materials science and chemistry.

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Modern Developments Using Molecular Simulation to Predict the Physical and Mechanical Properties of Polybenzoxazines

Hamerton

Howlin

2017

Advanced and Emerging Polybenzoxazine Science and Technology

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At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation

Cited by 4 publications

References 14 publications

Using POSS reagents to reduce hydrophobic character in polypropylene nanocomposites

Using POSS reagents to reduce hydrophobic character in polypropylene nanocomposites

Characterization Techniques of Polymer Aging: From Beginning to End

Modern Developments Using Molecular Simulation to Predict the Physical and Mechanical Properties of Polybenzoxazines

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