Prediction of Mechanical Properties of Polymers with Various Force Fields

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

doi:10.2514/6.2005-1850

Cited by 19 publications

(18 citation statements)

References 42 publications

(51 reference statements)

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“…This procedure is applied to the initial loading stage of all the presliding experiments (n ¼ 112), and the Young's modulus is found to range from 1.6 to 2.9 GPa, with a mean of 2.4 GPa. The Young's moduli range we identify agrees reasonably well with the values reported in the literature [36][37][38]. The analytical predictions of Eq.…”

Section: Identification Of Elastic Propertiessupporting

confidence: 88%

Experimental Investigation of Energy Dissipation in Presliding Spherical Contacts Under Varying Normal and Tangential Loads

Usta

Shinde

Eriten

2017

Journal of Tribology

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Interfacial damping in assembled structures is difficult to predict and control since it depends on numerous system parameters such as elastic mismatch, roughness, contact geometry, and loading profiles. Most recently, phase difference between normal and tangential force oscillations has been shown to have a significant effect on interfacial damping. In this study, we conduct microscale (asperity-scale) experiments to investigate the influence of magnitude and phase difference of normal and tangential force oscillations on the energy dissipation in presliding spherical contacts. Our results show that energy dissipation increases with increasing normal preload fluctuations and phase difference. This increase is more prominent for higher tangential force fluctuations, thanks to larger frictional slip along the contact interface. We also show that the energy dissipation and tangential fluctuations are related through a power law. The power exponents we identify from the experiments reveal that contacts deliver a nonlinear damping for all normal preload fluctuation amplitudes and phase differences investigated. This is in line with the damping uncertainties and nonlinearities observed in structural dynamics community.

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Section: Identification Of Elastic Propertiessupporting

confidence: 88%

Experimental Investigation of Energy Dissipation in Presliding Spherical Contacts Under Varying Normal and Tangential Loads

Usta

Shinde

Eriten

2017

Journal of Tribology

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“…Modeling techniques spanning over multiple length scales must be used to establish these structure-property relationships. At the atomistic length scale, molecular dynamics (MD) has shown to be powerful technique for predicting the equilibrated molecular structures of polymerbased materials for a given thermodynamic state [16,66,67,70,128,159,[165][166][167][168].…”

Section: Introductionmentioning

confidence: 99%

Multiscale Constitutive Modeling of Polymer Materials

Valavala

Odegard

2007

Volume 1: Advances in Aerospace Technology

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A nonlinear multiscale constitutive modeling framework is used to predict the elastic modulus of a glassy polymer. A set of seven molecular models with different molecular configurations is utilized to study the effect of the minimized potential energy level on the predicted elastic moduli. It is found that the average modulus from the seven models considered in the current study is seen to be in reasonable agreement with the experimentally observed value, given the statistical uncertainly in the data.

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“…9, that the surface of SWCNT after pullout was very smooth with no polymer attached to it indicating no interfacial bonding. Therefore, the only interaction between the SWCNT and Epon system expected is may be due to the weak Van der Waals forces considered by other researchers [22][23][24][26][27][28] However, in Epon/COOH-SWCNT system, when higher pull-out force were applied, no separation was observed at the interface between SWCNT and polymer. Instead, the friction/ shearing was initiated in the polymer molecules, and lead to complete breakage of polymer chain bonds, while a strong interphase was found between between the Epon/ COOH-SWCNT evident from Fig.…”

Section: Interfacial Propertiesmentioning

confidence: 91%

“…Although to the best of our knowledge, a considerable MD simulation study is done to understand the interfacial bonding between the CNT and polymer matrix, many of these investigations were performed by considering the weak Van der Waals interactions and by considering the uncured/cured polymer models. Thus, a huge variation in interfacial strength of CNT RPCs is reported in these studies [1,[22][23][24][25][26][27][28]. The variation in interfacial strength may be acceptable due to the fact that the simulations were performed on various polymers and with different model set-up.…”

Section: Introductionmentioning

confidence: 93%

“…It is recognized that atomic simulations based on high-fidelity forcefields models can provide a better understanding of interfacial bonding and load transfer mechanism between the CNTs and the polymer matrix [20,21]. Currently, Molecular dynamics (MD) simulation technique has been widely used for studying these properties due to its accuracy, flexibility, and various force fields [1,[22][23][24][25]. Liao and Li [26] evaluated the interface of a CNT reinforced polystyrene composites.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Crosslinking and interfacial behavior of carboxylic functionalized carbon nanotube Epon nanocomposites: a molecular dynamic simulation approach

et al. 2019

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We implemented molecular dynamics simulations to study the effect of single-walled carbon nanotube (SWCNT) and carboxylic (-COOH) functionalized SWCNT on the crosslinking and interfacial behavior of Epon 862 nanocomposite. Results showed that the introduction of control SWCNT in the Epon system reduced the crosslinking by 8-12% in comparison to control system (without CNT). The molecules of Epon 862 and Epikure-W changed their conformation and aligned themselves in the direction parallel to the surface wrapping the nanotubes. Also, no interfacial bonding was found between the polymer and SWCNT. However, the introduction of the-COOH functional groups on the surface of SWCNT lead to increase in crosslinking and resulted in a strong bond formation between the polymer and nanotube interphase. A significant increase in energy was found in Epon/COOH-SWCNT systems that lead to an increase of 33% in interfacial strength in comparison to Epon/SWCNT counterpart. The pullout simulations of Epon/SWCNT samples showed separation at the interphase with no polymer atoms attached to CNT. In contrast, bond stretching and breakage were observed in the polymer chain, whereas, a strong interphase was observed in Epon/COOH-SWCNT samples. This study reveals the nanolevel interactions between the nanotubes and polymers which otherwise not possible through experimental techniques, and lead to cognize that the functionalization of SWCNT with-COOH groups can establish a strong network with the epoxy chain and significantly enhance the interfacial properties particularly for applications where the interphase is critical.

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Prediction of Mechanical Properties of Polymers with Various Force Fields

Cited by 19 publications

References 42 publications

Experimental Investigation of Energy Dissipation in Presliding Spherical Contacts Under Varying Normal and Tangential Loads

Experimental Investigation of Energy Dissipation in Presliding Spherical Contacts Under Varying Normal and Tangential Loads

Multiscale Constitutive Modeling of Polymer Materials

Crosslinking and interfacial behavior of carboxylic functionalized carbon nanotube Epon nanocomposites: a molecular dynamic simulation approach

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