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  • nano-technology

  • Authors: Chaoyi Chang; Andrew J. Medford;

    Elementary steps and intermediate species of linearly structured biomass compounds are studied. Specifically, possible intermediates and elementary reactions of 15 key biomass compounds and 33 small molecules are obtained from a recursive bond-breaking algorithm. These are used as inputs to the unsupervised Mol2Vec algorithm to generate vector representations of all intermediates and elementary reactions. The vector descriptors are used to identify sub-classes of elementary steps, and linear discriminant analysis is used to accurately identify the reaction type and reduce the dimension of the vectors. The resulting descriptors are applied to predict gas-phase reaction energies using linear regression with accuracies that exceed the commonly employed group additivity approach. They are also applied to quantitatively assess model compound similarity, and the results are consistent with chemical intuition. This workflow for creating vector representations of complex molecular systems requires no input from electronic structure calculations, and it is expected to be applicable to other similar systems where vector representations are needed.

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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Eric F. May; Matthew G. Hopkins; Gabriele Raabe; Catherine C. Sampson; +1 Authors

    Abstract The introduction of new refrigerants based on HFO compounds such as trans-1,3,3,3-tetrafluoropropene (R1234ze(E)) and 2,3,3,3-tetrafluoropropene (R1234yf) requires information on their dielectric properties to understand their interactions with electrically-live parts of thermal systems. Furthermore, the application of these HFOs as components in blends gives rise to the need for reliable approaches for predicting the dielectric properties of such mixtures. We report experimental data for the dielectric permittivity and polarization of the mixtures (0.50 R1234yf + 0.50 R1234ze(E)) and (0.89 R1234yf + 0.11 R1234ze(E)) over a temperature range from (250 to 366) K and pressure range from (0.6 to 10.0) MPa. The experimental data are used to test the applicability of a semi-theoretical correlation for the molar polarizability of the pure fluids, presented in our earlier work, combined with a mixing rule from the literature to estimate the dielectric properties of the mixtures. Additionally, we analyse the performance of a hybrid modelling approach for the dielectric permittivity, which is based on molecular simulation with a correction to account for the effect of each molecule’s electronic polarization. Two different approaches to calculating the correction term are investigated, either incorporating experimental molecular polarizability data or data from ab initio simulations. The comparison shows that the empirical mixing rule approach decreases in accuracy as mixing effects become increasingly pronounced, whereas the molecular simulations describe the mixtures as well as they do the pure fluids. However, the molecular simulations are limited by their under-prediction of the dielectric permittivity of R1234yf at liquid densities above 9.5 kmol∙m−3.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ The Journal of Chemi...arrow_drop_down
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    The Journal of Chemical Thermodynamics
    Article . 2020 . Peer-reviewed
    License: Elsevier TDM
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ The Journal of Chemi...arrow_drop_down
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      The Journal of Chemical Thermodynamics
      Article . 2020 . Peer-reviewed
      License: Elsevier TDM
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    Authors: D. Stachel; A. Olbertz; Ingrid Svoboda; Hartmut Fuess;

    0.30292(6) 0.50720(7) 0.30227(7) 0.0055(2) 0.0058(2) 0.0065(2) -0.0002(2) 0.0033(2) 0.0009(2) P(2) 8/ 0.48%3(6) 0.73852(7) 0.52371(7) 0.0059(2) 0.0053(2) 0.0067(2) -0.0001(2) 0.0039(2) -0.0003(2) 0(1) 8/ 0.4230(2) 0.3884(2) 0.3446(2) O.Ol 19(7) 0.0142(8) 0.0130(8) 0.0065(6) 0.0086(6) 0.0062(6) 0(2) 8/ 0.3560(2) 0.6414(2) 0.4348(2) 0.0088(7) 0.0142(8) 0.0134(8) -0.0054(6) 0.0068(6) -0.0060(6) 0(3) 8/ 0.2660(2) 0.5770(2) 0.1502(2) 0.0132(8) 0.0113(7) 0.0102(7) 0.0006(6) 0.0052(6) 0.0042(6) 0(4) 8/ 0.1998(2) 0.4159(2) 0.3228(2) 0.0068(7) 0.0083(7) 0.0113(7) -0.0014(5) 0.0047(6) 0.0017(6) 0(5) 8/ 0.0487(2) 0.2578(2) 0.4169(2) 0.0079(7) 0.0098(7) 0.0088(7) -0.0001(5) 0.0053(6) 0.0012(5) 0(6) 8/ 0.0352(2) 0.6183(2) 0.4064(2) 0.0151(8) 0.0085(7) 0.0136(8) 0.0007(6) 0.0080(7) -0.0035(6)

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Zeitschrift für Kris...arrow_drop_down
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  • image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Authors: Dan Mihai Constantinescu; Calin Dumitru Coman;

    This paper presents the effects of torque preload on the damage initiation and growth in the CFRP (Carbon Fiber Reinforced Polymer) composite laminated adherent of the single-lap, single-bolt, hybrid metal-composite joints. A detailed 3D finite element model incorporating geometric, material and friction-based contact full nonlinearities is developed to numerically investigate the preload effects on the progressive damage analysis (PDA) of the orthotropic material model. The PDA material model integrates the nonlinear shear response, Hashin-tape failure criteria and strain-based continuum elastic properties degradation laws being developed using the UMAT user subroutine in Nastran commercial software. In order to validate the preload effects on the failure modes of the joints with hexagonal head bolts, experiments were conducted using the SHM (Structural Health Monitoring) technique. The results showed that the adherent torque level is an important parameter in the design process of an adequate bolted joint and its effects on damage initiation and failure modes were quite accurately predicted by the PDA material model, which proved to be computational efficient and can predict failure propagation and damage mechanism in hybrid metal-composite bolted joints.

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Materials Science Fo...arrow_drop_down
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Materials Science Forum
    Article . 2019 . Peer-reviewed
    License: Trans Tech Publications Copyright and Content Usage Policy
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      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Materials Science Fo...arrow_drop_down
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      Materials Science Forum
      Article . 2019 . Peer-reviewed
      License: Trans Tech Publications Copyright and Content Usage Policy
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  • image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Authors: Leena Palmu; Pertti Kokkonen; Lauri H. J. Lajunen;

    Abstract The conditions of thermal decomposition of aluminium(III), cobalt(II), manganese(II) and nickel(II) 8-hydroxyquinoline complexes have been studied by TG-DSC analysis. The thermal decomposition of these complexes has two stages: dehydration and loss of 8-hydroxyquinoline. The final solid product is an oxide.

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Thermochimica Actaarrow_drop_down
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    Thermochimica Acta
    Article . 1987 . Peer-reviewed
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      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Thermochimica Actaarrow_drop_down
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      Thermochimica Acta
      Article . 1987 . Peer-reviewed
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    Authors: José A. Pardo; Eric Langenberg; Eric Langenberg; Luis Torrejón; +8 Authors

    Ferroelectricity was recently reported in thin films with several compositions in the HfO2-ZrO2 system with orthorhombic crystal structure. In the present paper we study the growth by pulsed laser deposition and the structural characterization of strained epitaxial Hf0.5 Zr0.5 O2 films on (001)-oriented yttria-stabilized zirconia (YSZ) substrates. We have determined the conditions for the coherent growth and correlated the deposition parameters with the films structure and microstructure studied through a combination of x-ray diffraction, electron backscatter diffraction, and scanning transmission electron microscopy. In the range of experimental parameters explored, all the films show monoclinic structure with distorted lattice parameters relative to bulk.

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    Physical Review Materials
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    License: CC BY
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    Physical Review Materials
    Article . 2018 . Peer-reviewed
    License: APS Licenses for Journal Article Re-use
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      Physical Review Materials
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      Physical Review Materials
      Article . 2018 . Peer-reviewed
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    Authors: Pengfei Sun; Kai Chen; Hua Zhang; Wei Huang; +5 Authors

    Fluorescence imaging (FI) in the second near-infrared optical window (NIR-II, 1000-1700 nm) has received increasing focus due to its capacity of high spatiotemporal resolution, rapid real-time imaging, and deep penetration depth. In addition, D-A-D-based organic small molecules have also attracted wide attention due to their designed chemical structure and rapid renal metabolism. However, most of the fluorescent cores were based on benzobisthiadiazole (BBTD) and 6,7-diphenyl-[1,2,5]thiadiazolo[3,4-

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao ACS Applied Bio Mate...arrow_drop_down
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    ACS Applied Bio Materials
    Article . 2021 . Peer-reviewed
    License: STM Policy #29
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      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao ACS Applied Bio Mate...arrow_drop_down
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      ACS Applied Bio Materials
      Article . 2021 . Peer-reviewed
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  • image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao

    AbstractAn analysis of experimental microhardness data shows that the microhardness of the AIIBIVC compounds can be described by a simple scaling law which depends only on the unit cell volume and the melting temperature. On the basis of this result a simple bulk modulus — microhardness relationship is proposed and used to estimate the bulk moduli of the compounds. The results are compared with existing literature data.

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Kristall und Technikarrow_drop_down
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Kristall und Technik
    Article . 1988 . Peer-reviewed
    License: Wiley Online Library User Agreement
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    https://doi.org/10.1515/978311...
    Part of book or chapter of book . 1988 . Peer-reviewed
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      Kristall und Technik
      Article . 1988 . Peer-reviewed
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    Authors: Lynne S. Taylor; Lisa J. Mauer; Belinda Christina;

    The effects of different polymer types on inhibiting the crystallization of ascorbic acid (VitC) from amorphous solid dispersions at various temperatures and relative humidities (RHs) were studied. Polymer properties (ability to form hydrogen bonds with VitC, hygroscopicity, and glass transition temperature (T

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    Food Research International
    Article . 2015 . Peer-reviewed
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      Food Research International
      Article . 2015 . Peer-reviewed
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    Authors: Magdi F Morks; Saden H Zahiri; Xiao-Bo Chen; Stefan Gulizia; +2 Authors

    AbstractDiffusion of oxygen and nitrogen in the cold sprayed commercially pure Ti (CS CP Ti) deposits profoundly impacts their mechanical properties. One plausible approach to additively manufacture a malleable (wrought) and high-density Ti is optimizing CS deposition parameters considering a reduction in porosity for the following heat treatment. Herein, we examined porosity, bulk density, and hardness characteristics of CS CP Ti deposits produced at varying processing gas temperatures (700, 800, and 900°C), which significantly influences the interactions of CP Ti with oxygen and nitrogen. Post-processing heat treatments at 800, 900, and 1000°C were performed in a high vacuum furnace, respectively, which diminished splat boundaries and submicron pores with increasing grain size. SEM images revealed that CS CP Ti had a dense microstructure with low porosity. According to LECO research, low spraying temperatures (i.e. 700°C) maintained oxygen and nitrogen levels in the CS CP Ti deposits at the same level as the stock powders. The bulk density of CS CP Ti produced at 900 °C matched that of wrought CP Ti metal. In addition, to improve the mechanical properties of CS CP Ti deposits, we looked at the link between CS conditions and heat treatment.

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    Journal of Materials Engineering and Performance
    Article . 2022 . Peer-reviewed
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      Journal of Materials Engineering and Performance
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  • Authors: Chaoyi Chang; Andrew J. Medford;

    Elementary steps and intermediate species of linearly structured biomass compounds are studied. Specifically, possible intermediates and elementary reactions of 15 key biomass compounds and 33 small molecules are obtained from a recursive bond-breaking algorithm. These are used as inputs to the unsupervised Mol2Vec algorithm to generate vector representations of all intermediates and elementary reactions. The vector descriptors are used to identify sub-classes of elementary steps, and linear discriminant analysis is used to accurately identify the reaction type and reduce the dimension of the vectors. The resulting descriptors are applied to predict gas-phase reaction energies using linear regression with accuracies that exceed the commonly employed group additivity approach. They are also applied to quantitatively assess model compound similarity, and the results are consistent with chemical intuition. This workflow for creating vector representations of complex molecular systems requires no input from electronic structure calculations, and it is expected to be applicable to other similar systems where vector representations are needed.

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    Authors: Eric F. May; Matthew G. Hopkins; Gabriele Raabe; Catherine C. Sampson; +1 Authors

    Abstract The introduction of new refrigerants based on HFO compounds such as trans-1,3,3,3-tetrafluoropropene (R1234ze(E)) and 2,3,3,3-tetrafluoropropene (R1234yf) requires information on their dielectric properties to understand their interactions with electrically-live parts of thermal systems. Furthermore, the application of these HFOs as components in blends gives rise to the need for reliable approaches for predicting the dielectric properties of such mixtures. We report experimental data for the dielectric permittivity and polarization of the mixtures (0.50 R1234yf + 0.50 R1234ze(E)) and (0.89 R1234yf + 0.11 R1234ze(E)) over a temperature range from (250 to 366) K and pressure range from (0.6 to 10.0) MPa. The experimental data are used to test the applicability of a semi-theoretical correlation for the molar polarizability of the pure fluids, presented in our earlier work, combined with a mixing rule from the literature to estimate the dielectric properties of the mixtures. Additionally, we analyse the performance of a hybrid modelling approach for the dielectric permittivity, which is based on molecular simulation with a correction to account for the effect of each molecule’s electronic polarization. Two different approaches to calculating the correction term are investigated, either incorporating experimental molecular polarizability data or data from ab initio simulations. The comparison shows that the empirical mixing rule approach decreases in accuracy as mixing effects become increasingly pronounced, whereas the molecular simulations describe the mixtures as well as they do the pure fluids. However, the molecular simulations are limited by their under-prediction of the dielectric permittivity of R1234yf at liquid densities above 9.5 kmol∙m−3.

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    The Journal of Chemical Thermodynamics
    Article . 2020 . Peer-reviewed
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      The Journal of Chemical Thermodynamics
      Article . 2020 . Peer-reviewed
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    Authors: D. Stachel; A. Olbertz; Ingrid Svoboda; Hartmut Fuess;

    0.30292(6) 0.50720(7) 0.30227(7) 0.0055(2) 0.0058(2) 0.0065(2) -0.0002(2) 0.0033(2) 0.0009(2) P(2) 8/ 0.48%3(6) 0.73852(7) 0.52371(7) 0.0059(2) 0.0053(2) 0.0067(2) -0.0001(2) 0.0039(2) -0.0003(2) 0(1) 8/ 0.4230(2) 0.3884(2) 0.3446(2) O.Ol 19(7) 0.0142(8) 0.0130(8) 0.0065(6) 0.0086(6) 0.0062(6) 0(2) 8/ 0.3560(2) 0.6414(2) 0.4348(2) 0.0088(7) 0.0142(8) 0.0134(8) -0.0054(6) 0.0068(6) -0.0060(6) 0(3) 8/ 0.2660(2) 0.5770(2) 0.1502(2) 0.0132(8) 0.0113(7) 0.0102(7) 0.0006(6) 0.0052(6) 0.0042(6) 0(4) 8/ 0.1998(2) 0.4159(2) 0.3228(2) 0.0068(7) 0.0083(7) 0.0113(7) -0.0014(5) 0.0047(6) 0.0017(6) 0(5) 8/ 0.0487(2) 0.2578(2) 0.4169(2) 0.0079(7) 0.0098(7) 0.0088(7) -0.0001(5) 0.0053(6) 0.0012(5) 0(6) 8/ 0.0352(2) 0.6183(2) 0.4064(2) 0.0151(8) 0.0085(7) 0.0136(8) 0.0007(6) 0.0080(7) -0.0035(6)

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  • image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Authors: Dan Mihai Constantinescu; Calin Dumitru Coman;

    This paper presents the effects of torque preload on the damage initiation and growth in the CFRP (Carbon Fiber Reinforced Polymer) composite laminated adherent of the single-lap, single-bolt, hybrid metal-composite joints. A detailed 3D finite element model incorporating geometric, material and friction-based contact full nonlinearities is developed to numerically investigate the preload effects on the progressive damage analysis (PDA) of the orthotropic material model. The PDA material model integrates the nonlinear shear response, Hashin-tape failure criteria and strain-based continuum elastic properties degradation laws being developed using the UMAT user subroutine in Nastran commercial software. In order to validate the preload effects on the failure modes of the joints with hexagonal head bolts, experiments were conducted using the SHM (Structural Health Monitoring) technique. The results showed that the adherent torque level is an important parameter in the design process of an adequate bolted joint and its effects on damage initiation and failure modes were quite accurately predicted by the PDA material model, which proved to be computational efficient and can predict failure propagation and damage mechanism in hybrid metal-composite bolted joints.

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    Materials Science Forum
    Article . 2019 . Peer-reviewed
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