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Agustín Chiminelli
Aragon Institute of Technology ITAINNOVA, 50018 Zaragoza, Spain

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Journal article
Published: 29 June 2021 in Nanomaterials
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Interfacial characteristics of polymer nanocomposites represent a crucial aspect to understand their global properties and to evaluate the interaction between nanofillers and matrix. In this work we used a molecular dynamics (MD) approach to characterize the interfacial region at the atomistic scale of graphene-based polymer nanocomposites. Three different polymer matrixes were considered, polylactic acid (PLA), polypropylene (PP) and epoxy resin (EPO), which were reinforced with three types of graphene fillers: pristine graphene (G), graphene oxide (GO) and reduced graphene oxide (rGO). In particular, the compatibility of the nanofillers in polymer matrixes were evaluated in terms of the interaction energy, while the interfacial thermal resistance (Kapitza resistance) between matrices and fillers was calculated with a nonequilibrium molecular dynamics (NEMD) method. Results showed that the oxidation degree plays an important role on the studied properties of the interfacial region. In particular, it was observed that the Kapitza resistance is decreased in the oxidized graphene (GO and rGO), while interaction energy depended on the polarity of the polymer matrix molecules and the contribution of the Coulombic component.

ACS Style

Francesco Bellussi; Carlos Sáenz Ezquerro; Manuel Laspalas; Agustín Chiminelli. Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach. Nanomaterials 2021, 11, 1709 .

AMA Style

Francesco Bellussi, Carlos Sáenz Ezquerro, Manuel Laspalas, Agustín Chiminelli. Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach. Nanomaterials. 2021; 11 (7):1709.

Chicago/Turabian Style

Francesco Bellussi; Carlos Sáenz Ezquerro; Manuel Laspalas; Agustín Chiminelli. 2021. "Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach." Nanomaterials 11, no. 7: 1709.

Discussion
Published: 22 August 2019 in Journal of Composites Science
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Structural materials, typically based on metal, have been gradually substituted by high-performance composites based on carbon fibers, embedded in a polymer matrix, due to their potential to provide lighter, stronger, and more durable solutions. In the last decades, the composites industry has witnessed a sustained growth, especially due to diffusion of these materials in key markets, such as the construction, wind energy, aeronautics, and automobile sectors. Carbon fibers are, by far, the most widely used fiber in high-performance applications. This important technology has huge potential for the future and it is expected to have a significant impact in the manufacturing industry within Europe and, therefore, coordination and strategic roadmapping actions are required. To lead a further drive to develop the potential of composites into new sectors, it is important to establish strategic roadmapping actions, including the development of business and cost models, supply chains implementation, and development, suitability for high volume markets and addressing technology management. Europe already has a vibrant and competitive composites industry that is supported by several research centers, but for its positioning in a forefront position in this technology, further challenges are still required to be addressed.

ACS Style

Elias P. Koumoulos; Aikaterini-Flora Trompeta; Raquel-Miriam Santos; Marta Martins; Cláudio Monterio Dos Santos; Vanessa Iglesias; Robert Böhm; Guan Gong; Agustin Chiminelli; Ignaas Verpoest; Paul Kiekens; Costas A. Charitidis. Research and Development in Carbon Fibers and Advanced High-Performance Composites Supply Chain in Europe: A Roadmap for Challenges and the Industrial Uptake. Journal of Composites Science 2019, 3, 86 .

AMA Style

Elias P. Koumoulos, Aikaterini-Flora Trompeta, Raquel-Miriam Santos, Marta Martins, Cláudio Monterio Dos Santos, Vanessa Iglesias, Robert Böhm, Guan Gong, Agustin Chiminelli, Ignaas Verpoest, Paul Kiekens, Costas A. Charitidis. Research and Development in Carbon Fibers and Advanced High-Performance Composites Supply Chain in Europe: A Roadmap for Challenges and the Industrial Uptake. Journal of Composites Science. 2019; 3 (3):86.

Chicago/Turabian Style

Elias P. Koumoulos; Aikaterini-Flora Trompeta; Raquel-Miriam Santos; Marta Martins; Cláudio Monterio Dos Santos; Vanessa Iglesias; Robert Böhm; Guan Gong; Agustin Chiminelli; Ignaas Verpoest; Paul Kiekens; Costas A. Charitidis. 2019. "Research and Development in Carbon Fibers and Advanced High-Performance Composites Supply Chain in Europe: A Roadmap for Challenges and the Industrial Uptake." Journal of Composites Science 3, no. 3: 86.

Journal article
Published: 07 August 2018 in Fibers
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In polymer nanocomposites, the interface region between the matrix and the fillers has been identified as a key interaction region that strongly determines the properties of the final material. Determining its structure is crucial from several points of view, from modeling (i.e., properties prediction) to materials science (i.e., understanding properties/structure relationships). In the presented paper, a method for characterizing the interface region of polymer nanocomposites is described using molecular dynamics (MD) simulations. In particular, the structure of the polymer within the interface region together with its dimension in terms of thickness were analyzed through density profiles. Epoxy resin nanocomposites based on diglycidyl ether of bisphenol A (DGEBA) were studied using this approach, and the interface region with triple walled carbon nanotubes (TWCNT) and carbon fibers (CF) was characterized. The effect of carbon nanotube diameter, type of hardener, and effect of epoxy resin cross-linking degree on interface thickness were analyzed using MD models. From this analysis no general rule on the effect of these parameters on the interface thickness could be established, since in some cases overlapping effects between the analyzed parameters were observed, and each specific case needs to be analyzed independently in detail. Results show that the diameter has an impact on interface thickness, but this effect is affected by the cross-linking degree of the epoxy resin. The type of hardener also has a certain influence on the interface thickness.

ACS Style

Carlos Sáenz Ezquerro; Manuel Laspalas; Agustín Chiminelli; Francisco Serrano; Clara Valero. Interface Characterization of Epoxy Resin Nanocomposites: A Molecular Dynamics Approach. Fibers 2018, 6, 54 .

AMA Style

Carlos Sáenz Ezquerro, Manuel Laspalas, Agustín Chiminelli, Francisco Serrano, Clara Valero. Interface Characterization of Epoxy Resin Nanocomposites: A Molecular Dynamics Approach. Fibers. 2018; 6 (3):54.

Chicago/Turabian Style

Carlos Sáenz Ezquerro; Manuel Laspalas; Agustín Chiminelli; Francisco Serrano; Clara Valero. 2018. "Interface Characterization of Epoxy Resin Nanocomposites: A Molecular Dynamics Approach." Fibers 6, no. 3: 54.

Journal article
Published: 01 July 2016 in International Journal of Adhesion and Adhesives
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Toughened adhesives commonly present complex non-linear behaviours affecting the stress/strain distribution that develops in bonded joints under loads and, consequently, influencing their maximum load capacity. Although they can be related to different phenomena, these non-linearities are generally dominated by the plastic yield of the material. For detailed analysis of adhesive joints, these behaviours need to be adequately characterised through proper material models. In this sense, models that take into account the dependency of the yield surface and the plastic potential with the hydrostatic component of the stress tensor have been widely used with certain success in the last years. The definition of such models usually requires the execution of various experimental tests for the determination of the associated material parameters, constituting a significant cost/effort in terms of characterization. In order to minimize the amount of tests required, the present work is focused on the definition of a sequential/multiaxial test that can be carried out using a single sample giving enough information to completely determine the mentioned parameters. More concretely, the experimental procedure proposed involves torsion and tensile tests that are executed consecutively. The design of the test has been carried out using the finite element method as calculation tool and considering the exponent Drucker-Prager model. The verification of the experimental procedure proposed has been carried out for a toughened epoxy adhesive that has been characterized through conventional tensile and torsion tests in previous works.

ACS Style

A. Chiminelli; R. Breto; M.A. Jiménez; Francisco Javier Velasco; Juana Abenojar; Miguel Angel Martinez. Experimental method for the determination of material parameters of plasticity models for toughened adhesives. International Journal of Adhesion and Adhesives 2016, 68, 182 -187.

AMA Style

A. Chiminelli, R. Breto, M.A. Jiménez, Francisco Javier Velasco, Juana Abenojar, Miguel Angel Martinez. Experimental method for the determination of material parameters of plasticity models for toughened adhesives. International Journal of Adhesion and Adhesives. 2016; 68 ():182-187.

Chicago/Turabian Style

A. Chiminelli; R. Breto; M.A. Jiménez; Francisco Javier Velasco; Juana Abenojar; Miguel Angel Martinez. 2016. "Experimental method for the determination of material parameters of plasticity models for toughened adhesives." International Journal of Adhesion and Adhesives 68, no. : 182-187.

Journal article
Published: 01 July 2014 in International Journal of Adhesion and Adhesives
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ACS Style

Luca Bergamasco; Salvador Izquierdo; E. Duvivier; J.M. Royo; A. Chiminelli; M.A. Jiménez. Generalized analytical solution for compressive forces in adhesively-bonded-joint assembling. International Journal of Adhesion and Adhesives 2014, 52, 26 -30.

AMA Style

Luca Bergamasco, Salvador Izquierdo, E. Duvivier, J.M. Royo, A. Chiminelli, M.A. Jiménez. Generalized analytical solution for compressive forces in adhesively-bonded-joint assembling. International Journal of Adhesion and Adhesives. 2014; 52 ():26-30.

Chicago/Turabian Style

Luca Bergamasco; Salvador Izquierdo; E. Duvivier; J.M. Royo; A. Chiminelli; M.A. Jiménez. 2014. "Generalized analytical solution for compressive forces in adhesively-bonded-joint assembling." International Journal of Adhesion and Adhesives 52, no. : 26-30.

Journal article
Published: 01 June 2011 in International Journal of Adhesion and Adhesives
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Some toughened adhesives used for structural joints are characterised by non-linear behaviour prior to failure that may significantly influence the entire joint response. The determination of appropriate and accurate material models for use in analysis and design phases covering both nonlinearities and final material rupture constitutes one of the main challenges for the utilisation of adhesives and for offering designers the same confidence level as that offered by other joining techniques. The present research proposes the utilisation of both elasto-plastic and continuum damage models as a combination that can fully reproduce the mechanical response of toughened adhesives in finite element (FE) analysis. In this context, the Drucker–Prager exponential model has demonstrated to provide accurate fits with the nonlinearities of these materials, allowing the real plastic behaviour of the adhesives to be adjusted in the computational models with a high degree of correlation. On the other hand, a continuum damage model has been proposed to simulate the final material failure process introducing a displacement-based damage parameter into the constitutive equation of the damaged material. The definition of the parameters associated with the mentioned models has been carried out through the execution of an experimental programme combining traction and torsion tests, described in the present paper as part of the study developed. The research is finally completed with an experimental and FE analysis of a specific bonded joint that allows the operation of the material model to be checked in a real application.

ACS Style

J.A. García; A. Chiminelli; B. García; M. Lizaranzu; M.A. Jiménez. Characterization and material model definition of toughened adhesives for finite element analysis. International Journal of Adhesion and Adhesives 2011, 31, 182 -192.

AMA Style

J.A. García, A. Chiminelli, B. García, M. Lizaranzu, M.A. Jiménez. Characterization and material model definition of toughened adhesives for finite element analysis. International Journal of Adhesion and Adhesives. 2011; 31 (4):182-192.

Chicago/Turabian Style

J.A. García; A. Chiminelli; B. García; M. Lizaranzu; M.A. Jiménez. 2011. "Characterization and material model definition of toughened adhesives for finite element analysis." International Journal of Adhesion and Adhesives 31, no. 4: 182-192.