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This position paper summarizes the ideas of the three Horizon 2020 projects VIPCOAT, MUSICODE andOpenModel, running under call DT-NMBP-11-2020, on how to extend the concept of Open Innovation under the Horizon Europe framework program into Open Innovation Frameworks, compliant with the European Open Science Cloud initiatives and the European headline ambitions published by the European Commission.

Aqueous processes yielding hybrid or composite materials are widespread in natural environments and their control is fundamental for a multiplicity of living organisms. Their design and in vitro engineering require knowledge about the spatiotemporal evolution of the interactions between the involved liquid and solid phases and, especially, the interphases governing the development of adhesion during solidification. The present study illustrates the effects of distinct proteins on the precipitation of sodium chloride encompassing the size, shape and distribution of halite crystals formed during the drying of droplets containing equally concentrated saline protein solutions. The precipitates obtained from aqueous sodium chloride formulations buffered with tris(hydroxymethyl)aminomethane (Tris) contained either bovine serum albumin (BSA), fibrinogen or collagen and were characterized with respect to their structure and composition using optical and electron microscopy as well as x-ray analysis. The acquired findings highlight that depending on the protein type present during droplet drying the halite deposits predominantly exhibit cubic or polycrystalline dendritic structures. Based on the phenomenological findings, it is suggested that the formation of the interphase between the growing salt phase and the highly viscous saline aqueous jelly phase containing protein governs not only the material transport in the liquid but also the material exchange between the solid and liquid phases.

This open access book discusses advances in semantic interoperability for materials modelling, aiming at integrating data obtained from different methods and sources into common frameworks, and facilitating the development of platforms where simulation services in computational molecular engineering can be provided as well as coupled and linked to each other in a standardized and reliable way. The Virtual Materials Marketplace (VIMMP), which is open to all service providers and clients, provides a framework for offering and accessing such services, assisting the uptake of novel modelling and simulation approaches by SMEs, consultants, and industrial R&D end users. Semantic assets presented include the EngMeta metadata schema for research data infrastructures in simulation-based engineering and the collection of ontologies from VIMMP, including the ontology for simulation, modelling, and optimization (OSMO) and the VIMMP software ontology (VISO).

To enable semantic interoperability with external services and platforms, the Virtual Materials Marketplace (VIMMP) project has developed a system of marketplace-level domain ontologies, supporting the ingest and retrieval of data and metadata at the VIMMP marketplace front end; these ontologies are expressed in OWL2 using TTL notation [1]. Internally, VIMMP uses the marketplace-level domain ontologies as a part of its approach to data management, underlying the interactions with users. This chapter and the subsequent two chapters present ontologies from the VIMMP project and their relation to other work, including other ontologies.

The first chapter highlights the relevance of both adhesive bonding technology and in-process quality assessment for mastering twenty-first-century challenges in joining functional and lightweight materials like carbon fibre reinforced polymers. The ongoing developments of the relevant technological and regulatory procedures and frameworks are hereby outlined, following trends for data-driven innovation and standardisation. Advances from monitoring process variables towards the in-depth and objective Extended Non-destructive Testing (ENDT) of material-related features are presented, based on methodological and technological innovation and insights from recent European joint research projects like Horizon 2020s ComBoNDT—“Quality assurance concepts for adhesive bonding of aircraft composite structures by advanced NDT”. Introducing ten heuristic principles for quality assessment in bonding processes, a concept is demonstrated for establishing empirically consolidated sets of quantitative material and process-specific correlations between design-relevant joint features and quality data measured during the manufacture or repair of adhesive joints using ENDT. Each correlation is obtained by systematically introducing disturbances of relevant process features identified by experts and is levelled once by linking findings from standardised mechanical tests with ENDT results obtained for joints that have intentionally been manufactured or repaired in an off-specification way. Subsequent chapters will demonstrate the suitability of the broadly applicable process.

Digitalization is one of the driving forces of technological and social progress today. In the engineering sciences, in combination with a great variety of quantitatively reliable modelling and simulation approaches, it supports the development known as industry 4.0 by contributing to virtual manufacturing through cyber-physical systems. This is the main topic of this book, where the focus will be on the interoperability aspects of findable, accessible, interoperable, and reusable (FAIR) data management, and the practical implementation on digital platforms and data infrastructures for materials modelling.

In this Chapter we discuss the role of ontologies for simulations, in the context of materials modelling in general and of molecular particle-based methods in particular. After a brief overview of the literature and possible applications, we present the VIMMP ontologies that allow to describe software capabilities and to further specify the various algorithms via the involved variables: the VImmp Ontology of Software (VISO) and the Vimmp Ontology of Variables (VOV).

This chapter introduces metadata models as a semantic technology for knowledge representation to describe selected aspects of a research asset. The process of building a hierarchical metadata model is reenacted in this chapter and highlighted by the example of EngMeta. Moreover, an overview on data infrastructures is given, the general architecture and functions are disscussed, and multiple examples of data infrastructures in materials modelling are given.

This chapter addresses issues related to the practical use of the metadata standards, including syntactic interoperability and concrete scenarios from molecular modelling and simulation. It discusses challenges that arise from semantic heterogeneity, wherever multiple interoperability standards are concurrently employed for identical or overlapping domains of knowledge, or where domain ontologies need to be matched to top-level ontologies such as the European Materials and Modelling Ontology (EMMO).

In this chapter, we outline some perspectives on embracing the datasets gathered using Extended Non-destructive Testing (ENDT) during manufacturing or repair process steps within the life cycle of bonded products. Ensuring that the ENDT data and metadata are FAIR, i.e. findable, accessible, interoperable and re-usable, will support the relevant stakeholders in exploiting the contained material-related information far beyond a stop/go decision, while a shorter time-to-information will facilitate a prompter time-to-decision in process and product management. Exploiting the value of ENDT (meta)data will contribute to increased performance by integrating all defined, measured, analyzed and controlled aspects of material transformation across process and company boundaries. This will facilitate the optimization of manufacturing and repair operations, boosting their energy efficiency and productivity. In this regard, some aspects that are currently driving activities in the field of pre-process, in-process and post-process quality assessment will be addressed in the following. Furthermore, some requirements will be contemplated for harmonized and conjoint data transfer ranging from a bonded product’s beginning-of-life through its end-of-life, the customization of stand-alone or linked ENDT tools, and the implementation of sensor arrays and networks in joints, devices and structural parts to gather material-related data during a product’s middle-of-life application phase, thereby fostering structural health monitoring (SHM).

This chapter highlights two advances towards a higher maturity of versatile extended non-destructive testing (ENDT) procedures. Full-scale demonstration tests are presented in realistic user application cases that involve typical production or repair scenarios. Subsequently, the investigations used to assess the probability of detection (POD) are detailed for the respective ENDT processes and application-relevant scenarios in a realistic environment. Although some results indicated that some additional in-depth investigations would be even more enlightening, these demonstrations still clearly showed that developments and progress described in the previous chapters have enabled some of the technologies to achieve a maturity that is sufficient to proceed towards industrial implementation. Some ENDT techniques revealed the presence of contaminants on real structural parts with unknown contaminant amounts. For the first time, POD results obtained for ENDT investigations are presented. Some ENDT procedures permitted POD results to be obtained for several scenarios, while others showed technologically relevant POD only for certain scenarios. For two ENDT techniques, determining the POD helped to enhance the respective testing and evaluation procedures. In most of the cases, it was possible to estimate a preliminary quantification of POD by giving the POD90/95. For some techniques, this value was below the lowest contamination degree.

The Virtual Materials Marketplace (VIMMP) project, which develops an open platform for providing and accessing services related to materials modelling, is presented with a focus on its ontology development and data technology aspects. Within VIMMP, a system of marketplace-level ontologies is developed to characterize services, models, and interactions between users; the European Materials and Modelling Ontology (EMMO) is employed as a top-level ontology. The ontologies are used to annotate data that are stored in the ZONTAL Space component of VIMMP and to support the ingest and retrieval of data and metadata at the VIMMP marketplace frontend., The Virtual Materials Marketplace (VIMMP) project is funded from the European Union's Horizon 2020 research and innovation programme under grant agreement no. 760907

The current work aims at evaluating a proposed method based on a computational tool developed using Object-Oriented Programming to identify the status of micro-structured surfaces. In this case, these are micro-structured coatings with riblet microstructure developed by Fraunhofer Institute–IFAM, by building a graphical reproduction of the analyzed surface and calculating an expected laser reflection intensity acquired by a laser sensor device, the proposed method is assessed by using the simplest case: a flat surface, and an optimal case: an intact riblet surface. The results corroborate the calculations to be applied to further steps from more complex cases of degradation and to diverse riblets geometries. Based on Huygens-Fresnel and Fraunhofer diffraction theories, the calculations developed and demonstrated in this paper improved the nondestructive tests to support the status identification of the micro structured coatings, e.g. riblet structures based on shark skin used in shipping and aerospace industries. This work is assured required quality of the riblet coating identifying the number of structures and expected geometry using implemented calculations to foresee the laser reflection intensity acquired by a laser sensor device with 3 detectors, for instance, a riblet structure could be graphically reproduced, analyzed and completely identified based on the application of the theoretical optics applied on this work.

We present a versatile and highly substrate-independent approach for preparing multisandwich layers based on thermally reduced Graphene Oxide (rGO) which gets strongly attached by bio-interfactants using a layer-by-layer (LBL) aqueous dipping and rinsing process. The process allows for the deposition of homogeneous ultra-thin films (∼5.5 nm) in distinct surface topographies, thicknesses and compositions by varying the bio-interfactant layer(s). The layers formed on quartz or other semi conductive material are electrically conductive, flexible, and transparent. The here-developed approach could be applied for the fabrication of wearables, sensors, and antistatic transparent films.

Composite materials are commonly used in many branches of industry. One of the effective methods to join CFRP parts is the adhesive bonding. There is a search of effective methods for quality assurance of bonded parts. There is a need for pre- and post-bond inspection to ensure proper bonding and verify its quality. Research reported here focuses on post-bond inspection of bonded CFRP parts. In this paper we report investigations of samples that were modified with contamination that can be encountered during the manufacturing process of the CFRP parts. The contaminations were introduced before adhesive bonding, and the effect of the contamination on the quality bond is studied. First of the investigated cases was release agent contamination prepared by dip-coating of clean CFRP plates. The release agent is used during the production of composite elements and can contaminate the surface to be bonded. The second case was the moisture contamination. It was obtained by conditioning of the samples in humid conditions. Moisture contamination can be gained from water-coupled ultrasonics or during transportation of unprotected parts. The third type of contamination had more local character. It simulated fingerprints. Artificial sweat was used. The fingerprint contamination can be caused by improper handling of the parts. Apart from single contamination, also mixed contamination cases were studied, as well as curved samples. The samples were studied in non-destructive approach. It was shown that for some of the cases the detection is possible.

Composite materials are commonly used in many branches of industry. One of the effective methods to join CFRP parts is to use adhesives. There is a search of effective methods for quality assurance of bonded parts. There is a need for pre- and post-bond inspection to ensure proper bonding and verify its quality. Research reported here focuses on post-bond inspection of bonded CFRP parts. In this paper we report investigations of samples that were modified in order to simulate the conditions that can be encountered during the bonding repair processes. The modifications were made before adhesive bonding, and their effect on the quality of the bond is studied. The first case was the thermal treatment. It was made by exposure of samples to elevated temperatures. This case accounts for parts that may be exposed to external heat source or lightening impact. Second of the investigated cases was deicing fluid contamination prepared by dip-coating of clean CFRP plates. When cleaning the aircraft for a repair this fluid can be transported to bonding areas and weaken the joint. The third type of modification was faulty curing of the adhesive. It was prepared by local pre-curing of the adhesive. Pre-curing causes irregularities in the curing of the adhesive joint. Apart from single modifications, also mixed cases were studied, as well as scarf bonding. The samples were studied in non-destructive approach. It was shown that for some of the cases the detection is possible.

The aim of this work was to synthesize a non-isocyanate poly(dimethylsiloxane) hydroxyurethane with biomimetic terminal catechol moieties, as a candidate for inorganic and metallic surface modification. Such surface modifier is capable to strongly attach onto metallic and inorganic substrates forming layers and, in addition, providing water-repellent surfaces. The non-isocyanate route is based on carbon dioxide cycloaddition into bis-epoxide, resulting in a precursor bis(cyclic carbonate)-polydimethylsiloxane (CCPDMS), thus fully replacing isocyanate in the manufacture process. A biomimetic approach was chosen with the molecular composition being inspired by terminal peptides present in adhesive proteins of mussels, like Mefp (Mytilus edulis foot protein), which bear catechol moieties and are strong adhesives even under natural and saline water. The catechol terminal groups were grafted by aminolysis reaction into a polydimethylsiloxane backbone. The product, PDMSUr-Dopamine, presented high affinity towards inhomogeneous alloy surfaces terminated by native oxide layers as demonstrated by quartz crystal microbalance (QCM-D), as well as stability against desorption by rinsing with ethanol. As revealed by QCM-D, X-ray photoelectron spectroscopy (XPS) and computational studies, the thickness and composition of the resulting nanolayers indicated an attachment of PDMSUr-Dopamine molecules to the substrate through both terminal catechol groups, with the adsorbate exposing the hydrophobic PDMS backbone. This hypothesis was investigated by classical molecular dynamic simulation (MD) of pure PDMSUr-Dopamine molecules on SiO2 surfaces. The computationally obtained PDMSUr-Dopamine assembly is in agreement with the conclusions from the experiments regarding the conformation of PDMSUr-Dopamine towards the surface. The tendency of the terminal catechol groups to approach the surface is in agreement with proposed model for the attachment PDMSUr-Dopamine. Remarkably, the versatile PDMSUr-Dopamine modifier facilitates such functionalization for various substrates such as titanium alloy, steel and ceramic surfaces.

Surface engineering of magnesium alloys requires adequate strategies, processes and materials permitting corrosion protection. Liquid formulations containing corrosion inhibitors often are to be optimized according to the demands of the respective substrate and following the service conditions during its application. As an interdisciplinary approach, a combination of several techniques for instantly monitoring or elaborately analyzing the surface state of magnesium was accomplished in order to characterize the performance of new adsorbing sustainable amphiphilic polymers which recently were developed to facilitate a multi-metal corrosion protection approach. The application of established techniques like Contact Angle measurements and X-ray Photoelectron Spectroscopy investigations was supplemented by introducing related and yet faster online-capable and larger-scale techniques like Aerosol Wetting Test and Optically Stimulated Electron Emission. Moreover, an inexpensive setup was configured for scaling the inset and the extent of degradation processes which occur at local electrochemical circuits and lead to hydrogen bubble formation. Using these analytical tools, changes of the surface state of emeried AM50 samples were investigated. Even in contact with water, being a moderate corrosive medium, the online techniques facilitated detecting surface degradation of the unprotected magnesium alloy within some seconds. In contrast, following contact with a 1 weight% formulation of a polymeric corrosion inhibitor, surface monitoring indicated a delay of the onset of degradation processes by approximately two orders of magnitude in time. Mainly based on the spectroscopic investigations, the corrosion inhibiting effects of the investigated polymer are attributed to the adsorption of a primary polymer layer with a thickness of a few nanometers which occurs within some seconds. Immersion of magnesium for several hours brings up a protective film with around ten nanometers thickness.

Quality assured surface pre-treatment may greatly enhance adhesive interactions and, thus, the performance and durability of material joints. This holds true as well for substrates used in coating processes as for adherents introduced into bonding processes. Wettable polymeric wetting agents—shortly called polymeric interfactants—contribute to modifying surfaces and governing the properties of interphases. This is demonstrated for amphiphilic polymers directing the adsorption of graphene oxide (GO) nano-sheets from aqueous dispersion on alumina surfaces. In this contribution, contact angle measurements as well as X-ray photoelectron spectroscopy and scanning force microscopy investigations are applied for the characterization of thin films. GO is adsorbed either from a buffered dispersion on pristine aluminum oxide surfaces or on alumina modified with a few nanometers thin layer of a polymeric interfactant. Laterally extended nanoparticles and GO nano-sheets are preferentially found on interfactant layers whereas on pristine aluminum oxide smaller adsorbates dominate. The driving forces directing the GO attachment are discussed using a phenomenological model based on polymer/substrate interactions governing the sticking probabilities of GO nano-sheets with different sizes.

Made available in DSpace on 2018-12-11T16:46:24Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-01-01 The formation of nano-scale biofilms on hydrophilic silica surfaces from aqueous polypeptide/polysaccharide mixtures containing laccase and maltodextrin was investigated in situ with quartz crystal microbalance with dissipation monitoring (QCM-D). Surface analysis techniques such as X-ray photoelectron spectroscopy (XPS), optically stimulated electron emission (OSEE) and atomic force microscopy (AFM) were applied for characterizing the resulting layers obtained after periods varying from a few seconds to several hours of contact between the substrate and the biopolymers formulation. The biofilm formation in contact with the aqueous laccase/maltodextrin suspension was studied at pH level 4.75, under conditions close to the isoelectric point of the enzyme. The few nanometers rough biofilms obtained were composed of a laccase/maltodextrin mixture, and their thickness was observed to steadily increase during 4 h of contact with the aqueous mixture of biopolymers. Remarkably, the still adhesive films obtained after 1 h of contact with aqueous polypeptide/polysaccharide mixture resisted a 30 min rinsing with acetate buffer. The biofilms growing process was monitored using OSEE, due to the effected attenuation of the UV-induced electron emission from the SiO2/Si substrate, which was found to be more pronounced than the attenuation of the photoelectrons from the substrate which contribute to the XPS signals. Layers as thin as 1 nm were detected by the OSEE. Pós-Graduação em Ciência e Tecnologia de Materiais (POSMAT) São Paulo State University (UNESP), Av. Eng. Luiz Edmundo Carrijo Coube 14-01 Fraunhofer Institute for Manufacturing Technology and Advanced Materials (IFAM), Wiener Straße 12 Federal University of Ceará, Av. Da Universidade 2853 São Paulo State University (UNESP), Av. Eng. Luiz Edmundo Carrijo Coube 14-01 Pós-Graduação em Ciência e Tecnologia de Materiais (POSMAT) São Paulo State University (UNESP), Av. Eng. Luiz Edmundo Carrijo Coube 14-01 São Paulo State University (UNESP), Av. Eng. Luiz Edmundo Carrijo Coube 14-01

Made available in DSpace on 2018-12-11T16:46:24Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-01-01 Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Magnesium and its alloys are the lightest metallic materials used for structural applications. Tuning the surface functionalization of magnesium alloys may contribute to increasing their durability. Dry or wet processes may be effective for the modification of magnesium alloy surfaces. The resulting layers may cover surface inhomogeneities and separate the substrate surface from molecular films. This work demonstrates the feasibility and effectiveness of the concepts and techniques comprising laser or plasma based pretreatment processes or dipping procedures that involve synthetic amphiphilic polymers or biopolymers. In detail, the effects of barrier layers that have been applied by the deposition of siliceous polymer coatings in low pressure plasma processes, by laser surface treatments in controlled gas atmospheres or by dipping in liquid formulations containing a recently developed polymeric inhibitor or a mixture of the enzyme laccase and the polysaccharide maltodextrin are monitored. In this respect, a time-resolved hydrogen bubble formation test is performed, revealing interactions between water films and the modified surfaces. The surface modification is shown with X-ray photoelectron spectroscopy investigations and, in addition, the alloy surface and grain structure is characterized using energy dispersive X-ray analysis, scanning electron microscopy and scanning force microscopy. These investigations reveal that the thus established layer/substrate and layer/environment interphases differ in their composition as a result of the non-centrosymmetric layer concepts for surface functionalization applied here. Department of Adhesive Bonding Technology and Surfaces Fraunhofer Institute for Manufacturing Technology and Advanced Materials IFAM, Wiener Straße 12 Department of Chemistry Federal University of Santa Catarina (UFSC) Campus Universitário Trindade Department of Materials UEPG State University of Ponta Grossa, Avenida de General Carlos Cavalcanti 4748 Pós-Graduacao em Ciência e Tecnologia de Materiais (POSMAT) São Paulo State University (UNESP), Av. Eng. Luiz Edmundo Carrijo Coube 14-01 National Nanotechnology Laboratory LANOTEC Centro Nacional de Alta Tecnología, 1.3 km, Norte de la Embajda de EE.UU. Pavas Pós-Graduacao em Ciência e Tecnologia de Materiais (POSMAT) São Paulo State University (UNESP), Av. Eng. Luiz Edmundo Carrijo Coube 14-01

A refined flexible all-atom model for a room temperature ionic liquid, 1-n-butyl 3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf2N]), is reported here. Extensive molecular dynamics simulations were performed to check the validity of this model. We found that the thermodynamic and dynamic properties such as density, isobaric expansivity, isothermal compressibility, and self-diffusion coefficient described by the present model are in good agreement with experimental observations. Based on the calculated results, there has been a considerable improvement in the force field with respect to the previous model by Lopes et al. [15,16].

Classical molecular dynamics were carried out in order to obtain insights into proper conditions to perform chemical fixation of carbon dioxide (CO2) with epoxide molecules into cyclic carbonates. Two different molecules containing epoxide groups were investigated: 1,2–Epoxybutane (EB), called linear aliphatic epoxide molecule, and 3-Ethyl-7-oxabicyclo(4.1.0)heptane (EC), called cycloaliphatic epoxide molecule. The reaction systems involving carbon dioxide additionally were catalyzed by tetraethylammonium bromide (TEAB). The dynamics of the molecular groups were studied by taking into account known reaction mechanisms to investigate whether the optimal reaction conditions were observed. Radial distribution functions and self-diffusion coefficients were calculated and revealed that in case of the systems with cycloaliphatic epoxide groups as reagent the CO2 molecules were located far away from the agglomerate formed by the dispersed tetraethylammonium bromide catalyst and epoxide groups (EC), and they do not present enough mobility to overcome the long distances to react. Additionally, it was observed that, in the case of the linear aliphatic epoxide groups (EB), the dynamics of the groups tends to facilitate the reaction mechanisms by presenting a considerable amount of available CO2 molecules in the neighborhood of the epoxy rings. Thus, via the Molecular Dynamics insights, the systems containing linear aliphatic epoxide groups presented a much more accessible condition for the subsequent reaction steps of the carbon dioxide fixation to occur as compared to systems containing cycloaliphatic epoxide groups. The simulation results are in agreement with the experimental findings, which showed via infrared spectroscopy the successful conversion of epoxy rings from linear aliphatic epoxide molecules into five-membered cyclic carbonates after reacting with carbon dioxide.

The wish to design novel materials by profiting from computational tools and experimental techniques brought significant requirements of finding bridges between system scales relevant for understanding the different scales mechanisms which influence the resulting material application performance. Using multi-scale approaches system dynamics can be accessed, while a lot of experimental measurements are performed ex situ characterizing a sample state at fixed time. In this chapter, mechanisms and phenomena investigated for materials design illustrate advances obtained by multi-scale modelling and contributing to a closer relationship between experiments and theory when facing challenges related to understanding a system dynamically interacting with its environment.

The computer simulations are powerful tools to understand and determine properties and behaviour for a broad range of materials and diverse applications, going to different time and length scales. In the applied computational chemistry group at IFAM the computer simulations have been successfully applied to support the experiments and develop coatings with improved functionalities. The computational nanotechnology has been carried out to develop enhanced coatings with different functionalities, for instance, anti-acing function, anti-corrosion performance, antifouling, adhesion, and release properties. In this context the molecular state and the interactions among the coating matrix, the particles and the surface play a fundamental rule. The computer simulations are an effective way to determine properties influenced by the atomistic/molecular state. In this presentation we will provide an overview of successful cases where we have applied the computational nanotechnology to support the experiments and develop coatings with improved functionalities, as anti-corrosion, anti-icing and adhesion properties.

The reverse nonequilibrium molecular dynamics (RNEMD) method is implemented to predict the viscosity of a coarse-grained model of short-chain polystyrene. The coarse-grained model has been derived to reproduce the structure of polystyrene. It is therefore not a generic model, but polymer-specific. Here, its performance for dynamical quantities is tested. The zero-shear viscosity is compared with experimental data. The pronounced difference can be mainly attributed to the inherent dynamic properties of the coarse-grained model. The qualitative results are compared to previous results calculated via conventional nonequilibrium molecular dynamics (NEMD) and more generic polymer models, and the agreement is reasonable. The structural alterations under shear are investigated by characterizing the molecular deformation and birefringence extinction angle.

Classical molecular dynamics have been carried out in order to study the proton-transfer feasibility in immobilized imidazole arrays, taking into account their applications in new polymer electrolyte membrane fuel cells. The resulting trajectories have been analyzed with respect to the ability of forming hydrogen bonds, considering the angle distribution between the proton donor and acceptor groups. The dependence of the hydrogen-bond network is studied with respect to the variations of temperature, density of imidazole groups, and spacer lengths. According to the results, arrays of alkyl-imidazole molecules with three mobile CH(2) groups are the most favorable to a proton-transfer reaction. Regarding the alkyl-imidazole density, no significant difference for the arrays with a spacing of 6 or 7 A between the alkyl-imidazole molecules could be observed, whereas the 10 A array presents a lower probability of a proton transfer. The optimal arrangement of the investigated systems is a spacing of 6 A and a flexible chain length of three CH(2) groups. These results confirm previous experimental and simulation analyses.

The present work describes pretreatment processes of thermoplastic polyurethane elastomer (TPU) material, used as an adhesive in powder form, that results in the increased peeling resistance of joints. The TPU in powder form is an environmentally friendly adhesive and provides safer bonding conditions in the shoe manufacturing industry. TPU particles are soft and require an anti-blocking agent to prevent agglomeration. However, particles covered by such an anti-blocking agent may account for a low peeling resistance in the resulting joints. To overcome this disadvantage, two pretreatment processes for the TPU adhesive were evaluated. The results of a two-step wet washing process, representing a conventional solvent-based procedure that involves both the application of a solvent and a powder separation step, are compared to the performance of a one-step dry plasma treatment process. The process type did not affect the size and agglomeration behavior of the particles, and both processes were effective in improving joint strength according to peeling test results. Spectroscopic investigation of the particle surface after washing or plasma treatment indicated some zinc concentration, which is interpreted to result from the anti-blocking agent. The crystallinity of the TPU, investigated by thermal analysis, was higher after pretreatment. The obtained results indicate that TPU in powder form is a versatile adhesive for the shoe industry with a safer application compared to solvent based adhesive systems.

© A m c Editorial This special issue contains selected articles related to oral contributions presented at the XIII Meeting of the Brazilian Materials Research Society (SBPMat 2014) within the Symposium A: Functional hybrid interfaces from characterization to applications, held in Joao Pessoa, Brazil, during September 28 through October 2, 2014. This symposium hosted by SBPMat was organized by Welchy Leite Cavalcanti from Fraunhofer IFAM, Andreia Luisa da Rosa from Federal University of Minas Gerais (UFMG), Andre Avelino Pasa from Federal University of Santa Catarina (UFSC), and Silvio de Barros from Federal Center of Technological Education Celso Suckow da Fonseca (CEFET-RJ), and it was supported by the Brazilian Society of Adhesion and Adhesives (ABAA). The main focus was on design, control and characterization of hybrid polymer/solid state materials aiming at applications in optoelectronics, coatings and adhesives. Within the symposium, theoreticians and experimentalists discussed the present state of the art in the field and future trends. Diverse oral and poster contributions were presented by researchers from numerous universities, institutes and research centers. It may be highlighted that symposium A hosted various remarkable presentations by young researchers and among them several contributions which were at least partly supported within the program Science without Borders (Ciencia sem Fronteiras) coordinated by CAPES (Coordination of Improvement of Higher Education Personnel), CNPq (National Counsel of Technological and Scientific Development) and DAAD (German Academic Exchange Service). In order to disseminate the interdisciplinary and international work presented within Symposium A of the XIII Brazilian MRS Meeting, six contributions were selected along with the value added chain ranging from research and development towards applications of modern adhesion science. The papers were prepared and submitted to a peer review, and they result in the present Special Issue of AAS which accentuates mainly threefold strands leading to innovative adhesive joints. First physical, chemical and even biologically based processes for building functional adherents and surfaces are addressed, second the development of novel reactive polymers incorporating atmospheric carbon dioxide, and third the investigation of interactions between solid surfaces and polymers or ambient factors. Within, the addressed threefold strands, computer-supported design of reactive monomers and the arising polymers, quality