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        <title>Periodic Report Summary 2 - ETASECS (Extremely Thin Absorbers for Solar Energy Conversion and Storage)</title>
        
	
        <teaser>ETASECS (Extremely Thin Absorbers for Solar Energy Conversion and Storage) investigates iron oxide (Fe2O3) photoanodes for photoelectrochemical (PEC) solar water splitting as a viable means for hydrogen production from renewable sources: water and sunlight. Building upon our...</teaser>
        
	
        <article>ETASECS (Extremely Thin Absorbers for Solar Energy Conversion and Storage) investigates iron oxide (Fe2O3) photoanodes for photoelectrochemical (PEC) solar water splitting as a viable means for hydrogen production from renewable sources: water and sunlight. Building upon our previous studies that have demonstrated remarkable stability and potential to achieve high efficiency using thin (20-30 nm) films of iron oxide on specular back reflectors such as silver-coated glass substrates, ETASECS aims to improve the performance of these photoanodes and combine them with photovoltaic (PV) cells to create PEC-PV tandem cells that convert solar energy to hydrogen. To achieve this ambitious goal, we pursue a multidisciplinary research with experimental studies, theory and modeling that combine materials science and engineering, electrochemistry, surface and interface science, optics and nanophotonics, solid state physics, semiconductor device physics and photovoltaics to develop a new technology for solar energy conversion and storage in the form of hydrogen fuel. Toward this end, we seek to understand the underlying physical and electrochemical processes that limit the performance of iron oxide photoanodes and devise viable solutions to overcome these limitations through material design at the nanoscale and innovative device architectures designed for optimal light harvesting and charge separation, transport and collection with maximal efficiency for solar water splitting. 
In this midterm report we report the main achievements obtained in the first half term of the project. Our first efforts were devoted to optimizing the deposition of iron oxide thin films on substrates with transparent electrodes or metallic reflectors for photoanode fabrication and testing. Using pulsed laser deposition (PLD) and sputtering to deposit metal-oxide and metal layers, respectively, we optimized the deposition process to obtain reproducible deposition of high quality films with controlled structure, morphology and composition. This enabled systematic studies of the effect of crystal structure and orientation, chemical composition (doping) and surface structure on the photoelectrochemical properties and performance of our devices. We explored different dopants and doping schemes and found that heterogeneous doping profiles with different dopants in different sections of the device give rise to enhanced charge separation and reduced recombination that enable to achieve higher photocurrent at lower applied bias than conventional homogenous doping profiles. This provides a new path to improve the performance of iron oxide photoanodes. 
We developed new analytical methods to study the charge carrier dynamics in iron oxide photoanodes. These methods can also be applied to study other materials. They enable rigorous analysis of different losses such as surface recombination that degrade the device performance. This is important for rational optimization of the photoanodes by identifying the most critical losses and observing how they respond to different modifications in material compositions, process conditions and device architectures that aim to minimize these losses. We discovered that some of the photo-generated charge carriers can travel large distances – much larger than previously thought – and contribute to the photocurrent, whereas others are short-lived and they do not contribute to the photocurrent. Further work is ongoing to understand the difference between productive and non-productive excitations and try to maximize the productive ones and minimize the non-productive ones.
We explored light trapping schemes using gold nanoparticles and white diffuser layers and found them to be less effective than the resonant light trapping method that we developed several years ago (Dotan et al., Nature Materials, 2013). Therefore, we continue to put our main efforts in this promising direction. We found that concentrated solar radiation improves the performance of iron oxide photoanodes, up to concentrations of ~30 Suns. This provides a new path to high performance. 
Besides working on material design and light trapping architectures, we also made important progress toward the integration of PEC cells with PV cells, and the design of large-area solar plants with millions of PEC-PV tandem cells. One of the greatest challenges in such solar plants arises from the distributed nature of the sunlight that necessitates a large number (millions) of solar cells to produce enough hydrogen. Collecting hydrogen gas from millions of cells is a major challenge that requires an immense gas piping construction, sealing, and special safety measures to prevent hydrogen intermixing with oxygen. These challenges put a heavy burden on the hydrogen production economy. We found a way to separate the hydrogen production from the oxygen production, thereby enabling the construction of PEC solar plants that produce only oxygen (and electrical power) whereas the hydrogen is produced elsewhere in a central hydrogen generator. This invention is a complete game change for large-area PEC solar water splitting plants. We will develop this concept further in the proof-of-concept follow-up research.</article>
        
	
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        <teaser>ETASECS aims at making a breakthrough in the development of photoelectrochemical (PEC) cells for solar-powered water splitting that can be readily integrated with PV cells to provide storage capacity in the form of hydrogen. It builds upon our recent invention for resonant li...</teaser>
        
	
        <title>Extremely Thin Absorbers for Solar Energy Conversion and Storage</title>
        
	
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              <title>Periodic Report Summary 2 - ETASECS (Extremely Thin Absorbers for Solar Energy Conversion and Storage)</title>
              
					
              <teaser>ETASECS (Extremely Thin Absorbers for Solar Energy Conversion and Storage) investigates iron oxide (Fe2O3) photoanodes for photoelectrochemical (PEC) solar water splitting as a viable means for hydrogen production from renewable sources: water and sunlight. Building upon our...</teaser>
              
					
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        <title>Final Report Summary - ELBM (Frontiers for multi-scale computational fluid dynamics)</title>
        
	
        <teaser>Whether predicting the turbulent motion of boiling water, next week’s weather, or future energy production technologies, the varied consequences of fluid motions on human activity are undeniable, with the role played by predictive computations dramatically increasing. Our...</teaser>
        
	
        <article>Whether predicting the turbulent motion of boiling water, next week’s weather, or future energy production technologies, the varied consequences of fluid motions on human activity are undeniable, with the role played by predictive computations dramatically increasing. 
Our approach to computing fluid flows, the Entropic Lattice Boltzmann Method (ELBM) is inherently physical and deeply rooted in statistical mechanics, with a kinetics framework translated onto a lattice in position, momentum, time and space. It is coupled closely with new computational ideas that enable predictive simulations in extremely complex geometries more efficiently, accurately, and robustly than heretofore possible. We have developed advanced lattice Boltzmann models and computations impacting a wide range of contemporary problems, from understanding physics of water-surface interactions, transition to turbulence over turbine blades, bio-inspired self-propulsion and supersonic shock wave-turbulence interaction. Achievements of ELBM project will ultimately change the perspective on computational fluid dynamics.</article>
        
	
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              <title>Mid-Term Report Summary - ELBM (Frontiers for multi-scale computational fluid dynamics)</title>
              
					
              <teaser>ELBM project seeks a breakthrough and a new horizon of computational fluid dynamics ranging from turbulent flows to flows at a micron scale, multiphase and compressible flows. This is achieved through advanced minimal kinetic picture where specifically engineered computational...</teaser>
              
					
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              <title>Final Report Summary - ELBM (Frontiers for multi-scale computational fluid dynamics)</title>
              
					
              <teaser>Whether predicting the turbulent motion of boiling water, next week’s weather, or future energy production technologies, the varied consequences of fluid motions on human activity are undeniable, with the role played by predictive computations dramatically increasing. Our...</teaser>
              
					
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        <identifier>617511-620-2</identifier>
        
	
        <title>Periodic Report Summary 2 - MHETSCALE (Mixing in Heterogeneous Media Across Spatial and Temporal Scales: From Local Non-Equilibrium to Anomalous Chemical Transport and Dynamic Uncertainty)</title>
        
	
        <teaser>Natural and engineered media are in general heterogeneous across scales ranging from the pore to regional and global scales. Spatial heterogeneity and temporal fluctuations are key players for the understanding and quantification of the dynamics of flow, transport, and...</teaser>
        
	
        <article>Natural and engineered media are in general heterogeneous across scales ranging from the pore to regional and global scales. Spatial heterogeneity and temporal fluctuations are key players for the understanding and quantification of the dynamics of flow, transport, and reaction processes. The heterogeneity impact on transport has traditionally been quantified in terms of dispersion coefficients. From the pore to the Darcy scale, this refers to hydrodynamic dispersion, from Darcy to regional scale, macrodispersion. Dispersion quantifies the impact of sub-scale velocity fluctuations on solute transport, in analogy to Brownian motion, in which micro scale thermal fluctuations of particle velocities are quantified through a diffusion coefficient. However, it has been ubiquitously found that the dispersion paradigm does not provide a realistic description for transport, mixing and reaction processes in heterogeneous media. Transport and reaction phenomena across scales are anomalous in the sense that they cannot be described by advection-dispersion-reaction dynamics which are characterized by equivalent transport and reaction parameters. These phenomena can be linked to the notion of incomplete mixing or physical non-equilibrium, which give rise to anomalous transport behaviors that are characterized by history-dependent dynamics, multivaluedness of concentration at the support scale, and inequality between transported particles. The main objective of MHetScale is to establish a global predictive framework that quantifies mixing across scales, anomalous transport and reaction, and dynamic uncertainty for heterogeneous media. Anomalous chemical transport is studied in terms of the characteristic mixing and homogenisation length and time scales and the statistics of Lagrangian particle transitions at pore and Darcy scales. Observed intermittent behaviors of particle velocities and accelerations are traced back to velocity persistence along characteristic length scales. The resulting stochastic particle dynamics have been cast in novel non-equilibrium transport frameworks based on the continuous time random walk (CTRW) which quantify the space-time evolution of particle velocities and positions. The new framework provides a link between the Eulerian velocity statistics and medium characteristics, and the large scale mixing and transport dynamics. The mechanisms of mixing have been quantified in terms of a general theory for the impact of fluid deformation and aggregation dynamics of lamellar structures on the evolution of concentration and concentration increments. We discovered that the dynamics of sub-exponential and non-linear fluid stretching in heterogeneous media are due to intermittent shear events and obey a coupled CTRW (Lévy walks) that links particle transition times to elongation increments. These findings link the mechanisms of fluid deformation and mixing to the Eulerian flow statistics and ultimately the medium heterogeneity. This framework has been used to quantify the interaction of flow field heterogeneity and chemical reaction in a lamellar approach that systematically integrates information on fluid deformation for the prediction of the large scale reaction efficiency. We find  that the impact of small scale reactant segregation due to medium heterogeneity gives rise to non-local effective reaction kinetics. The impact of intermittent particle and mixing dynamics on large scale transport and chemical reactions is quantified by reactive (continuous time) random walk models that allow to integrate the derived stochastic particle dynamics into large scale reactive transport modelling and the derivation of effective large scale reaction kinetics and transport behaviors.</article>
        
	
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                    <title>Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)</title>
                    
									
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        <rcn>185662</rcn>
        
	
        <reference>617511</reference>
        
	
        <acronym>MHETSCALE</acronym>
        
	
        <teaser>Transport, mixing and reaction of solutes and particles in natural media are of central importance in many fields of science and engineering, ranging from contaminant dispersion in geophysical flows to diffusion in living cells. Transport in these intrinsically heterogeneous ...</teaser>
        
	
        <title>Mixing in Heterogeneous Media Across Spatial and Temporal Scales: From Local Non-Equilibrium to Anomalous Chemical Transport and Dynamic Uncertainty</title>
        
	
        <startDate>2014-04-01</startDate>
        
	
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          <startDate>2014-04-01</startDate>
          
		
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        <teaser>MOCOPOLY is a careful revision of an AdG2010-proposal that was evaluated above the quality threshold in steps1&amp;2. In the meantime the applicant has made further considerable progress related to the topics of MOCOPOLY. Magneto-sensitive polymers (elastomers) are novel smart ma...</teaser>
        
	
        <title>Multi-scale, Multi-physics MOdelling and COmputation of magneto-sensitive POLYmeric materials</title>
        
	
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              <title>Mid-Term Report Summary - MOCOPOLY (Multi-scale, Multi-physics MOdelling and COmputation of magneto-sensitive POLYmeric materials)</title>
              
					
              <teaser>Magnetosensitive elastomers (MSEs) are new class of materials that change their mechanical behaviour in response to the application of an external magnetic ﬁeld. These smart materials have received considerable attention in recent years due to their exciting potential uses...</teaser>
              
					
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              <title>Final Report Summary - MOCOPOLY (Multi-scale, Multi-physics MOdelling and COmputation of magneto-sensitive POLYmeric materials)</title>
              
					
              <teaser>Magneto-sensitive elastomers (MSEs) are a new class of materials that change their mechanical behaviour in response to the application of an external magnetic ﬁeld. These smart materials have received considerable attention in recent years due to their exciting potential...</teaser>
              
					
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        <title>Final Report Summary - MOCOPOLY (Multi-scale, Multi-physics MOdelling and COmputation of magneto-sensitive POLYmeric materials)</title>
        
	
        <teaser>Magneto-sensitive elastomers (MSEs) are a new class of materials that change their mechanical behaviour in response to the application of an external magnetic ﬁeld. These smart materials have received considerable attention in recent years due to their exciting potential...</teaser>
        
	
        <article>Magneto-sensitive elastomers (MSEs) are a new class of materials that change their mechanical behaviour in response to the application of an external magnetic ﬁeld. These smart materials have received considerable attention in recent years due to their exciting potential uses in engineering applications. Examples include rapid-response, variable stiffness actuators and dampers for mechanical systems with electronic controls, and artificial muscles for use in robotic and biomechanical devices.  Typically, these materials are produced by curing a mixture of ferromagnetic particles (1–5µm in size, between 0–30% by volume and usually composed of iron) distributed in a polymeric matrix. Some properties of the final composite can be controlled by changing the conditions under which the material is cured. Ultimately these, amongst other factors, affect both the stiffness properties of the composite and how it responds to a magnetic field. 

As a prerequisite for the design of industrial devices using MSEs, numerous challenges related to the fabrication, testing and computer modelling of these materials needed to be addressed. The MOCOPOLY project sought to overcome these challenges, with its dedicated multinational members contributing in excess of 40 peer-reviewed publications to the scientific literature on a variety of topics.

We developed a methodology to reproducibly fabricate MSEs for the purpose of experimental testing. Two devices (namely a rotational rheometer and tensile test machine) were procured specifically for this purpose. Much work was performed to develop experimental protocols that lead to reliable and repeatable results using this equipment. Auxiliary experimental studies using state-of-the-art technology provided an understanding of the internal structure of the MSEs, and provided a deep understanding of the complex structure of the MSE at macro- and microscopic levels.

Inspired by the experimental data extracted for the MSE in both uncured and cured states, we were able to mathematically model the macroscopic deformation characteristics of MSEs at large strains and in the presence of a magnetic field. We used a unique approach to encapsulate the mechanics of the imperfect chain-like structures that are developed by the particles when the material is cured under a magnetic field. We developed a computational framework to simulate the curing process of the magneto-viscoelastic MSEs, under the influence of a magneto-mechanical load. We also developed a unified framework for computational analysis of the MSEs using high performance, open-source software. Some aspects of this framework and derivative works were, in turn, contributed back to the open-source community.

To complement the work at large length scales, micro-structural studies were conducted to determine the influence of the particles within MSEs. We produced a computational model that captured macro- and nano-scale effects and, with this enhancement, we were able to represent characteristics only observed at this length scale. The process of homogenisation allowed us to estimate the effective large-scale properties of a heterogeneous material from the response of the underlying micro-structure. Using computational methods, we extended the already established methods to encompass phenomena only experienced within MSEs, such as the presence and interaction of magnetisable particles. We therefore developed and utilised approaches to perform studies that produced a statistical quantification of uncertainties indicated in experimental data. To complement and validate these studies, we developed a robust method for the identification of microscopic material parameters using macroscopic experiments.

Due to the nature of the fundamental mathematical equations governing magneto-elasticity and the conditions under which we conduct our studies, much of the theory developed for magneto-mechanics can also be directly applied to electro-mechanics, and vice-versa. Through this interdisciplinary overlap  we were able to extend our findings to other interesting electro-mechanical smart materials. 

During the first half the MOCOPOLY project we made significant progress towards developing a better understanding of MSEs. In the second half of the project we consolidated our efforts and knowledge gained during the first period, and finalised various avenues of research initiated early in the project. The MOCOPOLY team have successfully achieved the results envisioned at the project's inception, and gratefully acknowledge the funding and support from the ERC and Friedrich-Alexander - Universität Erlangen-Nürnberg.</article>
        
	
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        <identifier>268049-615-4</identifier>
        
	
        <title>Final Report Summary - ARMOS (Advanced multifunctional Reactors for green Mobility and Solar fuels)</title>
        
	
        <teaser>The main objective of ARMOS is to advance, the concept of multi-channeled honeycomb monolithic solar reactors for H2 generation from H2O splitting via redox-pair-based thermochemical cycles technology towards the production of “solar syngas” and therefore it focuses on CO2...</teaser>
        
	
        <article>The main objective of ARMOS is to advance, the concept of multi-channeled honeycomb monolithic solar reactors for H2 generation from H2O splitting via redox-pair-based thermochemical cycles technology towards the production of “solar syngas” and therefore it focuses on CO2 and combined CO2/H2O splitting. Materials from different families (ferrites, rare earth based oxides etc.) were investigated with respect to their redox activity. The selection of active splitters (ferrites and cerium based oxides) was based on a map (locus) of potential material candidates that was developed with the aid of computational chemistry (Density Functional Theory (DFT) calculations with respect to the theoretical background that can support increased reducibility. A mapping of transition (d-block) as well as rare earth metals of interest, led to the creation of a database that can be accessed online from the URL http://apt.cperi.certh.gr/index.php?option=com_content&amp;view=article&amp;id=189%3Acomputational-materials&amp;catid=9&amp;Itemid=5&amp;lang=en. In addition to the ferrites and Zr-doped cerium oxides, other formulations such as perovskites and mixed Co-ferrite-Al2O3 were also synthesized. In general, the results from the assessment of the redox activity of the ferrites and the cerium-based oxides is in accordance to the results of the DFT calculations. From the ferrite family, the NiFe2O4 had the highest redox activity. The CoFe2O4-Al2O3 mixed oxide had higher redox activity compared to the plain CoFe2O4, indicating that the addition of Al2O3 in the structure enhances the thermal stability of the ferrite. The best performing material in terms of product yield was the Ce0.80Zr0.20O2 both in the case of the H2O and the CO2 splitting. The manufacturing of monolithic bodies consisting entirely of the active material (NiFe2O4) was investigated via shaping of structured monolithic bodies (extrusion, casting using 3D-print molds). Furthermore, a kinetic model was developed for the thermal reduction, H2O and CO2 splitting and co-feeding for the powder and monoliths. A cavity-tube solar reactor was integrated to a high flux solar simulator facility that was developed for the bridging of conventional lab-scale experiments with actual solar field experiments. A control strategy was developed to achieve the temperature profiles for the consecutive splitting and regeneration cycles on the structured reactor. Three different monolithic structures were evaluated (NiFe2O4 foam, extruded and 3D-cast monolith). Although all structures were chemically the same they had different behavior during redox cycles. The NiFe2O4 foam was the best performing structure. Low product yields are not only a result of the inherent chemistry of the material but also of structural limitations that inhibit access of reactants to the redox sites. There is a lot of potential in the optimization of the morphological and geometric characteristics of the monolithic structures by increasing the accessibility of the redox structured bodies from the gaseous reactants. The integration of solar fuels to energy infrastructures was studied based on the utilization of CO2 as a raw material for the solar thermochemical splitting of H2O and CO2 towards the production of solar syngas (H2 and CO). A generic model for calculating point-to-point pipelines transport of CO2 mixtures was established. A study on a CO2 infrastructure network development and optimization was conducted with the aim to provide a viable alternative to syngas production and utilization using renewable energy sources and converting CO2 from a waste into a valuable chemical through the final production of fine chemicals from solar syngas. The studies focused in the geographic area of Greece as well as in a broader geographic assessment of CO2 transportation networks in Europe. No economies of scale emerge if joint pipelines are used, indicating that it is economically advantageous to transfer CO2 directly to the final sinks from the original sources.</article>
        
	
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        <acronym>ARMOS</acronym>
        
	
        <teaser>Green Mobility requires an integrated approach to the chain fuel/engine/emissions. The present project aims at ground breaking advances in the area of Green Mobility by (a) enabling the production of affordable, carbon-neutral, clean, solar fuels using exclusively renewable/r...</teaser>
        
	
        <title>Advanced multifunctional Reactors for green Mobility and Solar fuels</title>
        
	
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              <title>Final Report Summary - ARMOS (Advanced multifunctional Reactors for green Mobility and Solar fuels)</title>
              
					
              <teaser>The main objective of ARMOS is to advance, the concept of multi-channeled honeycomb monolithic solar reactors for H2 generation from H2O splitting via redox-pair-based thermochemical cycles technology towards the production of “solar syngas” and therefore it focuses on CO2...</teaser>
              
					
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              <teaser>The current implemented infrastructure for the atomistic/ab initio calculations was developed based on the MedeA commercial (Density Functional Theory/Molecular Dynamics software) platform and a computer cluster consisting of 7 machines equipped with Intel i7 multi core...</teaser>
              
					
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