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The goal of this thesis is related to the question how to introduce and combine simultaneously plasmonic and photoswitching properties to different nano-objects. In this thesis I investigate the complexes between noble metal nanoparticles and cationic surfactants containing azobenzene units in their hydrophobic tail, employing absorption spectroscopy, surface zeta-potential, and electron microscopy.
In the first part of the thesis, the formation of complexes between negatively charged laser ablated spherical gold nanoparticles and cationic azobenzene surfactants in trans- conformation is explored. It is shown that the constitution of the complexes strongly depends on a surfactant-to-gold molar ratio. At certain molar ratios, particle self-assembly into nanochains and their aggregation have been registered. At higher surfactant concentrations, the surface charge of nanoparticles turned positive, attributed to the formation of the stabilizing double layer of azobenzene surfactants on gold nanoparticle surfaces. These gold-surfactant complexes remained colloidally stable. UV light induced trans-cis isomerization of azobenzene surfactant molecules and thus perturbed the stabilizing surfactant shell, causing nanoparticle aggregation. The results obtained with silver and silicon nanoparticles mimick those for the comprehensively studied gold nanoparticles, corroborating the proposed model of complex formation.
In the second part, the interaction between plasmonic metal nanoparticles (Au, Ag, Pd, alloy Au-Ag, Au-Pd), as well as silicon nanoparticles, and cis-isomers of azobenzene containing compounds is addressed. Cis-trans thermal isomerization of azobenzenes was enhanced in the presence of gold, palladium, and alloy gold-palladium nanoparticles. The influence of the surfactant structure and nanoparticle material on the azobenzene isomerization rate is expounded. Gold nanoparticles showed superior catalytic activity for thermal cis-trans isomerization of azobenzenes. In a joint project with theoretical chemists, we demonstrated that the possible physical origin of this phenomenon is the electron transfer between azobenzene moieties and nanoparticle surfaces.
In the third part, complexes between gold nanorods and azobenzene surfactants with different tail length were exposed to UV and blue light, inducing trans-cis and cis-trans isomerization of surfactant, respectively. At the same time, the position of longitudinal plasmonic absorption maximum of gold nanorods experienced reversible shift responding to the changes in local dielectric environment. Surface plasmon resonance condition allowed the estimation of the refractive index of azobenzene containing surfactants in solution.
Ferroelectrets are internally charged polymer foams or cavity-containing polymer-_lm systems that combine large piezoelectricity with mechanical flexibility and elastic compliance. The term “ferroelectret” was coined based on the fact that it is a space-charge electret that also shows ferroic behavior. In this thesis, comprehensive work on ferroelectrets, and in particular on their preparation, their charging, their piezoelectricity and their applications is reported.
For industrial applications, ferroelectrets with well-controlled distributions or even uniform values of cavity size and cavity shape and with good thermal stability of the piezoelectricity are very desirable. Several types of such ferroelectrets are developed using techniques such as straightforward thermal lamination, sandwiching sticky templates with electret films, and screen printing. In particular, uoroethylenepropylene (FEP) _lm systems with tubular-channel openings, prepared by means of the thermal lamination technique, show piezoelectric d33 coefficients of up to 160 pC/N after charging through dielectric barrier discharges (DBDs) . For samples charged at suitable elevated temperatures, the piezoelectricity is stable at temperatures of at least 130°C. These preparation methods are easy to implement at laboratory or industrial scales, and are quite flexible in terms of material selection and cavity geometry design. Due to the uniform and well-controlled cavity structures, samples are also very suitable for fundamental studies on ferroelectrets.
Charging of ferroelectrets is achieved via a series of dielectric barrier discharges (DBDs) inside the cavities. In the present work, the DBD charging process is comprehensively studied by means of optical, electrical and electro-acoustic methods. The spectrum of the transient light from the DBDs in cellular polypropylene (PP) ferroelectrets directly confirms the ionization of molecular nitrogen, and allows the determination of the electric field in the discharge. Detection of the light emission reveals not only DBDs under high applied voltage but also back discharges when the applied voltage is reduced to sufficiently low values. Back discharges are triggered by the internally deposited charges, as the breakdown inside the cavities is controlled by the sum of the applied electric field and the electric field of the deposited charges. The remanent effective polarization is determined by the breakdown strength of the gas-filled cavities. These findings form the basis of more efficient charging techniques for ferroelectrets such as charging with high-pressure air, thermal poling and charging assisted by gas exchange. With the proposed charging strategies, the charging efficiency of ferroelectrets can be enhanced significantly.
After charging, the cavities can be considered as man-made macroscopic dipoles whose direction can be reversed by switching the polarity of the applied voltage. Polarization-versus-electric-field (P(E)) hysteresis loops in ferroelectrets are observed by means of an electro-acoustic method combined with dielectric resonance spectroscopy. P(E) hysteresis loops in ferrroelectrets are also obtained by more direct measurements using a modified Sawyer-Tower circuit. Hysteresis loops prove the ferroic behavior of ferroelectrets. However, repeated switching of the macroscopic dipoles involves complex physico-chemical processes. The DBD charging process generates a cold plasma with numerous active species and thus modifies the inner polymer surfaces of the cavities. Such treatments strongly affect the chargeability of the cavities. At least for cellular PP ferroelectrets, repeated DBDs in atmospheric conditions lead to considerable fatigue of the effective polarization and of the resulting piezoelectricity.
The macroscopic dipoles in ferroelectrets are highly compressible, and hence the piezoelectricity is essentially the primary effect. It is found that the piezoelectric d33 coefficient is proportional to the polarization and the elastic compliance of the sample, providing hints for developing materials with higher piezoelectric sensitivity in the future. Due to their outstanding electromechanical properties, there has been constant interest in the application of ferroelectrets. The antiresonance frequencies (fp) of ferroelectrets are sensitive to the boundary conditions during measurement. A tubular-channel FEP ferroelectret is conformably attached to a self-organized minimum-energy dielectric elastomer actuator (DEA). It turns out that the antiresonance frequency (fp) of the ferroelectret film changes noticeably with the bending angle of the DEA. Therefore, the actuation of DEAs can be used to modulate the fp value of ferroelectrets, but fp can also be exploited for in-situ diagnosis and for precise control of the actuation of the DEA. Combination of DEAs and ferroelectrets opens up various new possibilities for application.
Extreme weather events like heatwaves and floods severely affect societies with impacts ranging from economic damages to losses in human lifes. Global warming caused by anthropogenic greenhouse gas emissions is expected to increase their frequency and intensity, particularly in the warm season. Next to these thermodynamic changes, climate change might also impact the large scale atmospheric circulation.Such dynamic changes might additionally act on the occurence of extreme weather events, but involved mechanisms are often highly non-linear. Therefore, large uncertainty exists on the exact nature of these changes and the related risks to society. Particularly in the densely populated mid-latitudes weather patterns are governed by the large scale circulation like the jet-streams and storm tracks. Extreme weather in this region is often related to persistent weather systems associated with a strongly meandering jet-stream. Such meanders are called Rossby waves. Under specific conditions they can become slow moving, stretched around the entire hemisphere and generate simultaneaous heat- and rainfall extremes in far-away regions.
This thesis aims at enhancing the understanding of synoptic-scale, circumglobal Rossby waves and the associated risks of dynamical changes to society. More specific, the analyses investigate their relation to extreme weather, regions at risk, under which conditions they are generated, and the influence of anthropogenic climate change on those conditions now, in the past and in the future.
I find that circumglobal Rossby waves promoted simultaneous occuring weather extremes across the northern hemisphere in several recent summers. Further, I present evidence that they are often linked to quasiresonant-amplification of planetary waves. These events include the 2003 European heatwave and the Moscow heatwave of 2010. This non-linear mechanism acts on the upper level flow through trapping and amplification of stationary synoptic scale waves. I show that this resonance mechanism acts in both hemispheres and is related to extreme weather. A main finding is that circumglobal Rossby waves primarily occur as two specific teleconnection patterns associated with a wave 5 and wave 7 pattern in the northern hemisphere, likely due to the favourable longitudinal distance of prominent mountain ridges here. Furthermore, I identify those regions which are particularly at risk: The central United States, western Europe and the Ukraine/Russian region. Moreover, I present evidence that the wave 7 pattern has and extreme weather in these regions. My results suggest that the increase in frequency can be linked to favourable changes in large scale temperature gradients, which I show to be largely underestimated by model simulations. Using surface temperature fingerprint as proxy for investigating historic and future model ensembles, evidence is presented that anthropogenic warming has likely increased the probability for the occurence of circumglobal Rossby waves. Further it is shown that this might lead to a doubling of such events until the end of the century under a high-emission scenario.
Overall, this thesis establishes several atmosphere-dynamical pathways by which changes in large scale temperature gradients might link to persistent boreal summer weather. It highlights the societal risks associated with the increasing occurence of a newly discovered Rossby wave teleconnection pattern, which has the potential to cause simultaneaous heat-extremes in the mid-latitudinal bread-basket regions. In addition, it provides further evidence that the traditional picture by which quasi-stationary Rossby waves occur only in the low wavenumber regime, should be reconsidered.
The influence of relaxation processes on the thermal electret stability of high-impact polystyrene (HIPS) free-standing films filled with titanium dioxide (TiO2) of the rutile modification are investigated by means of a combination of dielectric methods (dielectric relaxation spectroscopy (DRS), thermally stimulated depolarization current (TSDC) and thermally stimulated surface-potential decay (TSSPD)), supplemented by differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA). Films with 2, 4, 6 and 8 vol.% TiO2 are compared to each other and to non-filled samples. Filling HIPS with up to 8 vol.% of TiO2 enhances the elastic modulus below the glass transition and increases the thermal electret stability above the glass transition without significantly increasing the DC conductivity. The improvement of the electret stability is caused by the build-up of an interface polarization which decays only gradually if the glass transition is exceeded. Two kinds of Arrhenius processes are considered in order to explain the decay of the composite-polymer electrets: (1) charge release from chemical traps located at the phenyl rings of the polymer chain with an activation energy of E-a = 1.1 eV after passing the glass transition at about 100 degrees C and (2) charge release from traps formed by the TiO2 particles with E-a = 2.4 eV at temperatures above 130 degrees C. Finally, the activation energies are discussed with respect to their significance.
The low surface-charge stability of polypropylene (PP) frequently limits its application as an electret material. In this paper, we demonstrate how the treatment of PP-film surfaces with orthophosphoric acid (H3PO4) enhances their charge stability. To discriminate between the effects of chemical modification and thermal treatment, as-received and annealed PP films are used as reference samples. The electret properties of treated and non-treated PP films are characterized with thermally stimulated discharge (TSD) and isothermal surface-potential decay (ISPD) experiments, from which considerable improvement in thermal and temporal charge stability is observed for samples modified with H3PO4. The half-value temperature (T-1/2) observed on TSD curves of chemically treated PP increases to 131 and 145 degrees C for positive and negative charges, respectively. The enhancement might be attributed to the phosphoric compounds detected on the H3PO4-modified surfaces via attenuated-total-reflection infrared spectroscopy. Deeper surface traps formed at the "foreign" phosphorus-containing structures are able to capture the charges over longer time periods and at higher temperatures, thus leading to significant improvements in the temporal and thermal surface-charge stabilities of PP electrets. Published by AIP Publishing.
During muscle contractions, radial-force distributions are generated on muscle surfaces due to muscle-volume changes, from which the corresponding body motions can be recorded by means of so-called force myography (FMG). Piezo- or ferroelectrets are flexible piezoelectric materials with attractive materials and sensing properties. In addition to several other applications, they are suitable for detecting force variations by means of wearable devices. In this paper, we prepared piezoelectrets from cellular polypropylene films by optimizing the fabrication procedures, and developed an FMG-recording system based on piezoelectret sensors. Different hand and wrist movements were successfully detected on able-bodied subjects with the FMG system. The FMG patterns were evaluated and identified by means of linear discriminant analysis and artificial neural network algorithms, and average motion-classification accuracies of 96.1% and 94.8%, respectively, were obtained. This paper demonstrates the feasibility of using piezoelectret-film sensors for FMG and may thus lead to alternative methods for detecting body motion and to related applications, e.g., in biomedical engineering or structural-health monitoring.
Structural health monitoring activities are of primal importance for managing transport infrastructure, however most SHM methodologies are based on point-based sensors that have limitations in terms of their spatial positioning requirements, cost of development and measurement range. This paper describes the progress on the SENSKIN EC project whose objective is to develop a dielectric-elastomer and micro-electronics-based sensor, formed from a large highly extensible capacitance sensing membrane supported by advanced microelectronic circuitry, for monitoring transport infrastructure bridges. Such a sensor could provide spatial measurements of strain in excess of 10%. The actual sensor along with the data acquisition module, the communication module and power electronics are all integrated into a compact unit, the SENSKIN device, which is energy-efficient, requires simple signal processing and it is easy to install over various surface types. In terms of communication, SENSKIN devices interact with each other to form the SENSKIN system; a fully distributed and autonomous wireless sensor network that is able to self-monitor. SENSKIN system utilizes Delay-/Disruption-Tolerant Networking technologies to ensure that the strain measurements will be received by the base station even under extreme conditions where normal communications are disrupted. This paper describes the architecture of the SENSKIN system and the development and testing of the first SENSKIN prototype sensor, the data acquisition system, and the communication system.
The femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort time-scale.
In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
The valence orbitals of aqueous histidine under basic, neutral and acidic conditions and their X-ray induced transformations have been monitored through N 1s resonant inelastic X-ray scattering. Using density functional ab initio molecular dynamics simulations in the core-hole state within the Z + 1 approximation, core-excitation-induced molecular transformations are quantified. Spectroscopic evidence for a highly directional X-ray-induced local N-H dissociation within the scattering duration is presented for acidic histidine. Our report demonstrates a protonation-state and chemical-environment dependent propensity for a molecular dissociation, which is induced by the absorption of high energy photons. This case study indicates that structural deformations in biomolecules under exposure to ionizing radiation, yielding possible alteration or loss of function, is highly dependent on the physiological state of the molecule upon irradiation.
The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.
Metal halide perovskites have emerged as materials of high interest for solar energy-to-electricity conversion, and in particular, the use of mixed-ion structures has led to high power conversion efficiencies and improved stability. For this reason, it is important to develop means to obtain atomic level understanding of the photoinduced behavior of these materials including processes such as photoinduced phase separation and ion migration. In this paper, we implement a new methodology combining visible laser illumination of a mixed-ion perovskite ((FAP-bI(3))(0.85)(MAPbBr(3))(0.15)) with the element specificity and chemical sensitivity of core-level photoelectron spectroscopy. By carrying out measurements at a synchrotron beamline optimized for low X-ray fluxes, we are able to avoid sample changes due to X-ray illumination and are therefore able to monitor what sample changes are induced by visible illumination only. We find that laser illumination causes partially reversible chemistry in the surface region, including enrichment of bromide at the surface, which could be related to a phase separation into bromide- and iodide-rich phases. We also observe a partially reversible formation of metallic lead in the perovskite structure. These processes occur on the time scale of minutes during illumination. The presented methodology has a large potential for understanding light-induced chemistry in photoactive materials and could specifically be extended to systematically study the impact of morphology and composition on the photostability of metal halide perovskites.
We report on light sensitive microgel particles that can change their volume reversibly in response to illumination with light of different wavelengths. To make the anionic microgels photosensitive we add surfactants with a positively charged polyamine head group and an azobenzene containing tail. Upon illumination, azobenzene undergoes a reversible photo-isomerization reaction from a trans- to a cis-state accompanied by a change in the hydrophobicity of the surfactant. Depending on the isomerization state, the surfactant molecules are either accommodated within the microgel (trans- state) resulting in its shrinkage or desorbed back into water (cis-isomer) letting the microgel swell. We have studied three surfactants differing in the number of amino groups, so that the number of charges of the surfactant head varies between 1 and 3. We have found experimentally and theoretically that the surfactant concentration needed for microgel compaction increases with decreasing number of charges of the head group. Utilization of polyamine azobenzene containing surfactants for the light triggered remote control of the microgel size opens up a possibility for applications of light responsive microgels as drug carriers in biology and medicine.
We report on light sensitive microgel particles that can change their volume reversibly in response to illumination with light of different wavelengths. To make the anionic microgels photosensitive we add surfactants with a positively charged polyamine head group and an azobenzene containing tail. Upon illumination, azobenzene undergoes a reversible photo-isomerization reaction from a trans- to a cis-state accompanied by a change in the hydrophobicity of the surfactant. Depending on the isomerization state, the surfactant molecules are either accommodated within the microgel (trans-state) resulting in its shrinkage or desorbed back into water (cis-isomer) letting the microgel swell. We have studied three surfactants differing in the number of amino groups, so that the number of charges of the surfactant head varies between 1 and 3. We have found experimentally and theoretically that the surfactant concentration needed for microgel compaction increases with decreasing number of charges of the head group. Utilization of polyamine azobenzene containing surfactants for the light triggered remote control of the microgel size opens up a possibility for applications of light responsive microgels as drug carriers in biology and medicine.
This study focuses on comparing physical properties of photoisomers of an azobenzene star with benzene-1,3,5-tricarboxamide core. Three azobenzene arms of the molecule undergo a reversible trans-cis isomerization upon UV-vis light illumination giving rise to multiple states from the planar all-trans one, via two mixed states to the kinked all-cis isomer. Employing density functional theory, we characterize the structural and photophysical properties of each state indicating a role the planar core plays in the coupling between azobenzene chromophores. To characterize the light-triggered switching of solvophilicity/solvophobicity of the star, the difference in solvation free energy is calculated for the transfer of an azobenzene star from its gas phase to implicit or explicit solvents. For the latter case, classical all-atom molecular dynamics simulations of aqueous solutions of azobenzene star are performed employing the polymer consistent force field to shed light on the thermodynamics of explicit hydration as a function of the isomerization state and on the structuring of water around the star. From the analysis of two contributions to the free energy of hydration, the nonpolar van der Waals and the electrostatic terms, it is concluded that isomerization specificity largely determines the polarity of the molecule and the solute-solvent electrostatic interactions. This convertible hydrophilicity/hydrophobicity together with readjustable occupied volume and the surface area accessible to water, affects the self-assembly/disassembly of the azobenzene star with a flat core triggered by light.
We report on a photo-assisted adsorption of gold nanoparticles on a silicon substrate studied using atomic-force microscopy and secondary ion mass-spectrometry. Depending on a silicon conductivity type (n-Si or p-Si), the amount of photo-assisted adsorbed gold nanoparticles either increases (n-Si) or decreases (p-Si) on irradiation. In addition, the impacts of a cationic polyelectrolyte monolayer and adsorption time were also revealed. The polyelectrolyte layer enhances the adsorption of the gold nanoparticles but decreases the influence of light. The results of the photo-assisted adsorption on two types of silicon wafer were explained by electron processes at the substrate/solution interface.
This work was supported by the German-Russian Interdisciplinary Science Center (G-RISC) funded by the German Federal Foreign Office via the German Academic Exchange Service (DAAD), Project No. P-2014b-1, and Russian foundation for basic research, Project No. 16-08-00524_a.
The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.
The femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort time-scale.
Observational and computational extragalactic astrophysics are two fields of research that study a similar subject from different perspectives. Observational extragalactic astrophysics aims, by recovering the spectral energy distribution of galaxies at different wavelengths, to reliably measure their properties at different cosmic times and in a large variety of environments. Analyzing the light collected by the instruments, observers try to disentangle the different processes occurring in galaxies at the scales of galactic physics, as well as the effect of larger scale processes such as mergers and accretion, in order to obtain a consistent picture of galaxy formation and evolution. On the other hand, hydrodynamical simulations of galaxy formation in cosmological context are able to follow the evolution of a galaxy along cosmic time, taking into account both external processes such as mergers, interactions and accretion, and internal mechanisms such as feedback from Supernovae and Active Galactic Nuclei. Due to the great advances in both fields of research, we have nowadays available spectral and photometric information for a large number of galaxies in the Universe at different cosmic times, which has in turn provided important knowledge about the evolution of the Universe; at the same time, we are able to realistically simulate galaxy formation and evolution in large volumes of the Universe, taking into account the most relevant physical processes occurring in galaxies.
As these two approaches are intrinsically different in their methodology and in the information they provide, the connection between simulations and observations is still not fully established, although simulations are often used in galaxies' studies to interpret observations and assess the effect of the different processes acting on galaxies on the observable properties, and simulators usually test the physical recipes implemented in their hydrodynamical codes through the comparison with observations. In this dissertation we aim to better connect the observational and computational approaches in the study of galaxy formation and evolution, using the methods and results of one field to test and validate the methods and results of the other.
In a first work we study the biases and systematics in the derivation of the galaxy properties in observations. We post-process hydrodynamical cosmological simulations of galaxy formation to calculate the galaxies' Spectral Energy Distributions (SEDs) using different approaches, including radiative transfer techniques. Comparing the direct results of the simulations with the quantities obtained applying observational techniques to these synthetic SEDs, we are able to make an analysis of the biases intrinsic in the observational algorithms, and quantify their accuracy in recovering the galaxies' properties, as well as estimating the uncertainties affecting a comparison between simulations and observations when different approaches to obtain the observables are followed. Our results show that for some quantities such as the stellar ages, metallicities and gas oxygen abundances large differences can appear, depending on the technique applied in the derivation.
In a second work we compare a set of fifteen galaxies similar in mass to the Milky Way and with a quiet merger history in the recent past (hence expected to have properties close to spiral galaxies), simulated in a cosmological context, with data from the Sloan Digital Sky Survey (SDSS). We use techniques to obtain the observables as similar as possible to the ones applied in SDSS, with the aim of making an unbiased comparison between our set of hydrodynamical simulations and SDSS observations. We quantify the differences in the physical properties when these are obtained directly from the simulations without post-processing, or mimicking the SDSS observational techniques. We fit linear relations between the values derived directly from the simulations and following SDSS observational procedures, which in most of the cases have relatively high correlation, that can be easily used to more reliably compare simulations with SDSS data. When mimicking SDSS techniques, these simulated galaxies are photometrically similar to galaxies in the SDSS blue sequence/green valley, but have in general older ages, lower SFRs and metallicities compared to the majority of the spirals in the observational dataset.
In a third work, we post-process hydrodynamical simulations of galaxies with radiative transfer techniques, to generate synthetic data that mimic the properties of the CALIFA Integral Field Spectroscopy (IFS) survey. We reproduce the main characteristics of the CALIFA observations in terms of field of view and spaxel physical size, data format, point spread functions and detector noise. This 3-dimensional dataset is suited to be analyzed by the same algorithms applied to the CALIFA dataset, and can be used as a tool to test the ability of the observational algorithms in recovering the properties of the CALIFA galaxies. To this purpose, we also generate the resolved maps of the simulations' properties, calculated directly from the hydrodynamical snapshots, or from the simulated spectra prior to the addition of the noise.
Our work shows that a reliable connection between the models and the data is of crucial importance both to judge the output of galaxy formation codes and to accurately test the observational algorithms used in the analysis of galaxy surveys' data. A correct interpretation of observations will be particularly important in the future, in light of the several ongoing and planned large galaxy surveys that will provide the community with large datasets of properties of galaxies (often spatially-resolved) at different cosmic times, allowing to study galaxy formation physics at a higher level of detail than ever before. We have shown that neglecting the observational biases in the comparison between simulations and an observational dataset may move the simulations to different regions in the planes of the observables, strongly affecting the assessment of the correctness of the sub-resolution physical models implemented in galaxy formation codes, as well as the interpretation of given observational results using simulations.
Galaxies are among the most complex systems that can currently be modelled with a computer. A realistic simulation must take into account cosmology and gravitation as well as effects of plasma, nuclear, and particle physics that occur on very different time, length, and energy scales. The Milky Way is the ideal test bench for such simulations, because we can observe millions of its individual stars whose kinematics and chemical composition are records of the evolution of our Galaxy. Thanks to the advent of multi-object spectroscopic surveys, we can systematically study stellar populations in a much larger volume of the Milky Way. While the wealth of new data will certainly revolutionise our picture of the formation and evolution of our Galaxy and galaxies in general, the big-data era of Galactic astronomy also confronts us with new observational, theoretical, and computational challenges.
This thesis aims at finding new observational constraints to test Milky-Way models, primarily based on infra-red spectroscopy from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and asteroseismic data from the CoRoT mission. We compare our findings with chemical-evolution models and more sophisticated chemodynamical simulations. In particular we use the new powerful technique of combining asteroseismic and spectroscopic observations that allows us to test the time dimension of such models for the first time. With CoRoT and APOGEE (CoRoGEE) we can infer much more precise ages for distant field red-giant stars, opening up a new window for Galactic archaeology.
Another important aspect of this work is the forward-simulation approach that we pursued when interpreting these complex datasets and comparing them to chemodynamical models.
The first part of the thesis contains the first chemodynamical study conducted with the APOGEE survey. Our sample comprises more than 20,000 red-giant stars located within 6 kpc from the Sun, and thus greatly enlarges the Galactic volume covered with high-resolution spectroscopic observations. Because APOGEE is much less affected by interstellar dust extinction, the sample covers the disc regions very close to the Galactic plane that are typically avoided by optical surveys. This allows us to investigate the chemo-kinematic properties of the Milky Way's thin disc outside the solar vicinity. We measure, for the first time with high-resolution data, the radial metallicity gradient of the disc as a function of distance from the Galactic plane, demonstrating that the gradient flattens and even changes its sign for mid-plane distances greater than 1 kpc.
Furthermore, we detect a gap between the high- and low-[$\alpha$/Fe] sequences in the chemical-abundance diagram (associated with the thin and thick disc) that unlike in previous surveys can hardly be explained by selection effects. Using 6D kinematic information, we also present chemical-abundance diagrams cleaned from stars on kinematically hot orbits. The data allow us to confirm without doubt that the scale length of the (chemically-defined) thick disc is significantly shorter than that of the thin disc.
In the second part, we present our results of the first combination of asteroseismic and spectroscopic data in the context of Galactic Archaeology. We analyse APOGEE follow-up observations of 606 solar-like oscillating red giants in two CoRoT fields close to the Galactic plane. These stars cover a large radial range of the Galactic disc (4.5 kpc $\lesssim R_{\rm Gal}\lesssim15$ kpc) and a large age baseline (0.5 Gyr $\lesssim \tau\lesssim$ 13 Gyr), allowing us to study the age- and radius-dependence of the [$\alpha$/Fe] vs. [Fe/H] distributions. We find that the age distribution of the high-[$\alpha$/Fe] sequence appears to be broader than expected from a monolithically-formed old thick disc that stopped to form stars 10 Gyr ago. In particular, we discover a significant population of apparently young, [$\alpha$/Fe]-rich stars in the CoRoGEE data whose existence cannot be explained by standard chemical-evolution models. These peculiar stars are much more abundant in the inner CoRoT field LRc01 than in the outer-disc field LRc01, suggesting that at least part of this population has a chemical-evolution rather than a stellar-evolution origin, possibly due to a peculiar chemical-enrichment history of the inner disc. We also find that strong radial migration is needed to explain the abundance of super-metal-rich stars in the outer disc.
Finally, we use the CoRoGEE sample to study the time evolution of the radial metallicity gradient in the thin disc, an observable that has been the subject of observational and theoretical debate for more than 20 years. By dividing the CoRoGEE dataset into six age bins, performing a careful statistical analysis of the radial [Fe/H], [O/H], and [Mg/Fe] distributions, and accounting for the biases introduced by the observation strategy, we obtain reliable gradient measurements. The slope of the radial [Fe/H] gradient of the young red-giant population ($-0.058\pm0.008$ [stat.] $\pm0.003$ [syst.] dex/kpc) is consistent with recent Cepheid data. For the age range of $1-4$ Gyr, the gradient steepens slightly ($-0.066\pm0.007\pm0.002$ dex/kpc), before flattening again to reach a value of $\sim-0.03$ dex/kpc for stars with ages between 6 and 10 Gyr. This age dependence of the [Fe/H] gradient can be explained by a nearly constant negative [Fe/H] gradient of $\sim-0.07$ dex/kpc in the interstellar medium over the past 10 Gyr, together with stellar heating and migration. Radial migration also offers a new explanation for the puzzling observation that intermediate-age open clusters in the solar vicinity (unlike field stars) tend to have higher metallicities than their younger counterparts. We suggest that non-migrating clusters are more likely to be kinematically disrupted, which creates a bias towards high-metallicity migrators from the inner disc and may even steepen the intermediate-age cluster abundance gradient.