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This study investigates the effects of four multifunctional chain-extending cross-linkers (CECL) on the processability, mechanical performance, and structure of polybutylene adipate terephthalate (PBAT) and polylactic acid (PLA) blends produced using film blowing technology. The newly developed reference compound (M·VERA® B5029) and the CECL modified blends are characterized with respect to the initial properties and the corresponding properties after aging at 50 °C for 1 and 2 months. The tensile strength, seal strength, and melt volume rate (MVR) are markedly changed after thermal aging, whereas the storage modulus, elongation at the break, and tear resistance remain constant. The degradation of the polymer chains and crosslinking with increased and decreased MVR, respectively, is examined thoroughly with differential scanning calorimetry (DSC), with the results indicating that the CECL-modified blends do not generally endure thermo-oxidation over time. Further, DSC measurements of 25 µm and 100 µm films reveal that film blowing pronouncedly changes the structures of the compounds. These findings are also confirmed by dynamic mechanical analysis, with the conclusion that tris(2,4-di-tert-butylphenyl)phosphite barely affects the glass transition temperature, while with the other changes in CECL are seen. Cross-linking is found for aromatic polycarbodiimide and poly(4,4-dicyclohexylmethanecarbodiimide) CECL after melting of granules and films, although overall the most synergetic effect of the CECL is shown by 1,3-phenylenebisoxazoline.
In this paper, modeling of piston and generic type gas compressors for a globally convergent algorithm for solving stationary gas transport problems is carried out. A theoretical analysis of the simulation stability, its practical implementation and verification of convergence on a realistic gas network have been carried out. The relevance of the paper for the topics of the conference is defined by a significance of gas transport networks as an advanced application of simulation and modeling, including the development of novel mathematical and numerical algorithms and methods.
Solving transport network problems can be complicated by non-linear effects. In the particular case of gas transport networks, the most complex non-linear elements are compressors and their drives. They are described by a system of equations, composed of a piecewise linear ‘free’ model for the control logic and a non-linear ‘advanced’ model for calibrated characteristics of the compressor. For all element equations, certain stability criteria must be fulfilled, providing the absence of folds in associated system mapping. In this paper, we consider a transformation (warping) of a system from the space of calibration parameters to the space of transport variables, satisfying these criteria. The algorithm drastically improves stability of the network solver. Numerous tests on realistic networks show that nearly 100% convergence rate of the solver is achieved with this approach.
In this paper, an analysis of the error ellipsoid in the space of solutions of stationary gas transport problems is carried out. For this purpose, a Principal Component Analysis of the solution set has been performed. The presence of unstable directions is shown associated with the marginal fulfillment of the resistivity conditions for the equations of compressors and other control elements in gas networks. Practically, the instabilities occur when multiple compressors or regulators try to control pressures or flows in the same part of the network. Such problems can occur, in particular, when the compressors or regulators reach their working limits. Possible ways of resolving instabilities are considered.
The paper presents the topological reduction method applied to gas transport networks, using contraction of series, parallel and tree-like subgraphs. The contraction operations are implemented for pipe elements, described by quadratic friction law. This allows significant reduction of the graphs and acceleration of solution procedure for stationary network problems. The algorithm has been tested on several realistic network examples. The possible extensions of the method to different friction laws and other elements are discussed.
The general method of topological reduction for the network problems is presented on example of gas transport networks. The method is based on a contraction of series, parallel and tree-like subgraphs for the element equations of quadratic, power law and general monotone dependencies. The method allows to reduce significantly the complexity of the graph and to accelerate the solution procedure for stationary network problems. The method has been tested on a large set of realistic network scenarios. Possible extensions of the method have been described, including triangulated element equations, continuation of the equations at infinity, providing uniqueness of solution, a choice of Newtonian stabilizer for nearly degenerated systems. The method is applicable for various sectors in the field of energetics, including gas networks, water networks, electric networks, as well as for coupling of different sectors.
Photovoltaic (PV) power data are a valuable but as yet under-utilised resource that could be used to characterise global irradiance with unprecedented spatio-temporal resolution. The resulting knowledge of atmospheric conditions can then be fed back into weather models and will ultimately serve to improve forecasts of PV power itself. This provides a data-driven alternative to statistical methods that use post-processing to overcome inconsistencies between ground-based irradiance measurements and the corresponding predictions of regional weather models (see for instance Frank et al., 2018). This work reports first results from an algorithm developed to infer global horizontal irradiance as well as atmospheric optical properties such as aerosol or cloud optical depth from PV power measurements.
The temperature of photovoltaic modules is modelled as a dynamic function of ambient temperature, shortwave and longwave irradiance and wind speed, in order to allow for a more accurate characterisation of their efficiency. A simple dynamic thermal model is developed by extending an existing parametric steady-state model using an exponential smoothing kernel to include the effect of the heat capacity of the system. The four parameters of the model are fitted to measured data from three photovoltaic systems in the Allgäu region in Germany using non-linear optimisation. The dynamic model reduces the root-mean-square error between measured and modelled module temperature to 1.58 K on average, compared to 3.03 K for the steady-state model, whereas the maximum instantaneous error is reduced from 20.02 to 6.58 K.
This dataset contains data from two measurement campaigns in autumn 2018 and summer 2019 that were part of the BMWi project "MetPVNet", and serve as a supplement to the paper "Dynamic model of photovoltaic module temperature as a function of atmospheric conditions", published in the special edition of "Advances in Science and Research", the proceedings of the 19th EMS Annual Meeting: European Conference for Applied Meteorology and Climatology 2019.
Data are resampled to one minute, and include:
PV module temperature
Ambient temperature
Plane-of-array irradiance
Windspeed
Atmospheric thermal emission
The data were used for the dynamic temperature model, as presented in the paper
In view of the rapid growth of solar power installations worldwide, accurate forecasts of photovoltaic (PV) power generation are becoming increasingly indispensable for the overall stability of the electricity grid. In the context of household energy storage systems, PV power forecasts contribute towards intelligent energy management and control of PV-battery systems, in particular so that self-sufficiency and battery lifetime are maximised. Typical battery control algorithms require day-ahead forecasts of PV power generation, and in most cases a combination of statistical methods and numerical weather prediction (NWP) models are employed. The latter are however often inaccurate, both due to deficiencies in model physics as well as an insufficient description of irradiance variability.
The electricity grid of the future will be built on renewable energy sources, which are highly variable and dependent on atmospheric conditions. In power grids with an increasingly high penetration of solar photovoltaics (PV), an accurate knowledge of the incoming solar irradiance is indispensable for grid operation and planning, and reliable irradiance forecasts are thus invaluable for energy system operators. In order to better characterise shortwave solar radiation in time and space, data from PV systems themselves can be used, since the measured power provides information about both irradiance and the optical properties of the atmosphere, in particular the cloud optical depth (COD). Indeed, in the European context with highly variable cloud cover, the cloud fraction and COD are important parameters in determining the irradiance, whereas aerosol effects are only of secondary importance.
Solar photovoltaic power output is modulated by atmospheric aerosols and clouds and thus contains valuable information on the optical properties of the atmosphere. As a ground-based data source with high spatiotemporal resolution it has great potential to complement other ground-based solar irradiance measurements as well as those of weather models and satellites, thus leading to an improved characterisation of global horizontal irradiance. In this work several algorithms are presented that can retrieve global tilted and horizontal irradiance and atmospheric optical properties from solar photovoltaic data and/or pyranometer measurements. The method is tested on data from two measurement campaigns that took place in the Allgäu region in Germany in autumn 2018 and summer 2019, and the results are compared with local pyranometer measurements as well as satellite and weather model data. Using power data measured at 1 Hz and averaged to 1 min resolution along with a non-linear photovoltaic module temperature model, global horizontal irradiance is extracted with a mean bias error compared to concurrent pyranometer measurements of 5.79 W m−2 (7.35 W m−2) under clear (cloudy) skies, averaged over the two campaigns, whereas for the retrieval using coarser 15 min power data with a linear temperature model the mean bias error is 5.88 and 41.87 W m−2 under clear and cloudy skies, respectively.
During completely overcast periods the cloud optical depth is extracted from photovoltaic power using a lookup table method based on a 1D radiative transfer simulation, and the results are compared to both satellite retrievals and data from the Consortium for Small-scale Modelling (COSMO) weather model. Potential applications of this approach for extracting cloud optical properties are discussed, as well as certain limitations, such as the representation of 3D radiative effects that occur under broken-cloud conditions. In principle this method could provide an unprecedented amount of ground-based data on both irradiance and optical properties of the atmosphere, as long as the required photovoltaic power data are available and properly pre-screened to remove unwanted artefacts in the signal. Possible solutions to this problem are discussed in the context of future work.
Solar photovoltaic power output is modulated by atmospheric aerosols and clouds and thus contains valuable information on the optical properties of the atmosphere. As a ground-based data source with high spatiotemporal resolution it has great potential to complement other ground-based solar irradiance measurements as well as those of weather models and satellites, thus leading to an improved characterisation of global horizontal irradiance. In this work several algorithms are presented that can retrieve global tilted and horizontal irradiance and atmospheric optical properties from solar photovoltaic data and/or pyranometer measurements. Specifically, the aerosol (cloud) optical depth is inferred during clear sky (completely overcast) conditions. The method is tested on data from two measurement campaigns that took place in Allgäu, Germany in autumn 2018 and summer 2019, and the results are compared with local pyranometer measurements as well as satellite and weather model data. Using power data measured at 1 Hz and averaged to 1 minute resolution, the hourly global horizontal irradiance is extracted with a mean bias error compared to concurrent pyranometer measurements of 11.45 W m−2, averaged over the two campaigns, whereas for the retrieval using coarser 15 minute power data the mean bias error is 16.39 W m−2.
During completely overcast periods the cloud optical depth is extracted from photovoltaic power using a lookup table method based on a one-dimensional radiative transfer simulation, and the results are compared to both satellite retrievals as well as data from the COSMO weather model. Potential applications of this approach for extracting cloud optical properties are discussed, as well as certain limitations, such as the representation of 3D radiative effects that occur under broken cloud conditions. In principle this method could provide an unprecedented amount of ground-based data on both irradiance and optical properties of the atmosphere, as long as the required photovoltaic power data are available and are properly pre-screened to remove unwanted artefacts in the signal. Possible solutions to this problem are discussed in the context of future work.
In this contribution, we perform computer simulations to expedite the development of hydrogen storages based on metal hydride. These simulations enable in-depth analysis of the processes within the systems which otherwise could not be achieved. That is, because the determination of crucial process properties require measurement instruments in the setup which are currently not available. Therefore, we investigate the reliability of reaction values that are determined by a design of experiments.
Specifically, we first explain our model setup in detail. We define the mathematical terms to obtain insights into the thermal processes and reaction kinetics. We then compare the simulated results to measurements of a 5-gram sample consisting of iron-titanium-manganese (FeTiMn) to obtain the values with the highest agreement with the experimental data. In addition, we improve the model by replacing the commonly used Van’t-Hoff equation by a mathematical expression of the pressure-composition-isotherms (PCI) to calculate the equilibrium pressure.
Finally, the parameters’ accuracy is checked in yet another with an existing metal hydride system. The simulated results demonstrate high concordance with experimental data, which advocate the usage of approximated kinetic reaction properties by a design of experiments for further design studies. Furthermore, we are able to determine process parameters like the entropy and enthalpy.
The lattice Boltzmann method (LBM) is an efficient simulation technique for computational fluid mechanics and beyond. It is based on a simple stream-and-collide algorithm on Cartesian grids, which is easily compatible with modern machine learning architectures. While it is becoming increasingly clear that deep learning can provide a decisive stimulus for classical simulation techniques, recent studies have not addressed possible connections between machine learning and LBM. Here, we introduce Lettuce, a PyTorch-based LBM code with a threefold aim. Lettuce enables GPU accelerated calculations with minimal source code, facilitates rapid prototyping of LBM models, and enables integrating LBM simulations with PyTorch's deep learning and automatic differentiation facility. As a proof of concept for combining machine learning with the LBM, a neural collision model is developed, trained on a doubly periodic shear layer and then transferred to a different flow, a decaying turbulence. We also exemplify the added benefit of PyTorch's automatic differentiation framework in flow control and optimization. To this end, the spectrum of a forced isotropic turbulence is maintained without further constraining the velocity field.
When optimizing the process parameters of the acidic ethanolic organosolv process, the aim is usually to maximize the delignification and/or lignin purity. However, process parameters such as temperature, time, ethanol and catalyst concentration, respectively, can also be used to vary the structural properties of the obtained organosolv lignin, including the molecular weight and the ratio of aliphatic versus phenolic hydroxyl groups, among others. This review particularly focuses on these influencing factors and establishes a trend analysis between the variation of the process parameters and the effect on lignin structure. Especially when larger data sets are available, as for process temperature and time, correlations between the distribution of depolymerization and condensation reactions are found, which allow direct conclusions on the proportion of lignin's structural features, independent of the diversity of the biomass used. The newfound insights gained from this review can be used to tailor organosolv lignins isolated for a specific application.
Miscanthus x giganteus Stem Versus Leaf-Derived Lignins Differing in Monolignol Ratio and Linkage
(2019)
As a renewable, Miscanthus offers numerous advantages such as high photosynthesis activity (as a C4 plant) and an exceptional CO2 fixation rate. These properties make Miscanthus very attractive for industrial exploitation, such as lignin generation. In this paper, we present a systematic study analyzing the correlation of the lignin structure with the Miscanthus genotype and plant portion (stem versus leaf). Specifically, the ratio of the three monolignols and corresponding building blocks as well as the linkages formed between the units have been studied. The lignin amount has been determined for M. x giganteus (Gig17, Gig34, Gig35), M. nagara (NagG10), M. sinensis (Sin2), and M. robustus (Rob4) harvested at different time points (September, December, and April). The influence of the Miscanthus genotype and plant component (leaf vs. stem) has been studied to develop corresponding structure-property relationships (i.e., correlations in molecular weight, polydispersity, and decomposition temperature). Lignin isolation was performed using non-catalyzed organosolv pulping and the structure analysis includes compositional analysis, Fourier transform infradred (FTIR), ultraviolet/visible (UV-Vis), hetero-nuclear single quantum correlation nuclear magnetic resonsnce (HSQC-NMR), thermogravimetric analysis (TGA), and pyrolysis gaschromatography/mass spectrometry (GC/MS). Structural differences were found for stem and leaf-derived lignins. Compared to beech wood lignins, Miscanthus lignins possess lower molecular weight and narrow polydispersities (<1.5 Miscanthus vs. >2.5 beech) corresponding to improved homogeneity. In addition to conventional univariate analysis of FTIR spectra, multivariate chemometrics revealed distinct differences for aromatic in-plane deformations of stem versus leaf-derived lignins. These results emphasize the potential of Miscanthus as a low-input resource and a Miscanthus-derived lignin as promising agricultural feedstock.
Herein we report an update to ACPYPE, a Python3 tool that now properly converts AMBER to GROMACS topologies for force fields that utilize nondefault and nonuniform 1–4 electrostatic and nonbonded scaling factors or negative dihedral force constants. Prior to this work, ACPYPE only converted AMBER topologies that used uniform, default 1–4 scaling factors and positive dihedral force constants. We demonstrate that the updated ACPYPE accurately transfers the GLYCAM06 force field from AMBER to GROMACS topology files, which employs non-uniform 1–4 scaling factors as well as negative dihedral force constants. Validation was performed using β-d-GlcNAc through gas-phase analysis of dihedral energy curves and probability density functions. The updated ACPYPE retains all of its original functionality, but now allows the simulation of complex glycomolecular systems in GROMACS using AMBER-originated force fields. ACPYPE is available for download at https://github.com/alanwilter/acpype.