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SHEMAT-Suite: An open-source code for simulating flow, heat and species transport in porous media
(2020)
SHEMAT-Suite is a finite-difference open-source code for simulating coupled flow, heat and species transport in porous media. The code, written in Fortran-95, originates from geoscientific research in the fields of geothermics and hydrogeology. It comprises: (1) a versatile handling of input and output, (2) a modular framework for subsurface parameter modeling, (3) a multi-level OpenMP parallelization, (4) parameter estimation and data assimilation by stochastic approaches (Monte Carlo, Ensemble Kalman filter) and by deterministic Bayesian approaches based on automatic differentiation for calculating exact (truncation error-free) derivatives of the forward code.
Superparamagnetic iron oxide nanoparticles (SPION) are extensively used for magnetic resonance imaging (MRI) and magnetic particle imaging (MPI), as well as for magnetic fluid hyperthermia (MFH). We here describe a sequential centrifugation protocol to obtain SPION with well-defined sizes from a polydisperse SPION starting formulation, synthesized using the routinely employed co-precipitation technique. Transmission electron microscopy, dynamic light scattering and nanoparticle tracking analyses show that the SPION fractions obtained upon size-isolation are well-defined and almost monodisperse. MRI, MPI and MFH analyses demonstrate improved imaging and hyperthermia performance for size-isolated SPION as compared to the polydisperse starting mixture, as well as to commercial and clinically used iron oxide nanoparticle formulations, such as Resovist® and Sinerem®. The size-isolation protocol presented here may help to identify SPION with optimal properties for diagnostic, therapeutic and theranostic applications.
A further development of the Added-Mass-Method allows the combined representation of the effects of both soil-structure-interaction and fluid-structure interaction on a liquid-filled-tank in one model. This results in a practical method for describing the dynamic fluid pressure on the tank shell during joint movement. The fluid pressure is calculated on the basis of the tank's eigenform and the earthquake acceleration and represented by additional masses on the shell. The bearing on compliant ground is represented by replacement springs, which are calculated dependent on the local soil composition. The influence of the shear modulus of the compliant soil is clearly visible in the pressure curves and the stress distribution in the shell. The acceleration spectra are also dependent on soil stiffness. According to Eurocode-8 the acceleration spectra are determined for fixed soil-classes, instead of calculating the accelerations for each site in direct dependence on the soil composition. This leads to unrealistic sudden changes in the system's response. Therefore, earthquake spectra are calculated for different soil models in direct dependence of the shear modulus. Thus, both the acceleration spectra and the replacement springs match the soil composition. This enables a reasonable and consistent calculation of the system response for the actual conditions at each site.
In the study, the process chain of additive manufacturing by means of powder bed fusion will be presented based on the material glass. In order to reliably process components additively, new concepts with different solutions were developed and investigated.
Compared to established metallic materials, the properties of glass materials differ significantly. Therefore, the process control was adapted to the material glass in the investigations. With extensive parameter studies based on various glass powders such as borosilicate glass and quartz glass, scientifically proven results on powder bed fusion of glass are presented. Based on the determination of the particle properties with different methods, extensive investigations are made regarding the melting behavior of glass by means of laser beams. Furthermore, the experimental setup was steadily expanded. In addition to the integration of coaxial temperature measurement and regulation, preheating of the building platform is of major importance. This offers the possibility to perform 3D printing at the transformation temperatures of the glass materials. To improve the component’s properties, the influence of a subsequent heat treatment was also investigated.
The experience gained was incorporated into a new experimental system, which allows a much better exploration of the 3D printing of glass. Currently, studies are being conducted to improve surface texture, building accuracy, and geometrical capabilities using three-dimensional specimen.
The contribution shows the development of research in the field of 3D printing of glass, gives an insight into the machine and process engineering as well as an outlook on the possibilities and applications.
There is a very large number of very important situations which can be modeled with nonlinear parabolic partial differential equations (PDEs) in several dimensions. In general, these PDEs can be solved by discretizing in the spatial variables and transforming them into huge systems of ordinary differential equations (ODEs), which are very stiff. Therefore, standard explicit methods require a large number of iterations to solve stiff problems. But implicit schemes are computationally very expensive when solving huge systems of nonlinear ODEs. Several families of Extrapolated Stabilized Explicit Runge-Kutta schemes (ESERK) with different order of accuracy (3 to 6) are derived and analyzed in this work. They are explicit methods, with stability regions extended, along the negative real semi-axis, quadratically with respect to the number of stages s, hence they can be considered to solve stiff problems much faster than traditional explicit schemes. Additionally, they allow the adaptation of the step length easily with a very small cost.
Two new families of ESERK schemes (ESERK3 and ESERK6) are derived, and analyzed, in this work. Each family has more than 50 new schemes, with up to 84.000 stages in the case of ESERK6. For the first time, we also parallelized all these new variable step length and variable number of stages algorithms (ESERK3, ESERK4, ESERK5, and ESERK6). These parallelized strategies allow to decrease times significantly, as it is discussed and also shown numerically in two problems. Thus, the new codes provide very good results compared to other well-known ODE solvers. Finally, a new strategy is proposed to increase the efficiency of these schemes, and it is discussed the idea of combining ESERK families in one code, because typically, stiff problems have different zones and according to them and the requested tolerance the optimum order of convergence is different.
Stahlbau 2
(2020)
Nacre-mimetic nanocomposites based on high fractions of synthetic high-aspect-ratio nanoclays in combination with polymers are continuously pushing boundaries for advanced material properties, such as high barrier against oxygen, extraordinary mechanical behavior, fire shielding, and glass-like transparency. Additionally, they provide interesting model systems to study polymers under nanoconfinement due to the well-defined layered nanocomposite arrangement. Although the general behavior in terms of forming such layered nanocomposite materials using evaporative self-assembly and controlling the nanoclay gallery spacing by the nanoclay/polymer ratio is understood, some combinations of polymer matrices and nanoclay reinforcement do not comply with the established models. Here, we demonstrate a thorough characterization and analysis of such an unusual polymer/nanoclay pair that falls outside of the general behavior. Poly(ethylene oxide) (PEO) and sodium fluorohectorite form nacre-mimetic, lamellar nanocomposites that are completely transparent and show high mechanical stiffness and high gas barrier, but there is only limited expansion of the nanoclay gallery spacing when adding increasing amounts of polymer. This behavior is maintained for molecular weights of PEO varied over four orders of magnitude and can be traced back to depletion forces. By careful investigation via X-ray diffraction and proton low-resolution solid-state NMR, we are able to quantify the amount of mobile and immobilized polymer species in between the nanoclay galleries and around proposed tactoid stacks embedded in a PEO matrix. We further elucidate the unusual confined polymer dynamics, indicating a relevant role of specific surface interactions.