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In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench and release the polymer chains at different loading conditions. These conditions allow for free or hindered shrinkage, respectively. We present the shrinkage and swelling behavior as well as the crystallization kinetics over up to 600 ns simulation time. We are able to precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influences crystallization and relaxation behavior. From our models, we determine the temperature dependent crystallization rate of polyethylene, including crystallization onset temperature.
The molecular weight properties of lignins are one of the key elements that need to be analyzed for a successful industrial application of these promising biopolymers. In this study, the use of 1H NMR as well as diffusion-ordered spectroscopy (DOSY NMR), combined with multivariate regression methods, was investigated for the determination of the molecular weight (Mw and Mn) and the polydispersity of organosolv lignins (n = 53, Miscanthus x giganteus, Paulownia tomentosa, and Silphium perfoliatum). The suitability of the models was demonstrated by cross validation (CV) as well as by an independent validation set of samples from different biomass origins (beech wood and wheat straw). CV errors of ca. 7–9 and 14–16% were achieved for all parameters with the models from the 1H NMR spectra and the DOSY NMR data, respectively. The prediction errors for the validation samples were in a similar range for the partial least squares model from the 1H NMR data and for a multiple linear regression using the DOSY NMR data. The results indicate the usefulness of NMR measurements combined with multivariate regression methods as a potential alternative to more time-consuming methods such as gel permeation chromatography.
Different analyses and feasibility studies have been conducted on the plant extracts of thyme (Thymus vulgaris), European horse chestnut (Aesculus hippocastanum), Nordmann fir (Abies nordmanniana), and snowdrop (Galanthus elwesii) to evaluate bio‐based alternatives to common petrol‐based stabilisers. For this purpose, in this study, plant extracts were incorporated into poly‐lactic acid films (PLA) at different concentrations. The films’ UV absorbance and migration into packed food was analysed via photometric assays (ABTS radical cation scavenging capacity assay, β‐carotene assay) and GC–MS analysis. Furthermore, the synergistic antioxidant effects of various combinations of extracts and isolated active compounds were determined. This way, antioxidant effects can be increased, allowing for a highly effective use of resources. All extracts were successfully incorporated into PLA films and showed notable photoabsorbing effects, while no migration risk was observed. Depending on extract combinations, high synergistic effects of up to 726% can be utilised to improve the effectiveness of bio‐based extracts. This applies particularly to tomato paste and Aesculus hippocastanum extracts, which overall show high synergistic and antioxidant effects in combination with each other and with isolated active compounds. The study shows that it is possible to create safe bio‐based antioxidant films which show even improved properties when using highlighted target combinations.
Because the robust and rapid determination of spoilage microorganisms is becoming increasingly important in industry, the use of IR microspectroscopy, and the establishment of robust and versatile chemometric models for data processing and classification, is gaining importance. To further improve the chemometric models, bacterial stress responses were induced, to study the effect on the IR spectra and to improve the chemometric model. Thus, in this work, nine important food-relevant microorganisms were subjected to eight stress conditions, besides the regular culturing as a reference. Spectral changes compared to normal growth conditions without stressors were found in the spectral regions of 900–1500 cm−1 and 1500–1700 cm−1. These differences might stem from changes in the protein secondary structure, exopolymer production, and concentration of nucleic acids, lipids, and polysaccharides. As a result, a model for the discrimination of the studied microorganisms at the genus, species and strain level was established, with an accuracy of 96.6%. This was achieved despite the inclusion of various stress conditions and times after incubation of the bacteria. In addition, a model was developed for each individual microorganism, to separate each stress condition or regular treatment with 100% accuracy.
Dental stem cells have been isolated from the medical waste of various dental tissues. They have been characterized by numerous markers, which are evaluated herein and differentiated into multiple cell types. They can also be used to generate cell lines and iPSCs for long-term in vitro research. Methods for utilizing these stem cells including cellular systems such as organoids or cell sheets, cell-free systems such as exosomes, and scaffold-based approaches with and without drug release concepts are reported in this review and presented with new pictures for clarification. These in vitro applications can be deployed in disease modeling and subsequent pharmaceutical research and also pave the way for tissue regeneration. The main focus herein is on the potential of dental stem cells for hard tissue regeneration, especially bone, by evaluating their potential for osteogenesis and angiogenesis, and the regulation of these two processes by growth factors and environmental stimulators. Current in vitro and in vivo publications show numerous benefits of using dental stem cells for research purposes and hard tissue regeneration. However, only a few clinical trials currently exist. The goal of this review is to pinpoint this imbalance and encourage scientists to pick up this research and proceed one step further to translation.
The analysis of used engine oils from industrial engines enables the study of engine wear and oil degradation in order to evaluate the necessity of oil changes. As the matrix composition of an engine oil strongly depends on its intended application, meaningful diagnostic oil analyses bear considerable challenges. Owing to the broad spectrum of available oil matrices, we have evaluated the applicability of using an internal standard and/or preceding sample digestion for elemental analysis of used engine oils via inductively coupled plasma optical emission spectroscopy (ICP OES). Elements originating from both wear particles and additives as well as particle size influence could be clearly recognized by their distinct digestion behaviour. While a precise determination of most wear elements can be achieved in oily matrix, the measurement of additives is performed preferably after sample digestion. Considering a dataset of physicochemical parameters and elemental composition for several hundred used engine oils, we have further investigated the feasibility of predicting the identity and overall condition of an unknown combustion engine using the machine learning system XGBoost. A maximum accuracy of 89.6% in predicting the engine type was achieved, a mean error of less than 10% of the observed timeframe in predicting the oil running time and even less than 4% for the total engine running time, based purely on common oil check data. Furthermore, obstacles and possibilities to improve the performance of the machine learning models were analysed and the factors that enabled the prediction were explored with SHapley Additive exPlanation (SHAP). Our results demonstrate that both the identification of an unknown engine as well as a lifetime assessment can be performed for a first estimation of the actual sample without requiring meticulous documentation.
Off-lattice Boltzmann methods increase the flexibility and applicability of lattice Boltzmann methods by decoupling the discretizations of time, space, and particle velocities. However, the velocity sets that are mostly used in off-lattice Boltzmann simulations were originally tailored to on-lattice Boltzmann methods. In this contribution, we show how the accuracy and efficiency of weakly and fully compressible semi-Lagrangian off-lattice Boltzmann simulations is increased by velocity sets derived from cubature rules, i.e. multivariate quadratures, which have not been produced by the Gauß-product rule. In particular, simulations of 2D shock-vortex interactions indicate that the cubature-derived degree-nine D2Q19 velocity set is capable to replace the Gauß-product rule-derived D2Q25. Likewise, the degree-five velocity sets D3Q13 and D3Q21, as well as a degree-seven D3V27 velocity set were successfully tested for 3D Taylor–Green vortex flows to challenge and surpass the quality of the customary D3Q27 velocity set. In compressible 3D Taylor–Green vortex flows with Mach numbers on-lattice simulations with velocity sets D3Q103 and D3V107 showed only limited stability, while the off-lattice degree-nine D3Q45 velocity set accurately reproduced the kinetic energy provided by literature.
Ghana suffers from frequent power outages, which can be compensated by off-grid energy solutions. Photovoltaic-hybrid systems become more and more important for rural electrification due to their potential to offer a clean and cost-effective energy supply. However, uncertainties related to the prediction of electrical loads and solar irradiance result in inefficient system control and can lead to an unstable electricity supply, which is vital for the high reliability required for applications within the health sector. Model predictive control (MPC) algorithms present a viable option to tackle those uncertainties compared to rule-based methods, but strongly rely on the quality of the forecasts. This study tests and evaluates (a) a seasonal autoregressive integrated moving average (SARIMA) algorithm, (b) an incremental linear regression (ILR) algorithm, (c) a long short-term memory (LSTM) model, and (d) a customized statistical approach for electrical load forecasting on real load data of a Ghanaian health facility, considering initially limited knowledge of load and pattern changes through the implementation of incremental learning. The correlation of the electrical load with exogenous variables was determined to map out possible enhancements within the algorithms. Results show that all algorithms show high accuracies with a median normalized root mean square error (nRMSE) <0.1 and differing robustness towards load-shifting events, gradients, and noise. While the SARIMA algorithm and the linear regression model show extreme error outliers of nRMSE >1, methods via the LSTM model and the customized statistical approaches perform better with a median nRMSE of 0.061 and stable error distribution with a maximum nRMSE of <0.255. The conclusion of this study is a favoring towards the LSTM model and the statistical approach, with regard to MPC applications within photovoltaic-hybrid system solutions in the Ghanaian health sector.