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Background: Human mesenchymal stem cells (hMSCs) have shown their multipotential including differentiating towards endothelial and smooth muscle cell lineages, which triggers a new interest for using hMSCs as a putative source for cardiovascular regenerative medicine. Our recent publication has shown for the first time that purinergic 2 receptors are key players during hMSC differentiation towards adipocytes and osteoblasts. Purinergic 2 receptors play an important role in cardiovascular function when they bind to extracellular nucleotides. In this study, the possible functional role of purinergic 2 receptors during MSC endothelial and smooth muscle differentiation was investigated. Methods and Results: Human MSCs were isolated from liposuction materials. Then, endothelial and smooth muscle-like cells were differentiated and characterized by specific markers via Reverse Transcriptase-PCR (RT-PCR), Western blot and immunochemical stainings. Interestingly, some purinergic 2 receptor subtypes were found to be differently regulated during these specific lineage commitments: P2Y4 and P2Y14 were involved in the early stage commitment while P2Y1 was the key player in controlling MSC differentiation towards either endothelial or smooth muscle cells. The administration of natural and artificial purinergic 2 receptor agonists and antagonists had a direct influence on these differentiations. Moreover, a feedback loop via exogenous extracellular nucleotides on these particular differentiations was shown by apyrase digest. Conclusions: Purinergic 2 receptors play a crucial role during the differentiation towards endothelial and smooth muscle cell lineages. Some highly selective and potent artificial purinergic 2 ligands can control hMSC differentiation, which might improve the use of adult stem cells in cardiovascular tissue engineering in the future.
Healing of large bone defects requires implants or scaffolds that provide structural guidance for cell growth, differentiation, and vascularization. In the present work, an agarose-hydroxyapatite composite scaffold was developed that acts not only as a 3D matrix, but also as a release system. Hydroxyapatite (HA) was incorporated into the agarose gels in situ in various ratios by a simple procedure consisting of precipitation, cooling, washing, and drying. The resulting gels were characterized regarding composition, porosity, mechanical properties, and biocompatibility. A pure phase of carbonated HA was identified in the scaffolds, which had pore sizes of up to several hundred micrometers. Mechanical testing revealed elastic moduli of up to 2.8 MPa for lyophilized composites. MTT testing on Lw35human mesenchymal stem cells (hMSCs) and osteosarcoma MG-63 cells proved the biocompatibility of the scaffolds. Furthermore, scaffolds were loaded with model drug compounds for guided hMSC differentiation. Different release kinetic models were evaluated for adenosine 5′-triphosphate (ATP) and suramin, and data showed a sustained release behavior over four days.
This work thoroughly investigates a semi-Lagrangian lattice Boltzmann (SLLBM) solver for compressible flows. In contrast to other LBM for compressible flows, the vertices are organized in cells, and interpolation polynomials up to fourth order are used to attain the off-vertex distribution function values. Differing from the recently introduced Particles on Demand (PoD) method , the method operates in a static, non-moving reference frame. Yet the SLLBM in the present formulation grants supersonic flows and exhibits a high degree of Galilean invariance. The SLLBM solver allows for an independent time step size due to the integration along characteristics and for the use of unusual velocity sets, like the D2Q25, which is constructed by the roots of the fifth-order Hermite polynomial. The properties of the present model are shown in diverse example simulations of a two-dimensional Taylor-Green vortex, a Sod shock tube, a two-dimensional Riemann problem and a shock-vortex interaction. It is shown that the cell-based interpolation and the use of Gauss-Lobatto-Chebyshev support points allow for spatially high-order solutions and minimize the mass loss caused by the interpolation. Transformed grids in the shock-vortex interaction show the general applicability to non-uniform grids.
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.
Background
Consumers rely heavily on online user reviews when shopping online and cybercriminals produce fake reviews to manipulate consumer opinion. Much prior research focuses on the automated detection of these fake reviews, which are far from perfect. Therefore, consumers must be able to detect fake reviews on their own. In this study we survey the research examining how consumers detect fake reviews online.
Methods
We conducted a systematic literature review over the research on fake review detection from the consumer-perspective. We included academic literature giving new empirical data. We provide a narrative synthesis comparing the theories, methods and outcomes used across studies to identify how consumers detect fake reviews online.
Results
We found only 15 articles that met our inclusion criteria. We classify the most often used cues identified into five categories which were (1) review characteristics (2) textual characteristics (3) reviewer characteristics (4) seller characteristics and (5) characteristics of the platform where the review is displayed.
Discussion
We find that theory is applied inconsistently across studies and that cues to deception are often identified in isolation without any unifying theoretical framework. Consequently, we discuss how such a theoretical framework could be developed.
Therapeutic Treatments for Osteoporosis-Which Combination of Pills Is the Best among the Bad?
(2022)
Osteoporosis is a chronical, systemic skeletal disorder characterized by an increase in bone resorption, which leads to reduced bone density. The reduction in bone mineral density and therefore low bone mass results in an increased risk of fractures. Osteoporosis is caused by an imbalance in the normally strictly regulated bone homeostasis. This imbalance is caused by overactive bone-resorbing osteoclasts, while bone-synthesizing osteoblasts do not compensate for this. In this review, the mechanism is presented, underlined by in vitro and animal models to investigate this imbalance as well as the current status of clinical trials. Furthermore, new therapeutic strategies for osteoporosis are presented, such as anabolic treatments and catabolic treatments and treatments using biomaterials and biomolecules. Another focus is on new combination therapies with multiple drugs which are currently considered more beneficial for the treatment of osteoporosis than monotherapies. Taken together, this review starts with an overview and ends with the newest approaches for osteoporosis therapies and a future perspective not presented so far.
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.
With the increasing demand for ultrapure water in the pharmaceutical and semiconductor industry, the need for precise measuring instruments for those applications is also growing. One critical parameter of water quality is the amount of total organic carbon (TOC). This work presents a system that uses the advantage of the increased oxidation power achieved with UV/O3 advanced oxidation process (AOP) for TOC measurement in combination with a significant miniaturization compared to the state of the art. The miniaturization is achieved by using polymer-electrolyte membrane (PEM) electrolysis cells for ozone generation in combination with UV-LEDs for irradiation of the measuring solution, as both components are significantly smaller than standard equipment. Conductivity measurement after oxidation is the measuring principle and measurements were carried out in the TOC range between 10 and 1000 ppb TOC. The suitability of the system for TOC measurement is demonstrated using the oxidation by ozonation combined with UV irradiation of defined concentrations of isopropyl alcohol (IPA).
The number of studies on work breaks and the importance of this subject is growing rapidly, with research showing that work breaks increase employees’ wellbeing and performance and workplace safety. However, comparing the results of work break research is difficult since the study designs and methods are heterogeneous and there is no standard theoretical model for work breaks. Based on a systematic literature search, this scoping review included a total of 93 studies on experimental work break research conducted over the last 30 years. This scoping review provides a first structured evaluation regarding the underlying theoretical framework, the variables investigated, and the measurement methods applied. Studies using a combination of measurement methods from the categories “self-report measures,” “performance measures,” and “physiological measures” are most common and to be preferred in work break research. This overview supplies important information for ergonomics researchers allowing them to design work break studies with a more structured and stronger theory-based approach. A standard theoretical model for work breaks is needed in order to further increase the comparability of studies in the field of experimental work break research in the future.
This research studies in detail four different assays, namely DPPH (2,2-diphenyl-1-picrylhydrazyl), ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)), FRAP (ferric ion reducing antioxidant potential) and FC (Folin-Ciocalteu), to determine the antioxidant capacity of standard substances as well as 50 organosolv lignins, and two kraft lignins. The coefficient of variation was determined for each method and was lowest for ABTS and highest for DPPH. The best correlation was found for FRAP and FC, which both rely on a single electron transfer mechanism. A good correlation between ABTS, FRAP and FC, respectively, could be observed, even though ABTS relies on a more complex reaction mechanism. The DPPH assay merely correlates with the others, implying that it reflects different antioxidative attributes due to a different reaction mechanism. Lignins obtained from paulownia and silphium have been investigated for the first time regarding their antioxidant capacity. Paulownia lignin is in the same range as beech wood lignin, while silphium lignin resembles wheat straw lignin. Miscanthus lignin is an exception from the grass lignins and possesses a significantly higher antioxidant capacity. All lignins possess a good antioxidant capacity and thus are promising candidates for various applications, e. g. as additives in food packaging or for biomedical purposes.
This paper addresses long-term historical changes in solar irradiance in West Africa (3 to 20° N and 20° W to 16° E) and the implications for photovoltaic systems. Here, we use satellite irradiance (Surface Solar Radiation Data Set – Heliosat, Edition 2.1 – SARAH-2.1) and temperature data from a reanalysis (ERA5) to derive photovoltaic yields. Based on 35 years of data (1983–2017), the temporal and regional variability as well as long-term trends in global and direct horizontal irradiance are analyzed. Furthermore, a detailed time series analysis is undertaken at four locations. According to the high spatial resolution SARAH-2.1 data record (0.05°×0.05°), solar irradiance is largest (up to a 300 W m−2 daily average) in the Sahara and the Sahel zone with a positive trend (up to 5 W m−2 per decade) and a lower temporal variability (<75 W m−2 between 1983 and 2017 for daily averages). In contrast, the solar irradiance is lower in southern West Africa (between 200 W m−2 and 250 W m−2) with a negative trend (up to −5 W m−2 per decade) and a higher temporal variability (up to 150 W m−2). The positive trend in the north is mostly connected to the dry season, whereas the negative trend in the south occurs during the wet season. Both trends show 95 % significance. Photovoltaic (PV) yields show a strong meridional gradient with the lowest values of around 4 kWh kWp−1 in southern West Africa and values of more than 5.5 kWh kWp−1 in the Sahara and Sahel zone.
Atmospheric aerosols affect the power production of solar energy systems. Their impact depends on both the atmospheric conditions and the solar technology employed. By being a region with a lack in power production and prone to high solar insolation, West Africa shows high potential for the application of solar power systems. However, dust outbreaks, containing high aerosol loads, occur especially in the Sahel, located between the Saharan desert in the north and the Sudanian Savanna in the south. They might affect the whole region for several days with significant effects on power generation. This study investigates the impact of atmospheric aerosols on solar energy production for the example year 2006 making use of six well instrumented sites in West Africa. Two different solar power technologies, a photovoltaic (PV) and a parabolic through (PT) power plant, are considered. The daily reduction of solar power due to aerosols is determined over mostly clear-sky days in 2006 with a model chain combining radiative transfer and technology specific power generation. For mostly clear days the local daily reduction of PV power (at alternating current) (PVAC) and PT power (PTP) due to the presence of aerosols lies between 13 % and 22 % and between 22 % and 37 %, respectively. In March 2006 a major dust outbreak occurred, which serves as an example to investigate the impact of an aerosol extreme event on solar power. During the dust outbreak, daily reduction of PVAC and PTP of up to 79 % and 100 % occur with a mean reduction of 20 % to 40 % for PVAC and of 32 % to 71 % for PTP during the 12 days of the event.
Electrical signal transmission in power electronic devices takes place through high-purity aluminum bonding wires. Cyclic mechanical and thermal stresses during operation lead to fatigue loads, resulting in premature failure of the wires, which cannot be reliably predicted. The following work presents two fatigue lifetime models calibrated and validated based on experimental fatigue results of an aluminum bonding wire and subsequently transferred and applied to other wire types. The lifetime modeling of Wöhler curves for different load ratios shows good but limited applicability for the linear model. The model can only be applied above 10,000 cycles and within the investigated load range of R = 0.1 to R = 0.7. The nonlinear model shows very good agreement between model prediction and experimental results over the entire investigated cycle range. Furthermore, the predicted Smith diagram is not only consistent in the investigated load range but also in the extrapolated load range from R = −1.0 to R = 0.8. A transfer of both model approaches to other wire types by using their tensile strengths can be implemented as well, although the nonlinear model is more suitable since it covers the entire load and cycle range.
In young adulthood, important foundations are laid for health later in life. Hence, more attention should be paid to the health measures concerning students. A research field that is relevant to health but hitherto somewhat neglected in the student context is the phenomenon of presenteeism. Presenteeism refers to working despite illness and is associated with negative health and work-related effects. The study attempts to bridge the research gap regarding students and examines the effects of and reasons for this behavior. The consequences of digital learning on presenteeism behavior are moreover considered. A student survey (N = 1036) and qualitative interviews (N = 11) were conducted. The results of the quantitative study show significant negative relationships between presenteeism and health status, well-being, and ability to study. An increased experience of stress and a low level of detachment as characteristics of digital learning also show significant relationships with presenteeism. The qualitative interviews highlighted the aspect of not wanting to miss anything as the most important reason for presenteeism. The results provide useful insights for developing countermeasures to be easily integrated into university life, such as establishing fixed learning partners or the use of additional digital learning material.
Background: Since presenteeism is related to numerous negative health and work-related effects, measures are required to reduce it. There are initial indications that how an organization deals with health has a decisive influence on employees’ presenteeism behavior.
Aims: The concept of health-promoting collaboration was developed on the basis of these indications. As an extension of healthy leadership it includes not only the leader but also co-workers. In modern forms of collaboration, leaders cannot be assigned sole responsibility for employees’ health, since the leader is often hardly visible (digital leadership) or there is no longer a clear leader (shared leadership). The study examines the concept of health-promoting collaboration in relation to presenteeism. Relationships between health-promoting collaboration, well-being and work ability are also in focus, regarding presenteeism as a mediator.
Methods: The data comprise the findings of a quantitative survey of 308 employees at a German university of applied sciences. Correlation and mediator analyses were conducted.
Results: The results show a significant negative relationship between health-promoting collaboration and presenteeism. Significant positive relationships were found between health-promoting collaboration and both well-being and work ability. Presenteeism was identified as a mediator of these relationships.
Conclusion: The relevance of health-promoting collaboration in reducing presenteeism was demonstrated and various starting points for practice were proposed. Future studies should investigate further this newly developed concept in relation to presenteeism.
Due to global ecological and economic challenges that have been correlated to the transition from fossil-based to renewable resources, fundamental studies are being performed worldwide to replace fossil fuel raw materials in plastic production. One aspect of current research is the development of lignin-derived polyols to substitute expensive fossil-based polyol components for polyurethane and polyester production. This article describes the synthesis of bioactive lignin-based polyurethane coatings using unmodified and demethylated Kraft lignins. Demethylation was performed to enhance the reaction selectivity toward polyurethane formation. The antimicrobial activity was tested according to a slightly modified standard test (JIS Z 2801:2010). Besides effects caused by the lignins themselves, triphenylmethane derivatives (brilliant green and crystal violet) were used as additional antimicrobial substances. Results showed increased antimicrobial capacity against Staphylococcus aureus. Furthermore, the coating color could be varied from dark brown to green and blue, respectively.
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.
Discrimination of Stressed and Non-Stressed Food-Related Bacteria Using Raman-Microspectroscopy
(2022)
As the identification of microorganisms becomes more significant in industry, so does the utilization of microspectroscopy and the development of effective chemometric models for data analysis and classification. Since only microorganisms cultivated under laboratory conditions can be identified, but they are exposed to a variety of stress factors, such as temperature differences, there is a demand for a method that can take these stress factors and the associated reactions of the bacteria into account. Therefore, bacterial stress reactions to lifetime conditions (regular treatment, 25 °C, HCl, 2-propanol, NaOH) and sampling conditions (cold sampling, desiccation, heat drying) were induced to explore the effects on Raman spectra in order to improve the chemometric models. As a result, in this study nine food-relevant bacteria were exposed to seven stress conditions in addition to routine cultivation as a control. Spectral alterations in lipids, polysaccharides, nucleic acids, and proteins were observed when compared to normal growth circumstances without stresses. Regardless of the involvement of several stress factors and storage times, a model for differentiating the analyzed microorganisms from genus down to strain level was developed. Classification of the independent training dataset at genus and species level for Escherichia coli and at strain level for the other food relevant microorganisms showed a classification rate of 97.6%.
Many students approaching adulthood often choose high-calorie food products. Concurrently, health interventions applied during this life phase can potentially lead to a healthier lifestyle. Nudge health interventions in experimental cafeteria settings have been found to improve eating behavior effectively, yet research in real-world settings is lacking. Accepting nudges as health interventions impacts nudge effectiveness. The present study applies a pretest–posttest design for a period of three consecutive weeks (no nudge, nudge, no nudge), testing the effectiveness of the so-called Giacometti cue on the number of calories purchased in a real-world cafeteria. Students were exposed to the nudge during the intervention week when entering the cafeteria and when choosing their meals. After purchasing a meal, their choice was recorded, and they completed a questionnaire. The Giacometti cue immediately reduced the number of calories purchased (comparing weeks one and two). After nudge removal, an effect was identified, increasing the number of calories purchased (comparing weeks two and three). Contrary to expectations, higher nudge acceptance resulted in more calories purchased. Neither awareness of the nudge’s presence when buying food nor the interaction between acceptance and awareness played a role. We explore potential explanations for the Giacometti cue’s effects.
Background: Coniferous woods (Abies nordmanniana (Stev.) Spach, Abies procera Rehd, Picea abies (L.) H.Karst, and Picea pungens Engelm.) could contain useful secondary metabolites to produce sustainable packaging materials, e.g., by substitution of harmful petrol-based additives in plastic packaging. This study aims to characterise the antioxidant and light-absorbing properties and ingredients of different coniferous wood extracts with regard to different plant fragments and drying conditions. Furthermore, the valorisation of used Christmas trees is evaluated. Methods: Different drying and extraction techniques were applied with the extracts being characterised by determining the total phenolic content (TPC), total antioxidant capacity (TAC), and absorbance in the ultraviolet range (UV). Gas chromatography coupled with mass spectrometry (GC-MS) and an acid–butanol assay (ABA) were used to characterise the extract constituents. Results: All the extracts show a considerably high UV absorbance while interspecies differences did occur. All the fresh and some of the dried biomass extracts reached utilisable TAC and TPC values. A simplified extraction setup for industrial application is evaluated; comparable TAC results could be reached with modifications. Conclusion: Coniferous woods are a promising renewable resource for preparation of sustainable antioxidants and photostabilisers. This particularly applies to Christmas trees used for up to 12 days. After extraction, the biomass can be fully valorised by incorporation in paper packaging.
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.
Vehicle emissions have been identified as a cause of air pollution and one of the major reasons why air quality in many large German cities such as Berlin, Bonn, Hamburg, Cologne or Munich does not meet EU-wide limits. As a result, in the recent past, judicial driving bans on diesel vehicles have been imposed in many places since those vehicles emit critical pollutant groups. For the increasing urban population, the challenge is whether and how a change of the modal split in favor of the more environmentally and climate-friendly public transport can be achieved.
This paper presents the case of the Federal City of Bonn, one of five model cities sponsored by the German federal government that are testing measures to reduce traffic-related pollutant emissions by expanding the range of public transport services on offer. We present the results of a quantitative survey (N = 14,296) performed in the Bonn/Rhein-Sieg area and the neighboring municipalities as well as the ensuing logistic regressions confirming that a change in individual mobility behavior in favor of public transport is possible through expanding services. Our results show that individual traffic could be reduced, especially on the city's main traffic axes. To sustainably improve air quality, such services must be made permanently available.
The transport sector is a major source of air pollution and thus a major contributor to the changing climate. As a result, in the recent past, driving bans have been imposed on cars with critical pollutant groups. As an international UN campus and self-proclaimed climate capital, the Federal City of Bonn declared a climate emergency in 2019 and participated in a federally funded “Lead City” project to optimise air quality. A key goal of the project is to reduce private motorised transport and strengthen public transport. Among the implemented measures, a “climate ticket” was introduced in 2019 whereby consumers could purchase an annual 365 € ticket for all local public transport. This paper reports on an analysis of that ticket’s changes in travel behavior.
A quantitative survey (n = 1,315) of the climate ticket users as well as the multiple regressions confirm that the climate ticket attracted more customers to the buses and trams and that a modal shift for the period of the measure was recognisable. The multiple regressions showed that the ticket was perceived significantly more positively by full-time employed users than by unemployed people. The results also show that, in addition to the price, it is essential that travel time and reliability are ensured. Furthermore, the eligible groups of people, the area of coverage, and good connecting services should be extended. To sustainably improve air quality, this type of mobility service must be optimised and introduced on a permanent basis.
This study investigates the initial stage of the thermo-mechanical crystallization behavior for uni- and biaxially stretched polyethylene. The models are based on a mesoscale molecular dynamics approach. We take constraints that occur in real-life polymer processing into account, especially with respect to the blowing stage of the extrusion blow-molding process. For this purpose, we deform our systems using a wide range of stretching levels before they are quenched. We discuss the effects of the stretching procedures on the micro-mechanical state of the systems, characterized by entanglement behavior and nematic ordering of chain segments. For the cooling stage, we use two different approaches which allow for free or hindered shrinkage, respectively. During cooling, crystallization kinetics are monitored: We precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influence crystallization behavior. Our models reveal that the main stretching direction dominates microscopic states of the different systems. We are able to show that crystallization mainly depends on the (dis-)entanglement behavior. Nematic ordering plays a secondary role.
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.