Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space

Abstract

The use of modern data science has recently emerged as a promising new path to tackling the complex challenges involved in the creation of next-generation chemistry and materials. However, despite the appeal of this potentially transformative development, the chemistry community has yet to incorporate it as a central tool in every-day work. Our research program is designed to enable and advance this emerging research approach. It is centred around the creation of a software ecosystem that brings together physics-based modelling, high-throughput in silico screening and data analytics (i.e. the use of machine learning and informatics for the validation, mining and modelling of chemical data). This cyberinfrastructure is devised to offer a comprehensive set of data science techniques and tools as well as a general-purpose scope to make it as versatile and widely applicable as possible. It also emphasises user-friendliness to make it accessible to the community at large. It thus provides the means for the large-scale exploration of chemical space and for a better understanding of the hidden mechanisms that determine the properties of complex chemical systems. Such insights can dramatically accelerate, streamline and ultimately transform the way chemical research is conducted. Aside from serving as a production-level tool, our cyberinfrastructure is also designed to facilitate and assess methodological innovation. Both the software and method development work are driven by concrete molecular design problems, which also allow us to assess the efficacy of the overall cyberinfrastructure.     

Comparative life cycle assessment of electric motors with different efficiency classes: a deep dive into the trade-offs between the life cycle stages in ecodesign context

Purpose

Current ecodesign instruments usually focus on improving single life cycle stages, like the energy efficiency classes for motors put on the European market, which focus on the use stage. Resulting trade-offs between the life cycle stages are however often not integrated properly, like for instance trade-offs between manufacturing stage and use stage. The goal of this study was to evaluate the trade-offs between the additional efforts of producing energy-efficient motors (achieved, e.g., via different materials for certain components) and the advantages gained from the improved efficiency in operation.

Methods

For this case study, a life cycle assessment methodology according to ISO 14040/44 was applied for the whole life cycle (cradle to grave) of three electric motors, each from a different efficiency class, and one serving as baseline. The motors under study have the following specifications in common: asynchronous technology, 110 kW nominal power, cast iron series, and 4-poles. To evaluate the use stage, two different operational profiles were studied for 20 years’ service life.

Results and discussion

The results clearly indicated the dominance of the use stage in the motors’ life cycles and that an increase in efficiency pays off environmentally within the first month of operation in the applied load-time profiles. The dominating environmental impact categories, like ionizing radiation and global warming potential, relate to the consumption of electricity. The study results indicated also that the increase of the analyzed motors’ efficiency encompasses trade-offs between the stages materials, manufacturing, and end-of-life versus the use stage in regard to toxicity and (metal) resource depletion aspects, i.e., a burden shifting between energy-related impacts and the toxicity- and resource depletion-related impacts.

Conclusions

In the analyzed study set-ups, including the modeled energy generation scenarios for Europe in 2050, an environmental break-even is achieved in less than a month in all impact categories except for human toxicity. Thus, the further improvement of energy efficiency of drive systems is and will stay a central ecodesign lever. However, toxicity and resource depletion trade-offs should be considered carefully within decision support and decision-making, and further research on related characterization models is necessary. Further, it is concluded that the load-time profile as well as the motors’ service life have a high influence, and therefore, designing drive systems in context with the application seems to be an important approach to facilitate ecodesign.

     

Vascular smooth muscle cell proliferation as a therapeutic target. Part 2: Natural products inhibiting proliferation

Many natural products have been so far tested regarding their potency to inhibit vascular smooth muscle cell proliferation, a process involved in atherosclerosis, pulmonary hypertension and restenosis. Compounds studied in vitro and in vivo as VSMC proliferation inhibitors include, for example indirubin-3′-monoxime, resveratrol, hyperoside, plumericin, pelargonidin, zerumbone and apamin. Moreover, taxol and rapamycin, the most prominent compounds applied in drug-eluting stents to counteract restenosis, are natural products. Numerous studies show that natural products have proven to yield effective inhibitors of vascular smooth muscle cell proliferation and ongoing research effort might result in the discovery of further clinically relevant compounds.     

Mediatietherapie bij ouderen met een persoonlijkheidsstoornis: Een verpleegkundige benadering

Behavioural counselling by nurses can enhance quality of life in elderly with a personality disorder. Although nurses have a crucial role in day-to-day treatment, there is a lack of evidence-based approaches. Based on the cognitive therapy, the treatment protocol Cognitive Model for Behavioural Interventions (CoMBI) provides an alternative nursing approach for personality disorders.     

Device Characteristics of an 11.4% CZTSe Solar Cell Fabricated from Sputtered Precursors

Kesterite is an attractive material for absorber layers in thin film photovoltaics. Solar cells based on kesterite have shown a substantial progress over the last decade; nevertheless, further improvements in device efficiency are pending due to the open‐circuit voltage (V_oc) deficit (i.e., difference between the maximum V _oc that can be achieved according to Shockley–Queisser limit and actual V _oc from the device). In this study, the optoelectronic properties of the author's internal record Cu₂ZnSnSe₄ solar cell, which shows a power conversion efficiency of 11.4%, are presented. The device measurements reveal a V_oc deficit of 337 mV, which is one of the lowest V _oc deficits in the literature. Moreover, an unusual behavior for kesterite is observed: (i) photon energy of the photoluminescence emission and (ii) the extrapolated V _oc for 0 K are both matching the band gap region of the absorber. These results indicate a significant improvement in the recombination characteristics and absorber quality in comparison to other kesterite devices in literature.     

Impact of Triplet Excited States on the Open‐Circuit Voltage of Organic Solar Cells

The best organic solar cells (OSCs) achieve comparable peak external quantum efficiencies and fill factors as conventional photovoltaic devices. However, their voltage losses are much higher, in particular those due to nonradiative recombination. To investigate the possible role of triplet states on the donor or acceptor materials in this process, model systems comprising Zn‐ and Cu‐phthalocyanine (Pc), as well as fluorinated versions of these donors, combined with C₆₀ as acceptor are studied. Fluorination allows tuning the energy level alignment between the lowest energy triplet state (T₁) and the charge‐transfer (CT) state, while the replacement of Zn by Cu as the central metal in the Pcs leads to a largely enhanced spin–orbit coupling. Only in the latter case, a substantial influence of the triplet state on the nonradiative voltage losses is observed. In contrast, it is found that for a large series of typical OSC materials, the relative energy level alignment between T₁ and the CT state does not substantially affect nonradiative voltage losses.     

Land Use Alters the Drought Responses of Productivity and CO<Subscript>2</Subscript> Fluxes in Mountain Grassland

Climate extremes and land-use changes can have major impacts on the carbon cycle of ecosystems. Their combined effects have rarely been tested. We studied whether and how the abandonment of traditionally managed mountain grassland changes the resilience of carbon dynamics to drought. In an in situ common garden experiment located in a subalpine meadow in the Austrian Central Alps, we exposed intact ecosystem monoliths from a managed and an abandoned mountain grassland to an experimental early-summer drought and measured the responses of gross primary productivity, ecosystem respiration, phytomass and its components, and of leaf area index during the drought and the subsequent recovery period. Across all these parameters, the managed grassland was more strongly affected by drought and recovered faster than the abandoned grassland. A bivariate representation of resilience confirmed an inverse relationship of resistance and recovery; thus, low resistance was related to high recovery from drought and vice versa. In consequence, the overall perturbation of the carbon cycle caused by drought was larger in the managed than the abandoned grassland. The faster recovery of carbon dynamics from drought in the managed grassland was associated with a significantly higher uptake of nitrogen from soil. Furthermore, in both grasslands leaf nitrogen concentrations were enhanced after drought and likely reflected drought-induced increases in nitrogen availability. Our study shows that ongoing and future land-use changes have the potential to profoundly alter the impacts of climate extremes on grassland carbon dynamics.