@article{EckertMascarenhasMitzneretal.2022, author = {Eckert, Sebastian and Mascarenhas, Eric Johnn and Mitzner, Rolf and Jay, Raphael Martin and Pietzsch, Annette and Fondell, Mattis and Vaz da Cruz, Vinicius and F{\"o}hlisch, Alexander}, title = {From the free ligand to the transition metal complex}, series = {Inorganic chemistry}, volume = {61}, journal = {Inorganic chemistry}, number = {27}, publisher = {American Chemical Society}, address = {Washington}, issn = {0020-1669}, doi = {10.1021/acs.inorgchem.2c00789}, pages = {10321 -- 10328}, year = {2022}, abstract = {Chelating agents are an integral part of transition metal complex chemistry with broad biological and industrial relevance. The hexadentate chelating agent ethylenediaminetetraacetic acid (EDTA) has the capability to bind to metal ions at its two nitrogen and four of its carboxylate oxygen sites. We use resonant inelastic X-ray scattering at the 1s absorption edge of the aforementioned elements in EDTA and the iron(III)-EDTA complex to investigate the impact of the metal-ligand bond formation on the electronic structure of EDTA. Frontier orbital distortions, occupation changes, and energy shifts through metal- ligand bond formation are probed through distinct spectroscopic signatures.}, language = {en} } @article{LendleinHeuchel2021, author = {Lendlein, Andreas and Heuchel, Matthias}, title = {Shape-memory polymers designed in view of thermomechanical energy storage and conversion systems}, series = {ACS central science}, volume = {7}, journal = {ACS central science}, number = {10}, publisher = {American Chemical Society}, address = {Washington}, issn = {2374-7951}, doi = {10.1021/acscentsci.1c01032}, pages = {1599 -- 1601}, year = {2021}, language = {en} } @article{RietzeTitovGranuccietal.2020, author = {Rietze, Clemens and Titov, Evgenii and Granucci, Giovanni and Saalfrank, Peter}, title = {Surface hopping dynamics for azobenzene photoisomerization}, series = {The journal of physical chemistry : C, Nanomaterials and interfaces}, volume = {124}, journal = {The journal of physical chemistry : C, Nanomaterials and interfaces}, number = {48}, publisher = {American Chemical Society}, address = {Washington}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.0c08052}, pages = {26287 -- 26295}, year = {2020}, abstract = {Azobenzenes easily photoswitch in solution, while their photoisomerization at surfaces is often hindered. In recent work, it was demonstrated by nonadiabatic molecular dynamics with trajectory surface hopping [Titov et al., J. Phys. Chem. Lett. 2016, 7, 3591-3596] that the experimentally observed suppression of trans -> cis isomerization yields in azobenzenes in a densely packed SAM (self-assembled monolayer) [Gahl et al., J. Am. Chem. Soc. 2010, 132, 1831-1838] is dominated by steric hindrance. In the present work, we systematically study by ground-state Langevin and nonadiabatic surface hopping dynamics, the effects of decreasing packing density on (i) UV/vis absorption spectra, (ii) trans -> cis isomerization yields, and (iii) excited-state lifetimes of photoexcited azobenzene. Within the quantum mechanics/ molecular mechanics models adopted here, we find that above a packing density of similar to 3 molecules/nm(2), switching yields are strongly reduced, while at smaller packing densities, the "monomer limit" is quickly approached. The UV/vis absorption spectra, on the other hand, depend on packing density over a larger range (down to at least similar to 1 molecule/nm(2)). Trends for excited-state lifetimes are less obvious, but it is found that lifetimes of pi pi* excited states decay monotonically with decreasing coverage. Effects of fluorination of the switches are also discussed for single, free molecules. Fluorination leads to comparatively large trans -> cis yields, in combination with long pi pi* lifetimes. Furthermore, for selected systems, also the effects of n pi* excitation at longer excitation wavelengths have been studied, which is found to enhance trans -> cis yields for free molecules but can lead to an opposite behavior in densely packed SAMs.}, language = {en} } @article{KayemMeinelWolthusen2018, author = {Kayem, Anne Voluntas dei Massah and Meinel, Christoph and Wolthusen, Stephen D.}, title = {A resilient smart micro-grid architecture for resource constrained environments}, series = {Smart Micro-Grid Systems Security and Privacy}, volume = {71}, journal = {Smart Micro-Grid Systems Security and Privacy}, publisher = {Springer}, address = {Dordrecht}, isbn = {978-3-319-91427-5}, doi = {10.1007/978-3-319-91427-5_5}, pages = {71 -- 101}, year = {2018}, abstract = {Resource constrained smart micro-grid architectures describe a class of smart micro-grid architectures that handle communications operations over a lossy network and depend on a distributed collection of power generation and storage units. Disadvantaged communities with no or intermittent access to national power networks can benefit from such a micro-grid model by using low cost communication devices to coordinate the power generation, consumption, and storage. Furthermore, this solution is both cost-effective and environmentally-friendly. One model for such micro-grids, is for users to agree to coordinate a power sharing scheme in which individual generator owners sell excess unused power to users wanting access to power. Since the micro-grid relies on distributed renewable energy generation sources which are variable and only partly predictable, coordinating micro-grid operations with distributed algorithms is necessity for grid stability. Grid stability is crucial in retaining user trust in the dependability of the micro-grid, and user participation in the power sharing scheme, because user withdrawals can cause the grid to breakdown which is undesirable. In this chapter, we present a distributed architecture for fair power distribution and billing on microgrids. The architecture is designed to operate efficiently over a lossy communication network, which is an advantage for disadvantaged communities. We build on the architecture to discuss grid coordination notably how tasks such as metering, power resource allocation, forecasting, and scheduling can be handled. All four tasks are managed by a feedback control loop that monitors the performance and behaviour of the micro-grid, and based on historical data makes decisions to ensure the smooth operation of the grid. Finally, since lossy networks are undependable, differentiating system failures from adversarial manipulations is an important consideration for grid stability. We therefore provide a characterisation of potential adversarial models and discuss possible mitigation measures.}, language = {en} } @article{KayemWolthusenMeinel2018, author = {Kayem, Anne Voluntas dei Massah and Wolthusen, Stephen D. and Meinel, Christoph}, title = {Power Systems}, series = {Smart Micro-Grid Systems Security and Privacy}, volume = {71}, journal = {Smart Micro-Grid Systems Security and Privacy}, publisher = {Springer}, address = {Dordrecht}, isbn = {978-3-319-91427-5}, doi = {10.1007/978-3-319-91427-5_1}, pages = {1 -- 8}, year = {2018}, abstract = {Studies indicate that reliable access to power is an important enabler for economic growth. To this end, modern energy management systems have seen a shift from reliance on time-consuming manual procedures, to highly automated management, with current energy provisioning systems being run as cyber-physical systems. Operating energy grids as a cyber-physical system offers the advantage of increased reliability and dependability, but also raises issues of security and privacy. In this chapter, we provide an overview of the contents of this book showing the interrelation between the topics of the chapters in terms of smart energy provisioning. We begin by discussing the concept of smart-grids in general, proceeding to narrow our focus to smart micro-grids in particular. Lossy networks also provide an interesting framework for enabling the implementation of smart micro-grids in remote/rural areas, where deploying standard smart grids is economically and structurally infeasible. To this end, we consider an architectural design for a smart micro-grid suited to low-processing capable devices. We model malicious behaviour, and propose mitigation measures based properties to distinguish normal from malicious behaviour.}, language = {en} } @misc{Taubert2015, author = {Taubert, Andreas}, title = {Electrospinning of Ionogels: Current Status and Future Perspectives}, series = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe}, journal = {European journal of inorganic chemistry : a journal of ChemPubSoc Europe}, number = {7}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1434-1948}, doi = {10.1002/ejic.201402490}, pages = {1148 -- 1159}, year = {2015}, abstract = {Ionogels (IGs), also termed ion gels, are functional hybrid materials based on an ionic liquid (IL) and a polymeric, hybrid, or inorganic matrix. IGs combine the properties of the matrix such as mechanical strength with IL properties like high ionic conductivity, high thermal stability, or catalytic activity. IGs are thus attractive for many applications, but the vast majority of IGs made and published so far are bulk materials or dense films. Applications like sensing or catalysis, however, would benefit from IGs with high surface areas or defined surface morphologies or architectures. In spite of this, only relatively few examples of high-surface-area IGs have been made so far; this has mostly been achieved by electrospinning, which has proven to be a promising strategy towards advanced IGs. The current review discusses first developments and outlines the future potential of electrospun ionogels, predominantly from a materials and inorganic chemistry perspective.}, language = {en} }