Article
Biodiversity Conservation
Hongchun Qu, Jian Xu, Zhaoni Li, Dianwen Wei, Fude Wang
Summary: Empirical Dynamic Modeling (EDM) is a powerful tool for complex ecosystem prediction, providing an equation-free modelling framework. However, the Euclidean distance metric used in these algorithms may bias the true distance on the attractor manifold and decrease prediction performance. To address this issue, a manifold distance metric was proposed for both Simplex Projection and S-map, leading to improved prediction accuracy.
ECOLOGICAL INDICATORS
(2023)
Article
Biodiversity Conservation
Hongchun Qu, Jian Xu, Zhaoni Li, Dianwen Wei, Fude Wang
Summary: Empirical Dynamic Modeling (EDM) is a powerful tool for ecosystem prediction by connecting current state to the similar and future state on the attractor manifold. However, the Euclidean distance metric used in these algorithms can bias the true distance and decrease the prediction performance. Manifold distance metric for both Simplex Projection and S-map was proposed and showed improved prediction accuracy for EDM.
ECOLOGICAL INDICATORS
(2023)
Article
Surgery
Sarwat B. Ahmad, MaryJoe Rice, Cecilia Chang, Amer H. Zureikat, Herbert J. Zeh, Melissa E. Hogg
Summary: The study found that fellows using the dV-Trainer for a VR curriculum performed worse on pre-test and post-test, with lower average scores compared to those using the DVSS, but both groups showed improvement in scores after completing the curriculum.
JOURNAL OF SURGICAL RESEARCH
(2021)
Article
Multidisciplinary Sciences
Andreas Bueckle, Kilian Buehling, Patrick C. Shih, Katy Boerner
Summary: This study compared different setups for registering 3D tissue block objects to reference organs and found that virtual reality versions of the Registration User Interface have faster speed and higher rotation accuracy compared to the 2D Desktop interface. However, there were no significant differences in position accuracy, and the 2D Desktop interface was deemed more suitable for wet-bench environments due to being cheaper, easier to learn, and more practical.
Article
Engineering, Biomedical
Pia Stefanek, Alexander Synek, Enrico Dall'Ara, Dieter H. Pahr
Summary: Digital volume correlation (DVC) is used to evaluate the ability of mu FE models in predicting experimental results. Three different linear and materially nonlinear mu FE simulation methods were compared to DVC measured displacement fields, and the linear mu FE models showed the best compromise between computational effort and accuracy of the displacement field predictions.
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
(2023)
Article
Engineering, Biomedical
Philippe Favre, Ghislain Maquer, Adam Henderson, Daniel Hertig, Daniel Ciric, Jeffrey E. Bischoff
Summary: This article discusses how the orthopedic device industry relies on clinical evaluation for safety and performance confirmation, as well as the potential benefits and challenges of virtual in silico clinical trials (ISCT). It emphasizes the importance of defining patient risks, using versatile software pipelines, ensuring model credibility, and limiting regulatory uncertainty for the successful implementation of ISCT as a complementary strategy to traditional clinical trials.
ANNALS OF BIOMEDICAL ENGINEERING
(2021)
Article
Engineering, Chemical
Filippo Bisotti, Matteo Fedeli, Kristiano Prifti, Andrea Galeazzi, Anna Dell'Angelo, Flavio Manenti
Summary: The study compares three different kinetic models for methanol synthesis, and found that the refitted Graaf model accurately predicts the performance of modern methanol synthesis loops, making it a potential candidate for future industrial applications.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Computer Science, Cybernetics
Victoria Korshunova-Fucci, Floris F. van Himbergen, Hsiao Ming Fan, Armin Kohlrausch, Raymond H. Cuijpers
Summary: In virtual reality studies, the perception of egocentric distance is often underestimated, which can affect the interpretation of data. This study quantifies egocentric distance perception in a virtual indoor environment using two methods: verbal judgment and position adjustment. Both methods showed significant levels of underestimation, with an average underestimation of 38.5%.
INTERNATIONAL JOURNAL OF HUMAN-COMPUTER INTERACTION
(2023)
Article
Acoustics
Igor Garcia-Vargas, Olivier Louisnard, Laurie Barthe
Summary: This investigation studied the effect of geometric factors on cavitational activity in a 20kHz sonoreactor with water. Different vessel shapes, transducer immersion depths, and liquid heights were used in 126 experiments. Power dissipation was measured using calorimetry, and luminol mapping was used to identify cavitation zones. The results showed non-monotonic relationships between transducer immersion depth and dissipated power, highlighting the importance of geometric effects. The study also revealed complex features in luminol maps and suggested the presence of strong cavitation fields producing acoustic streaming in certain parametric regions.
ULTRASONICS SONOCHEMISTRY
(2023)
Article
Thermodynamics
Mohammad Heidari, Shakirudeen Salaudeen, Precious Arku, Bishnu Acharya, Syeda Tasnim, Animesh Dutta
Summary: The study developed a mathematical model for hydrothermal carbonization (HTC) for the first time, incorporating heat transfer rate, reaction kinetics, and the porous structure of biomass. Experimental validation confirmed the reliability of the model, which can serve as a first step in designing an industrial reactor for hydrothermal conversion of biomass, potentially attracting investors and policy makers for commercialization of this technology.
Article
Chemistry, Applied
Zhiying Li, Yidi Wang, Baoge Song, Jiaxin Li, Yiwen Bao, Qiao Jiang, Yi Chen, Shufang Yang, Yiyun Yang, Jinlong Tian, Bin Li
Summary: This research compared and characterized the physicochemical properties and interaction mechanism of zein and anthocyanins (ACNs) using experimental and theoretical approaches. Zein-ACNs complex (ZACP) was prepared by mixing ACNs with different concentrations of zein, and zein-ACNs nanoparticles (ZANPs) were formed using ultrasound-assisted antisolvent precipitation method. The hydrated particle sizes of ZACP and ZANPs were 590.83 nm and 99.86 nm, respectively. Hydrogen bonding and hydrophobic forces were identified as the dominant forces for stabilizing ACNs. This study provided a practical approach for stabilizing ACNs and expanding the utilization of plant proteins as stabilization systems.
Article
Environmental Sciences
Azin Eftekhari, Jonathan T. Hill, Glenn C. Morrison
Summary: The study compared a dynamic model of transdermal uptake from clothing to human subject experiment results, finding the model consistent with the experiment. The fit of clothing was shown to have a significant impact on dermal exposure.
JOURNAL OF EXPOSURE SCIENCE AND ENVIRONMENTAL EPIDEMIOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Arnau Bertran, Laura Morbiato, Jack Sawyer, Chiara Dalla Torre, Derren J. Heyes, Sam Hay, Christiane R. Timmel, Marilena Di Valentin, Marta De Zotti, Alice M. Bowen
Summary: In this study, dual triplet-spin/fluorescent labels are used to perform parallel distance measurements by electron spin resonance (ESR) and Förster resonance energy transfer (FRET) on the same molecules with orthogonal chromophores, allowing for direct comparison. An improved light-induced triplet-triplet electron resonance method with 2-color excitation is employed, leading to a higher signal-to-noise ratio and yielding a more insightful distance distribution compared to FRET.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Engineering, Chemical
Xue Jiang, Hao Yang, Guanming Lin, Wenyi Dang, Anfeng Yu, Jiedong Zhang, Meng Gu, Chuntao Ge
Summary: The wind tunnel experiment reveals that the concentration distribution of high-sulfur gas is influenced by wind and topography, with important consequences for personnel risk around the gathering station.
JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES
(2021)
Article
Environmental Sciences
Hengheng Zhang, Frank Wagner, Harald Saathoff, Heike Vogel, Gholamali Hoshyaripour, Vanessa Bachmann, Jochen Foerstner, Thomas Leisner
Summary: The evolution and properties of a Saharan dust plume near Karlsruhe, Germany were studied using scanning LiDAR, a vertically pointing LiDAR, a sun photometer, and the transport model ICON-ART. The study discussed the advantages of scanning aerosol LiDAR and validated a method to determine LiDAR ratios independently. The measurements showed good agreement with previous studies and the transport model accurately predicted the plume's arrival time and structure. The work will be useful for future studies characterizing aerosol particles with scanning LiDARs.
Article
Engineering, Environmental
Mohaned Hammad, Steven Angel, Ahmed K. Al-Kamal, Anam Asghar, Amin Said Amin, Mena-Alexander Kraeenbring, Haakon T. A. Wiedemann, Vineetha Vinayakumar, Md Yusuf Ali, Paolo Fortugno, Cheolyong Kim, Torsten C. Schmidt, Christopher W. M. Kay, Christof Schulz, Doris Segets, Hartmut Wiggers
Summary: This study develops a scalable method to synthesize stable and environmentally-friendly LaCoO3/graphene nanocomposites for the removal of organic pollutants from wastewater. The catalyst exhibits outstanding catalytic degradation of various pollutants and excellent reusability and pH adaptability. The formation of composites prevents cobalt leaching and enhances the catalytic activity. The results suggest that LaCoO3/graphene is a promising material for environmental remediation.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Debdeep Mandal, T. Ilgin Demirer, Tetiana Sergeieva, Bernd Morgenstern, Haakon T. A. Wiedemann, Christopher W. M. Kay, Diego M. Andrada
Summary: Nucleophilic low-valent Al-I aluminyl anions have been found to undergo oxidative additions to the benzene ring, rather than C-H bond activation. By electron reduction of a ligand stabilized precursor in benzene, a double addition to the benzene ring occurs, resulting in the formation of cyclohexa-1,3(orl,4)-dienes. X-ray crystallographic analysis, EPR spectroscopy, and DFT results confirm the involvement of a stable Al-II radical intermediate in this reaction, which is attributed to a rigid scaffold and strong steric protection.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Environmental
Xin Li, Zhenhang He, Zhen Liu, Yu Chen, Zekun Zhou, Guixiang Chen, Weiheng Qi, Daniel Rauber, Christopher W. M. Kay, Peng Zhang
Summary: Post-treatment-free polymer hybrids of PEDOT:PSS and ILs were fabricated for TE applications. By optimizing ILs' molar concentration and chemical composition, high TE performance was achieved due to the conductive network formed by molecular and microstructural factors. The conductive paths were shown to be made of rod-like microdomains, enabling carrier transport among microdomains. These hybrids also exhibited good environmental and mechanical stability for the fabrication of flexible TE generators.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Gediminas Usevicius, Andrea Eggeling, Ignas Pocius, Vidmantas Kalendra, Daniel Klose, Miroslaw Maczka, Andreas Poeppl, Juras Banys, Gunnar Jeschke, Mantas Simenas
Article
Chemistry, Physical
Daniel Rauber, Frederik Philippi, Julian Becker, Josef Zapp, Bernd Morgenstern, Bjoern Kuttich, Tobias Kraus, Rolf Hempelmann, Patricia Hunt, Tom Welton, Christopher W. M. Kay
Summary: Ionic liquids are attractive liquid materials for advanced applications, and understanding the structure-property relations is crucial for targeted design. In this study, we prepared novel protic ionic liquids (PILs) with a guanidinium cation and different anions, and used various techniques to investigate their thermal, transport, and spectroscopic properties. The results provide insight into the influence of the anion and the ether substitution on the physical and spectroscopic properties of the PILs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Angelo A. Severin, Daniel Rauber, Stavroula Pachoula, Frederik Philippi, Ivan Radev, Anne Holtsch, Frank Mueller, Manfred Baumgaertner, Rolf Hempelmann, Christopher W. M. Kay
Summary: Research on heteroatom doping of carbon materials has been focused on in the past decade, with the aim of improving longevity and performance of electrochemical devices like fuel cells. However, phosphorus-containing, nitrogen-free carbons have been overlooked in these studies. In this research, it was found that carbon precursors coated with P-containing carbon can enhance the performance and durability of fuel cell cathodes. The addition of small amounts of surface phosphorus on carbon supports can reduce resistances and improve key characteristics.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Physical
Alice Balfourier, Elena Tsolaki, Laura Heeb, Fabian H. L. Starsich, Daniel Klose, Andreas Boss, Anurag Gupta, Alexander Gogos, Inge K. Herrmann
Summary: This article introduces an analytical cascade for characterizing the biodistribution of iron-based nanoparticles (NPs). The biodistribution is evaluated on organ scale using elemental analysis and electron paramagnetic resonance, and on cellular and subcellular scales using optical and electron microscopy. The results reveal coaccumulation of iron NPs with endogenous iron in macrophages, and the attempt of macrophages to extract and recycle iron from exogenous nanoparticles. This strategy enables the distinction of endo- and exogenous iron across scales and illustrates distribution on organ, cell, and organelle levels.
Article
Chemistry, Multidisciplinary
Joerg Wolfram Anselm Fischer, Andreas Brenig, Daniel Klose, Jeroen Anton van Bokhoven, Vitaly L. Sushkevich, Gunnar Jeschke
Summary: This study determined the Cu speciation in Cu-MOR materials with different Cu loadings using operando electron paramagnetic resonance (EPR), operando ultraviolet-visible (UV/Vis) spectroscopy, as well as in situ photoluminescence (PL) and Fourier-transform infrared (FTIR) spectroscopy. A novel pathway for CH4 oxidation involving paired [CuOH](+) and bare Cu2+ species was identified. The reduction of bare Cu2+ ions facilitated by adjacent [CuOH](+) demonstrates that the commonly assumed redox-inert Cu2+ centers do not generally apply. Site-specific reaction kinetics showed that dimeric Cu species exhibit a faster reaction rate and a higher apparent activation energy than monomeric Cu2+ active sites, highlighting their difference in the CH4 oxidation potential.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Anna Michaely, Oliver Janka, Elias C. J. Giesselmann, Robert Haberkorn, Haakon T. A. Wiedemann, Christopher W. M. Kay, Guido Kickelbick
Summary: This study investigates the fast mechanochemical reduction of rutile-type TiO2 and H-Nb2O5 to their partially reduced black counterparts using NaH and LiH as reducing agents. The milling time and oxide to reducing agent ratio significantly influence the amount of reduced metal ions in the materials. LiH shows a higher reducing potential than NaH for both oxides. The intercalation of Li+ into the structure of the oxides was confirmed by PXRD, Rietveld refinements, and Li-6 solid-state NMR spectroscopy. The reduced oxides exhibit a decreased band gap, the presence of unpaired electrons, and enhanced photocatalytic performance compared to the pristine oxides.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Physics, Multidisciplinary
Christoph W. Zollitsch, Stefan Ruloff, Yan Fett, Haakon T. A. Wiedemann, Rudolf Richter, Jonathan D. Breeze, Christopher W. M. Kay
Summary: Optimizing Operating Space: Researchers have successfully optimized the operating space of a continuous-wave microwave amplifier using NV- centers by designing an optimized setup and characterizing the performance in terms of microwave resonator quality factor and spin-level inversion. This provides requirements for achieving maximum continuous microwave emission.
COMMUNICATIONS PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Lukas Rochlitz, Jorg W. A. Fischer, Quentin Pessemesse, Adam H. Clark, Anton Ashuiev, Daniel Klose, Pierre-Adrien Payard, Gunnar Jeschke, Christophe Coperet
Summary: This study investigates the effect of Ti doping on the catalytic performance of Pt and PtZn materials in propane dehydrogenation. The results show that Ti-doping significantly changes the electronic structure of nanoparticles and improves the stability of the materials.
Article
Chemistry, Physical
Andrea Eggeling, Janne Soetbeer, Luis Fabregas-Ibanez, Daniel Klose, Gunnar Jeschke
Summary: This study introduces the methyl quantum rotor (MQR) model to describe the tunneling ESEEM originating from multiple methyl rotors coupled to the same electron spin. By formulating the MQR model based on a rotation barrier distribution P(V-3), the different local environments in a glassy matrix can be accounted for. The rotation barrier distribution of the methyl groups is determined from experimental data and shows good agreement with density functional theory (DFT) calculations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Anton Ashuiev, Anna Giorgia Nobile, David Trummer, Daniel Klose, Sergey Guda, Olga V. Safonova, Christophe Coperet, Alexander Guda, Gunnar Jeschke
Summary: This study investigates the electronic structure of well-defined silica-supported Cr(III) alkyls using a combination of surface organometallic chemistry, EPR spectroscopy, and machine learning-supported XAS studies. Results show the presence of different surface species in high and low-spin states, associated with different coordination environments. The low-spin Cr(III) sites are shown to participate in ethylene polymerization, suggesting their potential involvement in the Phillips catalyst.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Daniel Schroeder, Frederik Philippi, Daniel Schroeder, Bernd Morgenstern, Andrew J. P. White, Marlon Jochum, Tom Welton, Christopher W. M. Kay
Summary: Traditional room temperature ionic liquids typically contain asymmetric organic cations, but the synthesis and purification of such cations are more demanding. This study introduces novel room temperature ionic liquids with formally symmetric cations and anions, achieved by incorporating ether-containing side chains that increase configurational entropy. The research challenges the long-standing paradigm that at least one asymmetric ion is required for ionic liquids to be molten at room temperature, and offers simpler design pathways for these materials.
Article
Chemistry, Physical
Spyridon Koutsoukos, Frederik Philippi, Daniel Rauber, David Pugh, Christopher W. M. Kay, Tom Welton
Summary: This study investigates the structure-property relationships in a series of alkylimidazolium ionic liquids with similar molecular weight. It is found that rearranging the alkyl side chain or adding functional groups leads to distinct features in the resulting ILs. Theoretical calculations and experimental measurements provide insights into the minimum energy orientations for the cations and information on hydrogen bonding. Molecular dynamics simulations help interpret the experimental results and understand the impact of methylation on the properties of ILs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)