Simulation of flow and electrokinetic transport in a micro‐analysis‐system

The aim of this work is the investigation of the flow and electrokinetic transport in a micro‐analysis‐system. A mathematical model for electroosmotic and electrophoretic phenomena is introduced in order to perform two‐dimensional, time‐dependent Finite Element simulations for an existing device. The model includes the feature of the flow field, the mass transfer, the external applied electric field and the involved chemistry. The results of the simulation are validated against experimental data and show good agreement. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Co-Precipitated Ni-Mg-Al Hydrotalcite-Derived Catalyst Promoted with Vanadium for CO2 Methanation

Co-precipitated Ni-Mg-Al hydrotalcite-derived catalyst promoted with vanadium were synthesized with different V loadings (0–4 wt%) and studied in CO₂ methanation. The promotion with V significantly changes textural properties (specific surface area and mesoporosity) and improves the dispersion of nickel. Moreover, the vanadium promotion strongly influences the surface basicity by increasing the total number of basic sites. An optimal loading of 2 wt% leads to the highest activity in CO₂ methanation, which is directly correlated with specific surface area, as well as the basic properties of the studied catalysts.     

Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(ii)/Sn(iv) doping

Lead-free halides with perovskite-related structures, such as the vacancy-ordered perovskite Cs₃Bi₂Br₉, are of interest for photovoltaic and optoelectronic applications. We find that addition of SnBr₂ to the solution-phase synthesis of Cs₃Bi₂Br₉ leads to substitution of up to 7% of the Bi(iii) ions by equal quantities of Sn(ii) and Sn(iv). The nature of the substitutional defects was studied by X-ray diffraction, ¹³³Cs and ¹¹⁹Sn solid state NMR, X-ray photoelectron spectroscopy and density functional theory calculations. The resulting mixed-valence compounds show intense visible and near infrared absorption due to intervalence charge transfer, as well as electronic transitions to and from localised Sn-based states within the band gap. Sn(ii) and Sn(iv) defects preferentially occupy neighbouring B-cation sites, forming a double-substitution complex. Unusually for a Sn(ii) compound, the material shows minimal changes in optical and structural properties after 12 months storage in air. Our calculations suggest the stabilisation of Sn(ii) within the double substitution complex contributes to this unusual stability. These results expand upon research on inorganic mixed-valent halides to a new, layered structure, and offer insights into the tuning, doping mechanisms, and structure–property relationships of lead-free vacancy-ordered perovskite structures.

Mixed valence Sn doping of Cs₃Bi₂Br₉ leads to broad visible light absorption.     

N‐(1‐Naphthyl­acetyl)­glycine phen­acyl ester and phen­acyl (1‐naphthyl­acetoxy)­acetate

The structures of the bichromophoric compounds N‐(1‐naphthyl­acetyl)­gly­cine phen­acyl ester, C₂₂H₁₉NO₄, (I), and its oxy­gen analogue, phen­acyl (1‐naphthyl­acetoxy)­acetate, C₂₂H₁₈O₅, (II), have been determined. The mol­ecules of (I) are held together by intermolecular N—H⋯O hydrogen bonds between the carbonyl and N—H groups, while compound (II) does not show any hydrogen bonding in the crystal.     

Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core

Nitroaromatics seldom fluoresce. The importance of electron-deficient (n-type) conjugates, however, has inspired a number of strategies for suppressing the emission-quenching effects of the strongly electron-withdrawing nitro group. Here, we demonstrate how such strategies yield fluorescent nitroaryl derivatives of dipyrrolonaphthyridinedione (DPND). Nitro groups near the DPND core quench its fluorescence. Conversely, nitro groups placed farther from the core allow some of the highest fluorescence quantum yields ever recorded for nitroaromatics. This strategy of preventing the known processes that compete with photoemission, however, leads to the emergence of unprecedented alternative mechanisms for fluorescence quenching, involving transitions to dark nπ* singlet states and aborted photochemistry. Forming nπ* triplet states from ππ* singlets is a classical pathway for fluorescence quenching. In nitro-DPNDs, however, these ππ* and nπ* excited states are both singlets, and they are common for nitroaryl conjugates. Understanding the excited-state dynamics of such nitroaromatics is crucial for designing strongly fluorescent electron-deficient conjugates.

Dipyrrolonaphthyridinedione appended with para- or meta-nitrophenyl substituents exhibits strong fluorescence from a ¹ππ* S₁ state.     

Deep generative models for vehicle speed trajectories

Generating realistic vehicle speed trajectories is a crucial component in evaluating vehicle fuel economy and in predictive control of self-driving cars. Traditional generative models rely on Markov chain methods and can produce accurate synthetic trajectories but are subject to the curse of dimensionality. They do not allow to include conditional input variables into the generation process. In this paper, we show how extensions to deep generative models allow accurate and scalable generation. Proposed architectures involve recurrent and feed-forward layers and are trained using adversarial techniques. Our models are shown to perform well on generating vehicle trajectories using a model trained on GPS data from Chicago metropolitan area.