Engel conditions and symmetric tensors

In a recent study of Engel Lie rings, Serena Cicalò and Willem de Graaf have given a practical set of conditions for an additively finitely generated Lie ring L to satisfy an Engel condition. We present a simpler and more direct proof of this fact. Our main result generalizes this in the language of tensor algebra, and describes a relatively small generating set for the module generated by all n-th tensor powers of elements of a finitely generated ?-module M, in terms of a generating set for M.     

Linear End‐On Coordination Modes of CO2

The second case of linear end‐on and evidence for an unprecedented bridging end‐on coordination mode of CO₂ have been discovered for vanadium aryloxide complexes of the tetradentate ligand system (ONNO)^2? (ONNO=2,4‐Me₂‐2‐(OH) C₆H₂CH₂]₂N(CH₂)₂NMe₂). The reaction of divalent (ONNO)V^II (TMEDA) with CO₂ and under the appropriate reaction conditions affords the trivalent (ONNO)V^III(OH)(η¹‐CO₂) resulting from an intermediate CO₂ deoxygenation pathway followed by H‐atom abstraction from the aromatic solvent, and CO₂ fixation. In contrast, the reduction of trivalent (ONNO)V^IIICl(THF) with K, followed by exposure to CO₂ in ethereal solvent, afforded the dinuclear [(ONNO)V^II]₂ (μ_,η¹‐CO₂).     

Stable liquid hydrogen at high pressure by a novel Ab initio molecular-dynamics calculation

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: (i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, (ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of hydrogen is given, supporting the stability of the liquid phase at approximately 300 GPa and approximately 400 K.     

Evidence for an unconventional universality class from a two-dimensional dimerized quantum heisenberg model

The two-dimensional J-J' dimerized quantum Heisenberg model is studied on the square lattice by means of (stochastic series expansion) quantum Monte Carlo simulations as a function of the coupling ratio alpha=J'/J. The critical point of the order-disorder quantum phase transition in the J-J' model is determined as alpha_c=2.5196(2) by finite-size scaling for up to approximately 10 000 quantum spins. By comparing six dimerized models we show, contrary to the current belief, that the critical exponents of the J-J' model are not in agreement with the three-dimensional classical Heisenberg universality class. This lends support to the notion of nontrivial critical excitations at the quantum critical point.     

Study of spatial inhomogeneity in inverted all‐polymer solar cells: Effect of solvent and annealing

The efficiency optimization of bulk heterojunction solar cells requires the control of the local active materials arrangement in order to obtain the best compromise between efficient charge generation and charge collection. Here, we investigate the large scale (10–100 μm) inhomogeneity of the photoluminescence (PL) and the external quantum efficiency (EQE) in inverted all‐polymer solar cells (APSC) with regioregular poly(3‐hexylthiophene) (P3HT):poly(9,9‐dioctylfluorene‐co‐benzothiadiazole) (F8BT) active blends. The morphology and the local active polymer mixing are changed by depositing the active layer from four different solvents and by thermal annealing. The simultaneous PL and EQE mapping allowed us to inspect the effects of local irregularities of active layer thickness, polymer mixing, polymer aggregation on the charge generation and collection efficiencies. In particular, we show that the increase of the solvent boiling point affects the EQE non‐uniformity due to thickness fluctuations, the density non‐uniformity of rrP3HT aggregate phase, and the blend components clustering. The thermal annealing leads to a general improvement of EQE and to an F8BT clustering in all the samples with locally decrease of the EQE. We estimate that the film uniformity optimization can lead to a total EQE improvement between 2.7 and 6.3 times. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 804–813     

Self-Assembly Behavior and Application of Terphenyl-Cored Trimaltosides for Membrane-Protein Studies: Impact of Detergent Hydrophobic Group Geometry on Protein Stability

Amphipathic agents are widely used in various fields including biomedical sciences. Micelle-forming detergents are particularly useful for in vitro membrane-protein characterization. As many conventional detergents are limited in their ability to stabilize membrane proteins, it is necessary to develop novel detergents to facilitate membrane-protein research. In the current study, we developed novel trimaltoside detergents with an alkyl pendant-bearing terphenyl unit as a hydrophobic group, designated terphenyl-cored maltosides (TPMs). We found that the geometry of the detergent hydrophobic group substantially impacts detergent self-assembly behavior, as well as detergent efficacy for membrane-protein stabilization. TPM-Vs, with a bent terphenyl group, were superior to the linear counterparts (TPM-Ls) at stabilizing multiple membrane proteins. The favorable protein stabilization efficacy of these bent TPMs is likely associated with a binding mode with membrane proteins distinct from conventional detergents and facial amphiphiles. When compared to n-dodecyl-β-d -maltoside (DDM), most TPMs were superior or comparable to this gold standard detergent at stabilizing membrane proteins. Notably, TPM-L3 was particularly effective at stabilizing the human β₂ adrenergic receptor (β₂AR), a G-protein coupled receptor, and its complex with G_s protein. Thus, the current study not only provides novel detergent tools that are useful for membrane-protein study, but also suggests a critical role for detergent hydrophobic group geometry in governing detergent efficacy.     

Systematic parametric investigation on the CVD process of polysiloxane nano- and microstructures

Amorphous polysiloxane nano- and microstructures with different shapes can be synthesized from trifunctional organosilane precursors. In the present study, various polysiloxane nano- and microstructures have been produced via a chemical vapor deposition process using ethyltrichlorosilane as precursor. The structure formation and shape are the result of a delicate interplay between temperature, absolute amount of water, and relative humidity. The impact of these reaction parameters during a chemical vapor deposition process has been examined. Experiments have been performed to find a correlation between the reaction conditions and the final shape. Scanning electron microscopy data show that different structures like polysiloxane microrings, microrods, sprouts, nanofilaments, and mixtures of them can be synthesized depending on the reaction conditions. Furthermore, the in-depth comparison of the nanofilament diameters illustrates the dominating influence of relative humidity on structure formation. There is a general trend that at a higher value of relative humidity, structures with a larger diameter are formed independent from the temperature. Here, we clearly differentiate between relative humidity as major and absolute amount of water and temperature as minor important adjusting screws defining the thickness and shape of the resulting nano- and microstructures. Based on these observations, we proof the mechanism of the initial step of structure formation. It is shown that nano- and micro-sized water droplets formed on the substrate surface are likely to act as starting points for structure formation. All results described here strongly confirm the recently published droplet assisted growth and shaping mechanism.