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Recent years have witnessed the rapid development of numerous organic polymer-based semiconductors for applications in areas ranging from organic electronics to bioimaging and biosensing.

 

A computational search for stable structures among both α and β phases of ternary ATB₄borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn,Tis3dor4dtransition elements) has been performed. We found that α-ATB₄compounds withA= Mg, Ca, Al, andT = V, Cr, Mn, Fe, Ni, and Co form a family of structurally stable or almost stable materials. These systems are metallic in non-magnetic states and characterized by the formation of the localized molecular-like state of3dtransition metal atom dimers, which leads to the appearance of numerous Van Hove singularities in the electronic spectrum. The closeness of such singularities to the Fermi level can be easily tuned by electron doping. For the atoms in the middle of the3drow (Cr, Mn, and Fe), these singularities led to magnetic instabilities and magnetic ground states with a weakly metallic or semiconducting nature. Such states appear as non-trivial coexistence of the different spin ladders formed by magnetic dimers of3delements. These magnetic states can be characterized as an analog of the spin glass state. Experimental attempts to produce MgFeB₄and associated challenges are discussed, and promising directions for further synthetic studies are formulated.

 

Rare events are known to potentially cause pathological behavior in biochemical reaction systems. It is important to understand the cause. However, rare events are challenging to analyze due to their extremely low observability. This paper presents a fully automated approach that rapidly generates a large number of execution traces guaranteed to reach user-specified rare-event states for Chemical Reaction Network (CRN) models. It is enabled by a unique combination of a multi-layered and service-oriented CRN formal modeling approach, a dependency graph method to aid the shortest rare-event trace generation, and randomized compositional testing. The resulting prototype tool shows marked improvement over stochastic simulation and probabilistic model checking and it offers insights into a CRN. 

In this paper, we consider a coupled chemotaxis-fluid system that models self-organized collective behavior of oxytactic bacteria in a sessile drop. This model describes the biological chemotaxis phenomenon in the fluid environment and couples a convective chemotaxis system for the oxygen-consuming and oxytactic bacteria with the incompressible Navier–Stokes equations subject to a gravitational force, which is proportional to the relative surplus of the cell density compared to the water density. We develop a new positivity preserving and high-resolution method for the studied chemotaxis-fluid system. Our method is based on the diffuse-domain approach, which we use to derive a new chemotaxis-fluid diffuse-domain (cf-DD) model for simulating bioconvection in complex geometries. The drop domain is imbedded into a larger rectangular domain, and the original boundary is replaced by a diffuse interface with finite thickness. The original chemotaxis-fluid system is reformulated on the larger domain with additional source terms that approximate the boundary conditions on the physical interface. We show that the cf-DD model converges to the chemotaxis-fluid model asymptotically as the width of the diffuse interface shrinks to zero. We numerically solve the resulting cf-DD system by a second-order hybrid finite-volume finite-difference method and demonstrate the performance of the proposed approach on a number of numerical experiments that showcase several interesting chemotactic phenomena in sessile drops of different shapes, where the bacterial patterns depend on the droplet geometries. 

Replacing reactive hydrogens in the monomer improves the properties of a type of polyester in multiple respects. 

Process‐based land surface models are important tools for estimating global wetland methane (CH₄) emissions and projecting their behavior across space and time. So far there are no performance assessments of model responses to drivers at multiple time scales. In this study, we apply wavelet analysis to identify the dominant time scales contributing to model uncertainty in the frequency domain. We evaluate seven wetland models at 23 eddy covariance tower sites. Our study first characterizes site‐level patterns of freshwater wetland CH₄fluxes (FCH₄) at different time scales. A Monte Carlo approach was developed to incorporate flux observation error to avoid misidentification of the time scales that dominate model error. Our results suggest that (a) significant model‐observation disagreements are mainly at multi‐day time scales (<15 days); (b) most of the models can capture the CH₄variability at monthly and seasonal time scales (>32 days) for the boreal and Arctic tundra wetland sites but have significant bias in variability at seasonal time scales for temperate and tropical/subtropical sites; (c) model errors exhibit increasing power spectrum as time scale increases, indicating that biases at time scales <5 days could contribute to persistent systematic biases on longer time scales; and (d) differences in error pattern are related to model structure (e.g., proxy of CH₄production). Our evaluation suggests the need to accurately replicate FCH₄variability, especially at short time scales, in future wetland CH₄model developments.