Influence of inherent alkali metal chlorides on pyrolysis mechanism of a lignin model dimer based on DFT study

Journal of Thermal Analysis and Calorimetry - In order to understand the catalytic effects of inherent inorganic elements in biomass on the pyrolysis mechanism of lignin, density functional theory...     

Monodisperse Six-Armed Starbursts based on Truxene-Cored Multibranched Oligofluorenes: Design,Synthesis, and Stabilized Lasing Characteristics

A series of monodisperse six-armed conjugated starbursts ( Tr1F , Tr2F , and Tr3F ) containing a truxene core and multibranched oligofluorene bridges capped with diphenylamine (DPA) units has been designed, synthesized, and investigated as robust gain media for organic semiconductor lasers (OSLs). The influence of electron-rich DPA end groups on their optoelectronic characteristics has been discussed at length. DPA cappers effectively raise HOMO levels of the starbursts, thus enhancing the hole injection and transport ability. Solution-processed electroluminescence devices based on the resulting six-armed starbursts exhibited efficient deep-blue electroluminescence with clear reduced turn-on voltages (3.2–3.5 V). Moreover, the resulting six-armed molecules showed stabilized electroluminescence and amplified spontaneous emission with low thresholds (27.4–63.9 nJ pulse⁻¹), high net gain coefficients (80.1–101.3 cm⁻¹), and small optical loss (2.6–4.4 cm⁻¹). Distributed feedback OSLs made from Tr3F exhibited a low lasing threshold of 0.31 kW cm⁻² (at 465 nm). The results suggest that the construction of truxene-centered six-armed conjugated starbursts with the incorporation of DPA units can effectively enhance EL properties by precisely regulating the HOMO energy levels, and further optimizing their optical gain properties.     

Unraveling the Mechanisms of the Excited-State Intermolecular Proton Transfer (ESPT) for a D-π-A Molecular Architecture

Precise revealing the mechanisms of excited-state intermolecular proton transfer (ESPT) and the corresponding geometrical relaxation upon photoexcitation and photoionization remains a formidable challenge. In this work, the compound (E)-4-(((4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenol (TIMDP) adopting a D-π-A molecular architecture featuring a significant intramolecular charge transfer (ICT) effect has been designed. With the presence of perchloric acid (35 %), TIMDP can be dissolved through the formation of a HClO₄–H₂O–OH(TIMDP)–N(TIMDP) hydrogen-bonding bridge. At the ground state, the ICT effect is dominant, giving birth to crystals of TIMDP. Upon external stimuli (e.g., UV light irradiation, electro field), the excited state is achieved, which weakens the ICT effect, and significantly promotes the ESPT effect along the hydrogen-bonding bridge, resulting in crystals of [HTIMDP]⁺ ⋅ [H₂O] ⋅ [ClO₄]⁻. As a consequence, the mechanisms of the ESPT can be investigated, which distorted the D-π-A molecular architecture, tuned the emission color with the largest Stokes shift of 242 nm, and finally, high photoluminescence quantum yields (12 %) and long fluorescence lifetimes (8.6 μs) have achieved. These results not only provide new insight into ESPT mechanisms, but also open a new avenue for the design of efficient ESPT emitters.     

Two-Step Structure Phase Transition,Dielectric Anomalies,and Thermochromic Luminescence Behavior in a Direct Band Gap 2D Corrugated Layer Lead Chloride Hybrid of [(CH3)4N]4Pb3Cl10

A direct band gap 2D corrugated layer lead chloride hybrid, [(CH₃)₄N]₄Pb₃Cl₁₀ ( 1 ), shows analogous topology to the {Mg₃F₁₀⁴⁻}_∞ layer in Cs₄Mg₃F₁₀, and with the (CH₃)₄N⁺ cations locating in the inorganic layer voids and between the interlayers. Two reversible structural phase transitions occur in 1 at 225/210 K and 328/325 K upon heating/cooling, respectively. On going from the low- to intermediate-temperature phase, the space group changes from P2₁/c to Cmca, and the crystallographic axis perpendicular to the layers is doubled with the order–disorder transformation of (CH₃)₄N ⁺ cations between the interlayers. The intermediate- and high-temperature phases are isomorphic with similar cell parameters and packing structure; their main difference concerns the disorder degree of the (CH₃)₄N ⁺ cations between the interlayers. The two-step structural phase transitions lead to dielectric anomalies around the corresponding T_c. Interestingly, 1 shows multiband emission, originating from the recombination of exciton and emission of defects. Moreover, 1 exhibits divergent thermochromic luminescent features around the T_c on the intermediate to low temperature transition.     

Simulating the Klein tunneling of pseudospin-one Maxwell particles with trapped ions

We propose an experimental scheme to simulate and observe the Klein tunneling of relativistic Maxwell particles with trapped ions. We explore the scattering dynamics of the pseudospin-one Maxwell particles and demonstrate that the scattered state should be a superposition of a reflection state, a localization state, and a transmission state. The probabilities of these states can be analytically obtained by the approach of Landau-Zener transition. We further show that the Maxwell Hamiltonian and the associated scattering dynamics can be mimicked with two trapped ions. The Maxwell spinors are encoded by three internal states of the first ion, the position and momentum are described by those of the motional modes, and the desired linear potential barrier is built by the second ion.     

Visual and spectrophotometric detection of metformin based on the host-guest molecular recognition of cucurbit[6]uril-modified silver nanoparticles

Analytical and Bioanalytical Chemistry - A simple, sensitive, and naked-eye assay of metformin (MET), based on the host–guest molecular recognition of cucurbit[6]uril (CB[6])-modified silver...     

Electroactive mixed self-assembled monolayers: A numerical overview of phase segregations

We propose a modeling of phase segregations, inspired by image filtering, and dedicated to electrochemical systems. This original approach is compared to previous experimental results and enhanced with the concepts of 2D segregation and site percolation threshold.     

Bistability in a hyperchaotic system with a line equilibrium

A hyperchaotic system with an infinite line of equilibrium points is described. A criterion is proposed for quantifying the hyperchaos, and the position in the three-dimensional parameter space where the hyperchaos is largest is determined. In the vicinity of this point, different dynamics are observed including periodicity, quasi-periodicity, chaos, and hyperchaos. Under some conditions, the system has a unique bistable behavior, characterized by a symmetric pair of coexisting limit cycles that undergo period doubling, forming a symmetric pair of strange attractors that merge into a single symmetric chaotic attractor that then becomes hyperchaotic. The system was implemented as an electronic circuit whose behavior confirms the numerical predictions.     

Chaotic flows with a single nonquadratic term

This paper addresses a previously unexplored regime of three-dimensional dissipative chaotic flows in which all but one of the nonlinearities are quadratic. The simplest such systems are determined, and their equilibria and stability are described. These systems often have one or more infinite lines of equilibrium points and sometimes have stable equilibria that coexist with the strange attractors, which are sometimes hidden. Furthermore, the coefficient of the single nonquadratic term provides a simple means for scaling the amplitude and frequency of the system.     

Some Remarks on One-dimensional Functions and Their Riemann–Liouville Fractional Calculus

A one-dimensional continuous function of unbounded variation on [0,1] has been constructed.The length of its graph is infnite,while part of this function displays fractal features.The Box dimension of its Riemann–Liouville fractional integral has been calculated.