Search

• A hydrophobic TENG based on sisal cellulose paper(SCP) was constructed to collect raindrop energy. • Both physical and chemical hydrophobic modification can effectively improve the SCP's dielectric constant. • The hydrophobic SCP-TENG modified by the chemical method is more suitable than the physical method for collecting raindrop energy. • The output electrical signal of SCP-TENG and the raindrop velocity have linear relationship. • The hydrophobic SCP-TENG can be used as raindrop-based sensors. Hydrophobic Sisal cellulose paper (SCP) was obtained by surface modification of SCP via physical adsorbing polymer and chemical grafting monomer, respectively. The influence of surface modification conditioning on the hydrophobicity, dielectric constant and dipole moment of the SCP was investigated. The results showed that the hydrophobicity and dielectric constant of the modified SCP increased with the concentration and amount of the modifiers. The output electrical performance of the TENGs assembled by the two types of hydrophobic SCP for rain energy collection was compared. The output electrical performance of the chemically modified hydrophobic SCP-TENG is higher than that of the physical modified. The maximum power density of the former reaches 8.2 mW/m2. Furthermore, based on the linear relationship between the output performance (output voltage intensity and output current intensity) of hydrophobic SCP-TENG and the droplet velocity, a raindrop-based sensor based on hydrophobic SCP-TENG was successfully constructed and estimated. [ABSTRACT FROM AUTHOR]

Understanding how external electric fields (EFs) impact the properties of aqueous molecules is crucial for various applications in chemistry, biology, and engineering. In this paper, we present a study utilizing molecular dynamics simulation to explore how direct-current (DC) and alternative-current (AC) EFs affect hydrophobic (n-triacontane) and hydrophilic (PEG-10) oligomer chains. Through a machine learning approach, we extract a 2-dimensional free energy (FE) landscape of these molecules, revealing that electric fields modulate the FE landscape to favor stretched configurations and enhance the alignment of the chain with the electric field. Our observations indicate that DC EFs have a more prominent impact on modulation compared to AC EFs and that EFs have a stronger effect on hydrophobic chains than on hydrophilic oligomers. We analyze the orientation of water dipole moments and hydrogen bonds, finding that EFs align water molecules and induce more directional hydrogen bond networks, forming 1D water structures. This favors the stretched configuration and alignment of the studied oligomers simultaneously, as it minimizes the disruption of 1D structures. This research deepens our understanding of the mechanisms by which electric fields modulate molecular properties and could guide the broader application of EFs to control other aqueous molecules, such as proteins or biomolecules. [ABSTRACT FROM AUTHOR]

There are only limited theoretical results published on the transition properties of the X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ−, E1Δ, a3Π, b3Σ+, and c3Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. Therefore, we derived these transition properties in this study. The potential energy curves of X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ−, E1Δ, a3Π, b3Σ+, c3Δ, d3Σ−, and e3Σ− states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field method, followed by the internally contracted multireference configuration interaction method. For the accurate computation of the transition properties, scalar relativistic corrections and core–valence correlation were considered. The radiative lifetimes were approximately 10−6 s for the A1Π and b3Σ+ states, 10−7 s for the E1Δ state, 10−7–10−8 s for the C1Δ and D1Σ− states, and 10−8 s for the B1Σ+, c3Δ, and e3Σ− states. The transition properties of the seven Ω states generated by the X1Σ+, A1Π, B1Σ+, and a3Π electronic states, including several electric dipole-forbidden transitions were researched. In particular, the B1Σ+0+–X1Σ+0+, B1Σ+0+–A1Π1, and A1Π1–X1Σ+0+ systems have strong transitions. In this paper, the radiative lifetimes of A1Π1, B1Σ+0+, a3Π0−, a3Π0+, and a3Π1 electronic states were also computed. For the A1Π1, B1Σ+0+, and a3Π1 states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations. [ABSTRACT FROM AUTHOR]

Insufficient theoretical investigation is being conducted on the spectroscopic characteristics within the infrared wavelength range of SiP, an identified interstellar molecule. Using the ic-MRCI method, potential energy functions and dipole moment functions for the ground state (⁠|${X^2}\Pi $|⁠) and low excited states (⁠|${{\rm{A}}^2}{\Sigma ^ + }$|⁠) of the SiP molecule were calculated. Based on experimental spectroscopy data, least squares fitting was used for the potential energy functions of the |${X^2}\Pi $| and |${{\rm{A}}^2}{\Sigma ^ + }$| states. By combining these potential energy and dipole moment functions, the one-dimensional Schrödinger equation was solved to obtain the vibronic energy levels and Einstein A coefficients for the electronic states. Partition functions of the SiP molecule from 0.1 to 3000 K and the radiative properties of |${X^2}\Pi \leftrightarrow {X^2}\Pi $| and |${X^{\rm{2}}}\Pi \leftrightarrow {{\rm{A}}^2}{\Sigma ^ + }$| were derived. Infrared spectroscopy of the |${X^2}\Pi $| state and ultraviolet spectroscopy of the |${X^{\rm{2}}}\Pi \leftrightarrow {{\rm{A}}^2}{\Sigma ^ + }$| transition at 100 K, a temperature crucial for astronomical research, were calculated. Results indicate that the spectral-line intensity of the |${X^{\rm{2}}}\Pi \leftrightarrow {{\rm{A}}^2}{\Sigma ^ + }$| transition is greater, making it more suitable for astronomical observation. The obtained computational results in this paper yield spectroscopic parameters for the characterization of the interstellar molecule SiP, furnishing theoretical underpinnings for subsequent experimental observations. [ABSTRACT FROM AUTHOR]

Objective: Cell biology continuously shows the need for new fluorescent tags with advanced properties. The object of our current study is a new genetically encoded monomeric red fluorescent biomarker mKate2-K67R/R197H (λex/λem 579/603 mn), designed from commercial biomarker mKate2 by two R197H/K67R mutations. The mKate2 precursor, a far-red fluorescent protein, is nearly 3-fold brighter than the previously designed mKate. Compared with commercial mKate2, the double mutant mKate2-K67R/R197H (alternative names FusionRed2 and Diogenes) exhibits an additional ~1.6-fold increase in fluorescence brightness and represents the next generation of extra-bright red fluorescent probes offering novel possibilities for fluorescent imaging of proteins in living cells and animals. Methods: The paper presents the results of X-ray and molecular dynamics study of new bright biomarker mKate2-K67R/R197H. Results and Discussion: The three dimensional structure of new advanced red fluorescent biomarker mKate2-K67R/R197H has been studied by X-ray method at 1.5Å resolution supported by molecular dynamics (MD) study The principal structural fold of the protein is an 11-stranded β-barrel. The nearest chromophore environment (≤ 4 Å) comprises 18 tightly packed residues. Conclusions: The MD study showed that the brightness of mKate2-K67R/R197H and its mKate2 precursor correlates with the dipole moments of the amino acid environments of the chromophores. The higher the dipole moment, the higher the brightness of biomarker. [ABSTRACT FROM AUTHOR]

Context: The paper considers the features of the structure and dipole moments of several amino acids and their dipeptides which play an important role in the formation of the peptide nanotubes based on them. The influence of the features of their chirality (left L and right D) and the alpha-helix conformations of amino acids are taken into account. In particular, amino acids with aromatic rings, such as phenylalanine (Phe/F), and branched-chain amino acids (BCAAs)—leucine (Leu/L) and isoleucine (Ile/I)—as well as corresponding dipeptides (diphenylalanine (FF), dileucine (LL), and diisoleucine (II)) are considered. The main features and properties of these dipeptide structures and peptide nanotubes (PNTs), based on them, are investigated using computational molecular modeling and quantum-chemical semi-empirical calculations. Their polar, piezoelectric, and photoelectronic properties and features are studied in detail. The results of calculations of dipole moments and polarization, as well as piezoelectric coefficients and band gap width, for different types of helical peptide nanotubes are presented. The calculated values of the chirality indices of various nanotubes are given, depending on the chirality of the initial dipeptides—the results obtained are consistent with the law of changes in the type of chirality as the hierarchy of molecular structures becomes more complex. The influence of water molecules in the internal cavity of nanotubes on their physical properties is estimated. A comparison of the results of these calculations by various computational methods with the available experimental data is presented and discussed. Method: The main tool for molecular modeling of all studied nanostructures in this work was the HyperChem 8.01 software package. The main approach used here is the Hartree–Fock (HF) self-consistent field (SCF) with various quantum-chemical semi-empirical methods (AM1, PM3, RM1) in the restricted Hartree–Fock (RHF) and in the unrestricted Hartree–Fock (UHF) approximations. Optimization of molecular systems and the search for their optimal geometry is carried out in this work using the Polak–Ribeire algorithm (conjugate gradient method), which determines the optimized geometry at the point of their minimum total energy. For such optimized structures, dipole moments D and electronic energy levels (such as EHOMO and ELUMO), as well as the band gap Eg = ELUMO − EHOMO, were then calculated. For each optimized molecular structure, the volume was calculated using the QSAR program implemented also in the HyperChem software package. [ABSTRACT FROM AUTHOR]

Aims. A series of high-precision calculations for the electronic structure of MgH have been reported in the past two decades; however, most of them d not include the core-valence correlation and still exhibit distinct differences. Furthermore, the latest high-precision results have not been applied to the studies of photodissociation dynamics. The primary motivations of this paper are to calculate a more precise electronic structure of MgH consering a core-valence correlation and to prove the photodissociation cross-sections. Methods. The electronic structure of MgH is investigated by multi-reference configuration interaction calculations with Davson correction (MRCI+Q). We performed two different sets of calculations to investigate the core-valence correlation and, as a result, obtained accurate potential energy curves (PECs) and transition dipole moments (TDMs). An extrapolation procedure was also employed to eliminate the error of basis set. Then, the photodissociation cross-sections were calculated using high-precision PECs and TDMs. Results. The PECs and TDMs of the five lowest doublet electronic states, X2Σ+, B′2Σ+, E2Σ+, A2Π, and C2Π, are obtained from calculations including core-valence correlation, termed as CV-MRCI, while PECs of the ten lowest doublet states and three quartet states are also obtained from NCV-MRCI calculations without core-valence correlation. The spectroscopic constants and band oscillator strengths are also proved with high precision levels. The equilibrium Re and vertical excitation energy Te are only 0.1% different from the measurements. Based on the CV-MRCI results, the rovibrationally resolved photodissociation cross-sections for transitions from X2Σ+ to the other four states, as well as the total local thermodynamic equilibrium cross-sections for temperatures up to 10000 K, are calculated. [ABSTRACT FROM AUTHOR]

Graph theory is a mathematical framework that can be used to model and analyze complex networks. Topology plays a key role in determining the compatibility of chemical graphs. Topological indices have been widely applied in a wide range of domains, such as chemistry, biological activity prediction, environmental risk assessment, and drug design. These indices can predict aqueous solubility, dipole moment, viscosity, boiling degree, refractive index, toxicity, and surface tension, among other physicochemical characteristics. Topological descriptors also assist us in the quantitative analysis and comparison of molecules by simplifying complicated molecular information. In this paper, we have computed the first Zagreb connection index ZC1, the second Zagreb connection index ZC2, and the first modified Zagreb connection index Z C 1 * . Further, a few recently introduced Zagreb connection indices like atom-bond connectivity, geomatric-arithmatic, and hyper-Zagreb connection indices are also calculated for the melem chain MC(m), the borophene chain B 36 (m) , and the boron triangular sheet BTS(m, n). Our goal is to comprehend the molecular connections between these substances. Through the study of several mathematical methods, we discovered intriguing relationships and patterns within their structures. The primary objective of our research is to learn more about these compounds and the relationship between their molecular structures and properties. Every chemical, as we have seen, has distinct properties. The ability to predict the behavior of these molecules under different conditions might open up new research avenues and practical applications. [ABSTRACT FROM AUTHOR]

Rydberg atom has a very large polarizability proportional to n7 (n is the principal quantum number), the energy interval between adjacent energy levels is in the microwave frequency band, and the transition between adjacent energy levels has a huge dipole moment proportional to n4; as a result, the Rydberg atom is extremely sensitive to the external field, making it an important means of microwave detection. The interaction of Rydberg atoms with laser fields can be described within the framework of density matrix theory. In this paper, based on a four-level system with multiple laser fields, we study the relationship between the population distribution of different energy levels and the detuning of the coupling field, as well as the effect of the Rabi frequency of microwave field on the electromagnetically induced transparency (EIT) signal by solving the density matrix of the steady state system. Considering the characteristics of density matrix, we assume that the diagonal elements are real and the off-diagonal elements are complex. We find that the operation efficiency of this construction method is twice as high as that of the direct representation by complex numbers. At the same time, we obtain that the Rabi frequency of microwave electric field is proportional to the splitting of EIT signal within a certain range. [ABSTRACT FROM AUTHOR]

Summary: Printed circuit boards play an increasingly important role in modern electronic systems. Equivalent dipole moments are widely used to reconstruct the radiated fields of printed circuit boards in view of the extremely high complexity. In this paper, an improved source reconstruction method based on complex‐valued neural network is proposed to investigate the radiation properties of printed circuit boards working in microwave frequency band. Firstly, the magnetic field data obtained from the near‐field scanning are utilized to construct a matrix equation based on the source reconstruction theory. Secondly, the kernel of the complex‐valued neural network is constructed through the algorithm of complex numbers, which eventually end up with the novel neural network with the help of the principle of regression optimization. Thirdly, the data obtained from the near‐field scanning are fed into the neural network for effective training to get the equivalent dipole model. Finally, several numerical examples and available measurement results are given to validate the method. Compared with the commonly used Tikhonov regularization method, the proposed method possesses higher accuracy and better robustness in noise suppression. [ABSTRACT FROM AUTHOR]

Transition rates of a uniformly accelerated atom coupled to a vacuum scalar field are identical with those of one being static in a thermal bath at a temperature proportional to the proper acceleration a, i.e., T U = a 2 π . We discuss in this paper whether there exists such an equivalence in the electromagnetic field case if more atoms are involved. To be specific, we explore the similarities and distinctions between effects of a thermal bath and those of the uniformly accelerated motion by comparing the transition rates of a two-atom system initially in the symmetric or antisymmetric entangled state [ | ψ ± ⟩ ] in two cases, i.e., two static atoms in a thermal bath [the thermal case] and two atoms uniformly accelerated in vacuum [the acceleration case]. We discover that, for some particular orientations of atomic dipole moments, coherent radiation which happens in the acceleration case never occurs in the thermal case. The rates in the acceleration case with a low acceleration which means a low T U can be smaller or larger and even equal to their counterparts in the thermal case; while the rates in the acceleration case with a high acceleration which means a high T U are always much larger than their counterparts in the thermal case. Our results suggest that effects of a thermal bath and those of the uniformly accelerated motion on transition properties of a two-atom system in | ψ ± ⟩ are not necessarily distinctive, but can be equivalent if the acceleration is relatively low, depending on the value of the interatomic separation. [ABSTRACT FROM AUTHOR]

This paper presents data on the macroscopic polarization of copolymer films of vinylidene fluoride with tetrafluoroethylene obtained with a modified apparatus assembled according to the Sawyer–Tower Circuit. The kinetics of the polarization process were analyzed taking into consideration the contributions of both bound and quasi-free (impurity) charges. It was shown that an "abnormal" decrease in conductivity was observed in fields near the coercive fields. This could be associated with the appearance of deep traps of the impurity charge carriers formed by the polar planes of β-phase crystals. The conductivity data obtained from the charge and current responses differed. It was concluded that chain segments contributing to polarization with sufficiently low fields were present in the amorphous phase. A comparison showed that the average size of β-phase crystals (crystals of X-ray diffraction reflection width) was almost one order of magnitude lower than the domain size obtained using piezoresponse force microscopy (PFM). The analysis of the fast-stage dielectric response before and after polarization indicated that as the external polarizing field increased in the ferroelectric polymer chains, conformational transitions occurred according to the T3GT3G− → (-TT-)n и TGTG → (-TT-)n types. This was accompanied by an increase in the effective dipole moment in the amorphous phase chains. The analysis of the IR spectroscopy data obtained in transmission and ATR modes revealed a difference in the conformational states of the chains in the core and surface parts of the film. [ABSTRACT FROM AUTHOR]

Although deep‐learning (DL) models suggest unprecedented prediction capabilities in tackling various chemical problems, their demonstrated tasks have so far been limited to the scalar properties including the magnitude of vectorial properties, such as molecular dipole moments. A rotation‐equivariant MolNet_Equi model, proposed in this paper, understands and recognizes the molecular rotation in the 3D Euclidean space, and exhibits the ability to predict directional dipole moments in the rotation‐sensitive mode, as well as showing superior performance for the prediction of scalar properties. Three consecutive operations of molecular rotation RM ${\left(R\left(M\right)\right)}$ , dipole‐moment prediction φμRM ${\left({\phi{} }_{\mu }\left(R\left(M\right)\right)\right)}$ , and dipole‐moment inverse‐rotation R-1φμRM ${\left({R}^{-1}\left({\phi{} }_{\mu }\left(R\left(M\right)\right)\right)\right)}$ do not alter the original prediction of the total dipole moment of a molecule φμM ${\left({\phi{} }_{\mu }\right(M\left)\right)}$ , assuring the rotational equivariance of MolNet_Equi. Furthermore, MolNet_Equi faithfully predicts the absolute direction of dipole moments given molecular poses, albeit the model has been trained only with the information on dipole‐moment magnitudes, not directions. This work highlights the potential of incorporating fundamental yet crucial chemical rules and concepts into DL models, leading to the development of chemically intuitive models. [ABSTRACT FROM AUTHOR]

This study introduces an inventive acetone-sensing device seamlessly integrated into a disposable face mask, enabling real-time continuous breath monitoring. The sensor demonstrates exceptional sensitivity, registering a response of 8.22 at 1 ppm and an impressive sensor response of 57.33 at 100 ppm of acetone concentration. Particularly noteworthy is the remarkable lower limit of detection (LOD) of 0.076 ppm within the concentration range of 0.1–0.8 ppm, underscored by a robust R2 value of 0.994. To validate practicality, the Pd/WO 3 sensor was fabricated onto cellulose paper and utilized for real-time breath analysis, yielding a substantial sensor response of 1.70 at 8 vol% (equivalent to a single exhale breath volume). The unique design incorporates a built-in disposable face mask, facilitating dependable and convenient real-time breath analysis. Additionally, this research explores the profound impact of introducing acetone and Pd atoms on the energy levels and dipole moments. The species elucidated through density functional theory (DFT) investigations encompassing WO 3 , WO 3 -acetone, Pd-WO 3 , and Pd-WO 3 -acetone species. This work presents an innovative and cost-effective approach for developing a portable, non-invasive, and highly sensitive acetone-sensing device, effectively integrated into a disposable face mask for real-time breath analysis. This pioneering technology holds immense potential for various applications in healthcare and beyond. [Display omitted] • This Pd/WO 3 based device can measures continuous exhaling breath. • Hierarchical structure confirmed by scanning and tunneling electron microscopy. • Binding energy peaks corresponding to W6+ and Pd0 oxidation states were observed. • Cellulose paper based device was integrated with disposable face mask. [ABSTRACT FROM AUTHOR]

In this work, a new type of high performance dielectric cyano-polynorbornene was designed, and small molecule semiconductors were added to control the energy storage performance of the composite films. [Display omitted] • A novel dipole glass polymer polynorbornene with cyano side-chain was designed and synthesized. • Three soluble molecular semiconductors were introduced into the polynorbornene matrix to form charge traps. • The breakdown mechanism of polymer dielectrics was investigated. • The polymer-based composite achieved maximum energy density of 6.2 J/cm3 and 4.5 J/cm3 at 100 °C and 150 °C, respectively. To meet the demand of film capacitors in harsh condition applications, research workers devote their effort to develop high temperature resistant polymer dielectrics with high energy density. In this paper, a new type of dipole glass polymer, polynorbornene containing cyano-group side chain (PDMBN) is prepared by ring opening metathesis polymerization. The high dipole moment of the cyano-group possesses high polarization, resulting in that the discharge energy density (U d) of 8.6 J/cm3 and efficiency of 84 % are found in the PDMBN at room temperature. Via using three organic semiconductors with increased electron affinity (NBTI, NBTI-SO 2 and NBTI-2SO 2) as the fillers, the energy storage properties of PDMBN matrix are further improved due to the binding effect of free electrons. In addition, the interfacial barrier height is inversely proportional to the temperature, electric field and electron affinity of fillers. As a result, 0.7- wt% NBTI-SO 2 /PDMBN achieves a maximal U d of 11.6 J/cm3 at 600 MV/m and room temperature. At elevated temperatures, the conduction loss of polymer PDMBN increases sharply, causing a rapid decline in energy storage performance. Nevertheless, the maximum U d of 0.7-wt%NBTI/PDMBN composite film at 100 °C and 150 °C can reach 6.2 J/cm3 and 4.5 J/cm3, respectively. This study is helpful for the design of polynorbornene dielectrics, and provides an important reference for the construction of carrier traps in polymer dielectrics at high temperature. [ABSTRACT FROM AUTHOR]

The traditional method of crumb rubber modified asphalt (CRMA) preparation can improve the stability but is not conducive to cleaner production. From the perspective of process optimization, ultrasound is introduced into the crumb rubber modified asphalt preparation process, and the high temperature, high pressure and high energy accompanied by the cavitation effect are used to generate free radical triggering chemical effects at the two-phase interface between crumb rubber and asphalt. In this paper, the influence of ultrasound on the compatibility and stability of crumb rubber modified asphalt system was evaluated by combining experiment and molecular dynamics simulation. An experimental platform for ultrasound-assisted preparation of crumb rubber modified asphalt was established. The effects of ultrasonic on the physical properties of asphalt and crumb rubber modified asphalt were studied through Brookfield viscosity test, thin film oven aging test and Fourier infrared spectroscopy. The base, aged, and ultrasonically treated asphalt samples were simulated using molecular dynamics, and various parameters such as Cohesive Energy Density (CED), Mean Square Displacement (MSD), and Free Volume Fraction (FFV) of asphalt and its components were calculated and analyzed. The results showed that under the ultrasonic-assisted preparation, the agglomeration phenomenon of rubber particles is weakened, the particle size is reduced, the penetration degree is reduced, and the compatibility between rubber and asphalt is improved. Under the action of ultrasonic, the MSD and diffusion coefficient of crumb rubber modified asphalt are much higher than other kinds of asphalt, the dipole moment is increased, and the molecular motion range is wider. This indicates that the diffusion ability of crumb rubber modified asphalt is significantly enhanced under the external force of ultrasonic simulation. The molecular bonds of crumb rubber modified asphalt changes greatly, the energy decreases obviously, and the system stability increases. In conclusion, ultrasonic action on crumb rubber modified asphalt preparation is a green and effective way to improve system stability and compatibility. • The crumb rubber modified asphalt was prepared by ultrasonic method, which improved the compatibility and stability. • Perl script is used to simulate the sinusoidal force of ultrasonic field, and the molecular diffusion ability is enhanced. • Ultrasonic technology has a positive effect on preventing crumb rubber particle agglomeration during short-term aging. • An efficient production method of modified asphalt prepared by ultrasonic was proposed in the process innovation. [ABSTRACT FROM AUTHOR]

Despite concrete efforts to Ir(III)-complex-based NIR-OLEDs/PLEDs, most of them previously reported are not of color-purity NIR-emission, due to the considerable visible-light remnants in the NIR-emissive protocols. Meanwhile, for the limited Ir(III)-complex-based color-purity NIR-OLEDs/PLEDs, it remains a great challenge to realize their high-performance, besides the tackling of non-all-solution-processed operation cost. In this paper, based on the molecular design of [Ir (dpbq) 2 (Ln)] (1 – 2 , n = 1–2), the highly conjugated HC^N-main ligand Hdpbq renders its Ir(III)-complexes' desirable color-purity NIR-phosphorescence (λ PL = 780 nm), while electrochemical properties and excited-state dynamics are deeply dependent on the varied N^OH-ancillary ligands with different electronic effects. Especially for the [Ir (dpbq) 2 (L2)] (2), its color-purity NIR-phosphorescent high-efficiency (Φ PL = 3.6 %) is arisen from augmented 3MLCT effect and large transition dipole moment (TDM). Importantly, upon its all-solution-processing device fabrication, the first-example of all-solution-processed and color-purity NIR-PLED (λ EL = 780 nm; η EQE Max = 1.4 %), the best of our knowledge, was realized. Using [Ir (dpbq) 2 (Ln)] (1 – 2 , n = 1–2) characteristic of color-purity NIR-phosphorescence (λ em = 780 nm) as dopants, the first-examples of all-solution-processed and color-purity NIR-PLEDs were realized. Especially for the [Ir (dpbq) 2 (L2)] (2), its high-efficiency (Φ PL = 3.6 % and η EQE Max = 1.4 %) is arisen from augmented 3MLCT effect and large transition dipole moment (TDM). [Display omitted] • C 1 -symmetric [Ir(C^N) 2 (N^O)]- bis -heteroleptic Ir(III)-complexes. • Color-purity near-infrared emission. • All-solution-processed polymer light-emitting diodes (PLEDs). [ABSTRACT FROM AUTHOR]

• Fourier transform spectroscopy with high absorption path length. • Line intensities for bands of 12C13CH 2 and 12C 2 HD. • 12C13CH 2 and 12C 2 HD line lists near 3.8 μ m for the databases. The intensities of minor acetylene isotopologues 12C13CH 2 and 12C 2 HD have been studied from Fourier transform spectra of acetylene in natural abundance using high optical path length. This study completes the work performed in the two first paper of the series (JQSRT 2023;295:108,413 and JQSRT 2023;311:108,771) where 71 bands of 12C 2 H 2 were studied in the Δ P = 4 spectral region (∼2400–2900 cm−1). In this work, 692 measured line intensities allowed to derive vibrational transition dipole moment squared (and sometimes Herman-Wallis coefficients) for 11 bands of 12C13CH 2 and 6 bands of 12C 2 HD. Using line positions and broadening parameters from literature, a line list has been generated for atmospheric and astrophysical applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• Dynamic heterogeneity in aromatic hydrocarbons-IL determined by structural properties of solute. • Diffusion of liquid clathrates from IL and aromatic hydrocarbons determined by structure of solute. • A study of the influence of the dipole moment and the structure of aromatic hydrocarbons on the dynamics of IL. The article considers in detail the formation of liquid clathrates in ionic liquids (IL) - aromatic hydrocarbons (benzene, toluene, anisole, phenol) systems and shows that the size and nature of the movement of liquid clathrates formed by IL components and aromatic hydrocarbons are determined by the structural properties of aromatic hydrocarbon molecules. In addition, the paper presents the results of a systematic study of the influence of the dipole moment and the structure of aromatic hydrocarbons on the dynamics of ionic liquid (IL) of dimethylimidazolium chloride and considers the heterogeneity dynamics of aromatic hydrocarbons in the IL at T = 400 K. [ABSTRACT FROM AUTHOR]

Nanocellulose finds various applications in advanced electrical devices due to its impressive mechanical properties, thermal stability, and degradability. Cellulose nanocrystals (CNCs) with excellent dielectric properties may act as a fresh dielectric plastic. In this study, a new strategy of small molecule modification was used to improve the dielectric constant, breakdown strength, and band gap of the CNCs. The dipole moments, dipole density, and the anisotropic impact of surface groups on the dielectric constant were studied. The number of sulfates in the CNCs showed a gradient due to alkali treatment and sulfonation, which allowed for a controlled range of the dielectric constant of nanocellulose between 4.9 and 11.9. TEMPO oxidation (2,2,6,6-tetramethylpiperidine-1-oxyl) and cyanoethylation of the CNCs further increased the dielectric constant to 11.1 and 13.2, respectively, and the dielectric loss 10−1. By understanding and innovating organic polymer dielectrics, we can provide significant benefits to the electronics and device industries. [ABSTRACT FROM AUTHOR]