Full CI benchmark calculations for molecular properties

Full CI calculations of first- and second-order properties are presented to provide benchmark results for comparisons with other methods, such as multireference CI(MRCI). The full CI(FCI) polarizability of F^– is computed using a double zeta plus polarization plus diffuse basis set. These FCI results are compared to those obtained at other levels of theory; the CASSCF/MRCI with Davidson correction results are in excellent agreement with the FCI. Differences between the polarizability results computed as a (numerical) second derivative of the energy or as an induced dipole moment are also discussed. FCI calculations are presented for the dipole moment and polarizability of HF, CH₂ and SiH₂ using a DZP basis set. Again, the CASSCF/MRCI values are in excellent agreement with the FCI results, whereas SDCI values, whether computed as an expectation value or as an energy derivative, are much worse. The results obtained using the CPF approach are in considerably better agreement with the FCI results than SDCI, and are similar in quality to the SDCI energy derivative results with the inclusion of Davidson's correction.     

淀粉塑料现状及发展前景

降解塑料发展迅速,经历了一段鱼龙混杂的开发过程后,人们终于认识到只有开发真正可降解的塑料才能对环境友好,造福人类,本文简述了目前国内外淀粉塑料发展现状并对各淀粉塑料的优缺点进行了分析,指出了春发展前景将是十分广阔的。     

Application of stress induces ascorbate peroxidases of S. polyrhiza for green-synthesis Cu nanoparticles

The objective of this study was to assess the effects of stress on physiology/biochemical component of S. polyrhiza and its impact on CuNPs synthesis and bioethanol production. NaCl with RV5 provokes oxidative stress in S. polyrhiza and significantly increase MAD, Proline, H₂O₂, ROS, SOD and APX activity compare to control condition. Starch accumulation in S. polyrhiza was found 354% higher and correspond 4.4 times higher ethanol yield under stress condition compare to control. CuNPs were synthesized with an average size of 23–26 nm by purified fraction of APX having 37 KDa MW, 1.44 IU specific activity. Synthesized CuNPs were stable up to 15 consecutive cycles and potency against wide range of reactive dyes. The maximum remedial efficiency of synthesized CuNPs for COD and BOD was 55263.3 ± 3298.5 mg/m³min. and 30560.3 ± 1987.5 mg/m³min. respectively for RV5 wastewater. 0.072 mg/g of bioethanol was produced from the wet pulp remaining after nanoparticles synthesis. High efficiency of CuNPs and significant production of Ethanol, indicate that the feasibility for circular model for continuous industrial wastewater treatment.     

Reprint of : Full counting statistics of Majorana interferometers

We study the full counting statistics of interferometers for chiral Majorana fermions with two incoming and two outgoing Dirac fermion channels. In the absence of interactions, the FCS can be obtained from the 4×4 scattering matrix S that relates the outgoing Dirac fermions to the incoming Dirac fermions. After presenting explicit expressions for the higher-order current correlations for a modified Hanbury Brown–Twiss interferometer, we note that the cumulant-generating function can be interpreted such that unit-charge transfer processes correspond to two independent half-charge transfer processes, or alternatively, to two independent electron-hole conversion processes. By a combination of analytical and numerical approaches, we verify that this factorization property holds for a general $\mathit{SO}\left(4\right)$ scattering matrix, i.e. for a general interferometer geometry.     

Rechargeable Potassium-Ion Full Cells Operating at −40 °C

Potassium-ion batteries (PIBs) are promising for cryogenic energy storage. However, current researches on low-temperature PIBs are limited to half cells utilizing potassium metal as an anode, and realizing rechargeable full cells is challenged by lacking viable anode materials and compatible electrolytes. Herein, a hard carbon (HC)-based low-temperature potassium-ion full cell is successfully fabricated for the first time. Experimental evidence and theoretical analysis revealed that potassium storage behaviors of HC anodes in the matched low-temperature electrolyte involve defect adsorption, interlayer co-intercalation, and nanopore filling. Notably, these unique potassiation processes exhibited low interfacial resistances and small reaction activation energies, enabling an excellent cycling performance of HC with a capacity of 175 mAh g⁻¹ at −40 °C (68 % of its room-temperature capacity). Consequently, the HC-based full cells demonstrated impressive rechargeability and high energy density above 100 Wh kg⁻¹_cathode at −40 °C, representing a significant advancement in the development of PIBs.     

Chiral Deep Eutectic Solvents Enable Full-Color and White Circularly Polarized Luminescence from Achiral Luminophores

Herein, chiral deep eutectic solvents (DES) are prepared by lauric acid as hydrogen bond donors (HBD) and chiral menthol as hydrogen bond acceptors (HBA). When achiral fluorescent molecules are dopedin the menthol-based chiral DES, they emit circularly polarized luminescence (CPL) with handedness controlled by the molecular chirality (l or d ) of menthol. Remarkably, the strategy is universal and a series of achiral fluorescent molecules can be endowed with CPL activity, showing a full-color and white CPL upon appropriate mixing, which paves the way to prepare white CPL materials. Interestingly, CPL appears only in a certain temperature range in the DES. Variable-temperature spectra and other characterization methods reveal that the H-bond network in the chiral DES plays an important role in inducing CPL. This work unveils how the interior structure as well as the hydrogen-bond network of a chiral DES can transfer its chirality to achiral luminophores for the first time and realizes a full-color and white CPL in a DES.     

Comprehensive screening and quantification of veterinary drugs in milk using UPLC–ToF-MS

Ultra-performance liquid chromatography combined with time-of-flight mass spectrometry (UPLC–ToF-MS) has been used for screening and quantification of more than 100 veterinary drugs in milk. The veterinary drugs represent different classes including benzimidazoles, macrolides, penicillins, quinolones, sulphonamides, pyrimidines, tetracylines, nitroimidazoles, tranquillizers, ionophores, amphenicols and non-steroidal anti-inflammatory agents (NSAIDs). After protein precipitation, centrifugation and solid-phase extraction (SPE), the extracts were analysed by UPLC–ToF-MS. From the acquired full scan data the drug-specific ions were extracted for construction of the chromatograms and evaluation of the results. The analytical method was validated according to the EU guidelines (2002/657/EC) for a quantitative screening method. At the concentration level of interest (MRL level) the results for repeatability (%RSD < 20% for 86% of the compounds), reproducibility (%RSD < 40% for 96% of the compounds) and the accuracy (80–120% for 88% of the compounds) were satisfactory. Evaluation of the CCβ values and the linearity results demonstrates that the developed method shows adequate sensitivity and linearity to provide quantitative results. Furthermore, the method is accurate enough to differentiate between suspected and negative samples or drug concentrations below or above the MRL. A set of 100 samples of raw milk were screened for residues. No suspected (positive) results were obtained except for the included blind reference sample containing sulphamethazine (88 μg/l) that tested positive for this compound. UPLC–ToF-MS combines high resolution for both LC and MS with high mass accuracy which is very powerful for the multi-compound analysis of veterinary drugs. The technique seems to be powerful enough for the analysis of not only veterinary drugs but also organic contaminants like pesticides, mycotoxins and plant toxins in one single method.     

Extinction, persistence and global stability in models of population growth

First, we systematize earlier results on the global stability of discrete model An+1=λAn+F(An−m) of population growth. Second, we invent the effect of delay m when F is unimodal. New, deep and strong results are discussed in Section 4, although Theorems 3-5 (Section 3) are still freshly new. This paper may be considered as a discrete version of our earlier work on the model [D.V. Giang, Y. Lenbury, Nonlinear delay differential equations involving population growth, Math. Comput. Modelling 40 (2004) 583-590]. We are mainly using ω-limit set of persistent solution, which is discussed in more general by P. Walters [An Introduction to Ergodic Theory, Springer-Verlag, Berlin, 1982].     

General Full Implicit Strong Taylor Approximations for Stiff Stochastic Differential Equations

In this paper, we present the backward stochastic Taylor expansions for a Ito process, including backward Ito-Taylor expansions and backward Stratonovich-Taylor expansions. We construct the general full implicit strong Taylor approximations (including Ito-Taylor and Stratonovich-Taylor schemes) with implicitness in both the deterministic and the stochastic terms for the stiff stochastic differential equations (SSDE) by employing truncations of backward stochastic Taylor expansions. We demonstrate that these schemes will converge strongly with corresponding order $1,2,3,\ldots$ Mean-square stability has been investigated for full implicit strong Stratonovich-Taylor scheme with order $2$, and it has larger mean-square stability region than the explicit and the semi-implicit strong Stratonovich-Taylor schemes with order $2$. We can improve the stability of simulations considerably without too much additional computational effort by using our full implicit schemes. The full implicit strong Taylor schemes allow a larger range of time step sizes than other schemes and are suitable for SSDE with stiffness on both the drift and the diffusion terms. Our numerical experiment shows these points.     

Full Metal Species Quantification of Metal Supported Catalysts Through Massive TEM Images Recognition

For a practical high-loading single-atom catalyst, it is prone to forming diverse metal species owing to either the synthesis inhomogeneity or the reaction induced aggregation. The diversity of this metal species challenges the discerning about the contributions of specific metal species to the catalytic performance, and thus hampers the rational catalyst design. In this paper, a distinct solution of dispersion analysis based on transmission electron microscopy imaging specialized for metal-supported catalysts has been proposed in the capability of full-metal-species quantification(FMSQ) from single atoms to nanoparticles, including dispersion densities, shape geometry, and crystallographic surface exposure. This solution integrates two image-recognition algorithms including the electron microscopy-based atom recognition statistics (EMARS) for single atoms and U-Net type deep learning network for nanoparticles in different shapes. When applied to the C₃N₄- and nitrogen-doped carbon-supported catalysts, the FMSQ method successfully identifies the specific activity contributions of Au single atoms and particles in butadiene hydrogenation, which presents remarkable variation with the metal species constitution. This work demonstrates a promising value of our FMSQ strategy for identifying the activity origin of heterogeneous catalysis.