Barium ferrite particulates prepared by a salt-melt method

Barium ferrite particulates have been prepared by coprecipitation and calcination in a flux of NaCl-KCl. It was found that a flux containing more than 30 wt% KCl tends to seriously deteriorate the magnetic properties of resultant perticulates. The flux with 10 wt% KCl or less showed promising results. A Ba(CoZr)_0.75Fe_10.5O₁₉ particulate showed the best properties, i.e., a saturation magnetization of 68.5, a squareness ratio of 0.49, and a coercivity of 1280 Oe, when calcined in NaCl at 900°C for 4 h.     

Spectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes

Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine ( 5 ) and pyridoindolenine ( 6 ) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV-Vis absorption properties in the Soret band region. The theoretical second-order nonlinear optical property, electric dipole moment (μ), dispersion-free dipole polarizability (α) and first hyper-polarizability values were calculated by density functional theory and time dependent density functional theory. The ab-initio quantum mechanical calculation by time-dependent Hartree-Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second-order, static, and dynamic third-order (γ) hyper-polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single-photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.     

Improving imprinted shape cavities of molecularly imprinted sol–gel host matrix with minimal relaxation for sensing of creatinine

Journal of Sol-Gel Science and Technology - Molecularly imprinted polymer (MIP) is of great attention in biomimetic recognition systems due to its selective molecular recognition towards any guest...     

A Multiobjective Hybrid Metaheuristic Approach for GIS-based Spatial Zoning Model

This paper presents a multiobjective hybrid metaheuristic approach for an intelligent spatial zoning model in order to draw territory line for geographical or spatial zone for the purpose of space control. The model employs a Geographic Information System (GIS) and uses multiobjective combinatorial optimization techniques as its components. The proposed hybrid metaheuristic consists of the symbiosis between tabu search and scatter search method and it is used heuristically to generate non-dominated alternatives. The approach works with a set of current solution, which through manipulation of weights are optimized towards the non-dominated frontier while at the same time, seek to disperse over the frontier by a strategic oscillation concept. The general procedure and its algorithms are given as well as its implementation in the GIS environment. The computation has resulted in tremendous improvements in spatial zoning.     

Matrix Product State Simulations of Non-Equilibrium Steady States and Transient Heat Flows in the Two-Bath Spin-Boson Model at Finite Temperatures

Simulating the non-perturbative and non-Markovian dynamics of open quantum systems is a very challenging many body problem, due to the need to evolve both the system and its environments on an equal footing. Tensor network and matrix product states (MPS) have emerged as powerful tools for open system models, but the numerical resources required to treat finite-temperature environments grow extremely rapidly and limit their applications. In this study we use time-dependent variational evolution of MPS to explore the striking theory of Tamascelli et al. (Phys. Rev. Lett. 2019, 123, 090402.) that shows how finite-temperature open dynamics can be obtained from zero temperature, i.e., pure wave function, simulations. Using this approach, we produce a benchmark dataset for the dynamics of the Ohmic spin-boson model across a wide range of coupling strengths and temperatures, and also present a detailed analysis of the numerical costs of simulating non-equilibrium steady states, such as those emerging from the non-perturbative coupling of a qubit to baths at different temperatures. Despite ever-growing resource requirements, we find that converged non-perturbative results can be obtained, and we discuss a number of recent ideas and numerical techniques that should allow wide application of MPS to complex open quantum systems.     

OH+C2H3F的反应机理及产物支化比反应的理论研究

本文对HOC₂H₃F可能解离通道的势能面进行从头算CCSD(T)/CBS//B3LYP/6-311G(d,p)计算,同时对速率常数进行Rice-Ramsperger-Kassel-Marcus计算. 生成主要产物CH₂CHO+HF最有利的反应途径是OHC₂H₃F→i2→TS14→i6→TS9→i3→TS3→CH₂CHO+HF,其中速率决定步骤是HF通过TS11从CO桥接位置解离,能量比反应物高3.8 kcal/mol. 借助中间态TS14,F原子从C_α迁移到C_β位置生成CH₂O+CH₂F,然后通过中间态TS16,H从O迁移到C_α位置;通过中间态TS5,C-C键断裂生成产物,其能量比反应物低1.8 kcal/mol,比TS11低4.0 kcal/mol.