Global existence and time decay of the non-cutoff Boltzmann equation with hard potential

This paper is concerned with the Cauchy problem on the Boltzmann equation without angular cutoff assumption for hard potential in the whole space. When the initial data is a small perturbation of a global Maxwellian, the global existence of solution to this problem is proved in unweighted Sobolev spaces $H^N\left({\mathbb{R}}_{x,v}^6\right)$ with $N\ge 2$. But if we want to obtain the optimal temporal decay estimates, we need to add the velocity weight function, in this case the global existence and the optimal temporal decay estimate of the Boltzmann equation are all established. Meanwhile, we further gain a more accurate energy estimate, which can guarantee the validity of the assumption in Chen et al. (0000).     

Dark Energy with Phantom Crossing and the H0 Tension

We investigate the possibility of phantom crossing in the dark energy sector and the solution for the Hubble tension between early and late universe observations. We use robust combinations of different cosmological observations, namely the Cosmic Microwave Background (CMB), local measurement of Hubble constant (H0), Baryon Acoustic Oscillation (BAO) and SnIa for this purpose. For a combination of CMB+BAO data that is related to early universe physics, phantom crossing in the dark energy sector was confirmed at a 95% confidence level and we obtained the constraint H0=71.0−3.8+2.9 km/s/Mpc at a 68% confidence level, which is in perfect agreement with the local measurement by Riess et al. We show that constraints from different combinations of data are consistent with each other and all of them are consistent with phantom crossing in the dark energy sector. For the combination of all data considered, we obtained the constraint H0=70.25±0.78 km/s/Mpc at a 68% confidence level and the phantom crossing happening at the scale factor am=0.851−0.031+0.048 at a 68% confidence level.     

Portable single-sided NMR measurements at variable temperatures: Implementation of a thermo-controlled device and application to the heating of bread dough

A temperature control unit was implemented to vary the temperature of samples studied on a commercial Mobile Universal Surface Explorer nuclear magnetic resonance (MOUSE-NMR) apparatus. The device was miniaturized to fit the maximum MOUSE sampling depth (25 mm). It was constituted by a sample holder sandwiched between two heat exchangers placed below and above the sample. Air was chosen as the fluid to control the temperature at the bottom of the sample, at the interface between the NMR probe and the sample holder, in order to gain space. The upper surface of the sample was regulated by the circulation of water inside a second heat exchanger placed above the sample holder. The feasibility of using such a device was demonstrated first on pure water and then on several samples of bread dough with different water contents. For this, T1 relaxation times were measured at various temperatures and depths and were then compared with those acquired with a conventional compact closed-magnet spectrometer. Discussion of results was based on biochemical transformations in bread dough (starch gelatinization and gluten heat denaturation). It was demonstrated that, within a certain water level range, and because of the low magnetic field strength of the MOUSE, a linear relationship could be established between T1 relaxation times and the local temperature in the dough sample.     

Influence of Polarity and Activation Energy in Microwave–Assisted Organic Synthesis (MAOS)

The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol⁻¹ and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation.     

Plasmon Coupling-Induced Hot Electrons for Photocatalytic Hydrogen Generation

We present the fabrication of core-shell-satellite Au@SiO₂-Pt nanostructures and demonstrate that LSPR excitation of the core Au nanoparticle can induce plasmon coupling effect to initiate photocatalytic hydrogen generation from decomposition of formic acid. Further studies suggest that the plasmon coupling effect induces a strong local electric field between the Au core and Pt nanoparticles on the SiO₂ shell, which enables creation of hot electrons on the non-plasmonic-active Pt nanoparticles to participate hydrogen evolution reaction on the Pt surface. In addition, small SiO₂ shell thickness is required in order to obtain a strong plamon coupling effect and achieve efficient photocatalytic activities for hydrogen generation.     

Molecular structure,vibrational spectroscopic and chemical reactivity of nematogenic p-n-alkylbenzoic acids: A comparative computational analysis

Molecular structure and vibrational spectroscopic studies of higher homologous series nematogenic p-n-alkylbenzoic acids (nBAC) that have 6 (6BAC) and 7 (7BAC) carbon atoms in the alkyl chain have been investigated using the Density Functional Becke3-Lee-Yang-Parr (B3LYP) level with the basis set 6-31++G (d.p) and Hartree Fock (HF) with the same basis set. The observed vibrational spectra has been resolved and assigned in detail for comparision with both the molecules. These results indicate that DFT and HF values are slightly different at both the levels. A comparision of chemical reactivity such as HOMO (E_H), LUMO (E_L) energies, energy gap (E_g), ionization energy (I), electron affinity (A), electro negativity (χ), chemical hardness (η), electronic chemical potential (μ), electrophilicity index (ω), and softness (S) has been made. It has been observed that the decrement has occurred in the energy band gap value of isolated molecule with increment in alkyl chain length. This provides valuable information regarding enhancing the stability of liquid crystal materials by maintaining the conductivity.     

Recent Advances of Freestanding Cathodes for Li-S Batteries

Lithium-sulfur batteries (LSBs) with high energy density and low cost have been recognized as one of the most promising next-generation energy storage systems. Although it has taken decades of development, the practical application of LSBs has been hindered by several inherent obstacles, particularly the severe shuttle effect and sluggish reaction kinetics in the sulfur cathode. Various strategies have been proposed to address these problems via rational design of electrode materials and configurations. Freestanding sulfur cathode could be a promising strategy to improve the sulfur mass loading at the cathode level and energy density of LSBs. This minireview will briefly summary the recent advances in freestanding cathodes for LSBs. The advantages and disadvantages of various freestanding cathodes are discussed and the prospects for the development of flexible cathodes are envisioned.     

An investigation on the defect structures and spin Hamiltonian parameters for the two orthorhombic Ti3+ centers in ZnWO4

By employing the perturbation formulae of the spin Hamiltonian parameters (SHPs) (g factors g_xx, g_yy, g_zz, hyperfine structure constants A_xx, A_yy, A_zz and superhyperfine parameters A_xx׳, A_yy׳, A_zz׳) for a 3d¹ ion in orthorhombically elongated octahedra and tetrahedra, the defect structures and the experimental EPR spectra are theoretically and systematically investigated for the two orthorhombic Ti³⁺ centers C₁ and C₂ in ZnWO₄. Center C₁ is ascribed to the impurity Ti³⁺ at host W⁶⁺ site associated with two nearest neighbor oxygen vacancies due to charge compensation. The resultant tetrahedral [TiO₄]^5– cluster is determined to undergo the local orthorhombic elongation distortion, characterized by the axial distortion angle Δθ (=θ–θ₀≈–6.84°) of the local impurity-ligand bond angle θ related to θ₀ (≈54.74°) and the perpendicular distortion angle Δε (=ε–ε₀≈2.5°) related to ε₀ (≈45°) of an ideal tetrahedron because of the Jahn–Teller effect. Center C₂ is attributed to Ti³⁺ on Zn²⁺ site, and this octahedral [TiO₆]^9– cluster may experience the local axial elongation ΔZ (≈0.001 Ǻ) and the planar bond angle variation Δφ (≈9.1°) due to the Jahn–Teller effect, resulting in a more regular oxygen octahedron. All the calculated SHPs (i.e., g factors for both centers, the hyperfine structure constants for center C₂ and superhyperfine parameters of next nearest neighbor ligand W for center C₁) show good agreement with the observed values. However, the theoretical results based on the previous assignment of center C₁ as Ti³⁺ on W⁶⁺ site with only one nearest planar oxygen vacancy (i.e., five-fold coordinated octahedral [TiO₅]^7– cluster) show much worse agreement with the experimental data. The defect structures and the SHPs (especially the g anisotropies) are discussed for both centers. The present studies on the superhyperfine parameters of ligand W⁶⁺ for center C₁ would be helpful to further investigations on the superhyperfine interactions of cation ligands which were rather scarcely treated before.     

Could chroman-4-one derivative be a better inhibitor of PTR1? – Reason for the identified disparity in its inhibitory potency in Trypanosoma brucei and Leishmania major

Most notable Kinetoplastids are of the genus Trypanosoma and Leishmania, affecting several millions of humans in Africa and Latin America. Current therapeutic options are limited by several drawbacks, hence the need to develop more efficacious inhibitors. An investigation to decipher the mechanism behind greater inhibitory potency of a chroman-4-one derivative (compound 1) in Trypanosoma brucei pteridine reductase 1 (TbPTR1) and Leishmania major pteridine reductase 1 (LmPTR1) was performed. Estimation of ΔG_bind revealed that compound 1 had a greater binding affinity in TbPTR1 with a ΔG_bind value of −49.0507 Kcal/mol than −29.2292 Kcal/mol in LmPTR1. The ΔGbind in TbPTR1 were predominantly contributed by “strong” electrostatic energy compared to the “weak” van der Waals in LmPTR1. In addition to this, the NADPH cofactor contributed significantly to the total energy of TbPTR1. A characteristic weak aromatic π interaction common in PTR1 was more prominent in TbPTR1 than LmPTR1. The consistent occurrence of high-affinity conventional hydrogen bond interactions as well as a steady interaction of crucial active site residues like Arg14/Arg17, Ser95/Ser111, Phe97/Phe113 in TbPTR1/LmPTR1 with chroman-4-one moiety equally revealed the important role the moiety played in the activity of compound 1. Overall, the structural and conformational analysis of the active site residues in TbPTR1 revealed them to be more rigid than LmPTR1. This could be the mechanism of interaction TbPTR1 employs in exerting a greater potency than LmPTR1. These findings will further give insight that will be assistive in modifying compound 1 for better potency and the design of novel inhibitors of PTR1.     

从废水到新能源:光催化燃料电池的优化与应用

随着经济的飞速发展,社会对能源的需求日益扩大,对工业废水的无害化处理也提出了更高的要求。光催化燃料电池 (photocatalytic fuel cell, PFC) 在燃料电池中引入半导体光催化材料作为电极,实现了有机污染物高效降解和同步对外产电的双重功能,在废水无害化与资源化利用方面具有潜在的应用价值。半导体光催化电极是PFC系统高效运行的核心组件,增强其可见光响应和光生载流子分离是提高PFC性能的关键策略。反应器结构设计和运行参数优化也有利于改善PFC性能。本文从PFC基本原理和应用入手,综述了PFC在环境污染物资源化处理中的研究进展,并详细阐述了提高PFC的污染控制性能和产电效率的优化手段,为进一步设计高效稳定的PFC系统并实现其在水污染控制和清洁能源生产中的应用提供理论指导。