Calculation of thermodynamic quantities of metals and alloys by the statistical moment method

The thermodynamic properties of metals and alloys are studied using the moment method in the statistical dynamics, which allows us to take into account the anharmonicity of thermal lattice vibrations and size mismatch of constituent atoms, going beyond the quasi-harmonic approximation. Within the fourth-order moment approximation, the free energy and equilibrium lattice spacing of the binary alloys are given explicitly in terms of the effective pair potentials and the second- and fourth-order vibrational constants. The long-range order (LRO) parameter η and order-disorder transition temperatures (ODTs) T_c of binary alloys are obtained by solving the explicit transcendental equations. The numerical calculations of thermodynamic quantities for Cu₃Au and β-CuZn alloys show that the inclusion of the anharmonicity of lattice vibration plays an essentially important role in determining the phase stabilities of metals and alloys.     

Effect of fluid Prandtl number on heat transfer characteristics in internally heated liquid pools with Rayleigh numbers up to 10

This paper presents an analysis of effects of the fluid Prandtl number (Pr) on natural convection heat transfer in volumetrically heated liquid pools. Experimental and computational studies performed in the past are reviewed, with particular emphasis on the analysis of Pr number effects. As a practical exercise, numerical analysis is performed for two-dimensional square, semicircular and elliptical enclosures, and for three-dimensional semicircular and hemispherical cavities, to investigate the physics of the effect of the Pr number on heat transfer in internally heated liquid pools with Rayleigh numbers up to 10¹². It was found that the fluid Prandtl number has a small effect on heat transfer in the convection-dominated regions (near the top surface and side walls) of the enclosures. The decrease of the Pr number leads to the decrease of the top and side wall Nusselt (Nu) numbers. The effects of the Pr number on the Nu number at the bottom surface of the enclosures are found to be significant and they become larger with increasing Rayleigh numbers. Two physical mechanisms, i.e. thermal diffusivity and kinematic viscosity phenomena, have been proposed to explain the fluid Prandtl number effects. Calculational results have been used to quantify the significance and the area of influence for each mechanism. Also, strong dependence on the geometry (curvilinearity) of the downward cooled pool surface has been found.     

Plasticity theory of ductile fracture by void growth and coalescence

The axisymmetric cold forging is used in the automobile industry to manufacture the formed parts en masse. But, this process is often limited by the onset of surface cracking which reduces the quality of the final product. In this paper, the theoretical investigation of the initiation of the ductile fracture in axisymmetric upsetting processes is carried out using a simple method of analysis. The developed method is based on the theory of plasticity and a fracture criterion, in which the influence of the growth and coalescence of the cylindrical and spherical voids is considered. The cracking at the free surface of the cylindrical billet is modelled. Dedicated to Professor Theordor Lehmann, Bochum     

Magnetic Fe(2)MO(4) (M:Fe, Mn) activated carbons: fabrication, characterization and heterogeneous Fenton oxidation of methyl orange

We present a simple and efficient method for the fabrication of magnetic Fe(2)MO(4) (M:Fe and Mn) activated carbons (Fe(2)MO(4)/AC-H, M:Fe and Mn) by impregnating the activated carbon with simultaneous magnetic precursor and carbon modifying agent followed by calcination. The obtained samples were characterized by nitrogen adsorption isotherms, X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM), and the catalytic activity in heterogeneous Fenton oxidation of methyl orange (MO) was evaluated. The resulting Fe(2)MnO(4)/AC-H showed higher catalytic activity in the methyl orange oxidation than Fe(3)O(4)/AC-H. The effect of operational parameters (pH, catalyst loading H(2)O(2) dosage and initial MO concentration) on degradation performance of the oxidation process was investigated. Stability and reusability of selected catalyst were also tested.     

Weakly Binding Molecules-Based Fast Charging Li-Ion Batteries

Fast charging of Li-ion batteries (LIBs) beyond standard 0.3 C (charged in 3.3 h) are desperately pursued but hindered by sluggish desolvation kinetics of ethylene carbonate-based traditional electrolyte, and Li-plating and dendrites growth at graphite anode and fire hazard. Herein, a new class of weakly binding all linear molecules-based nonflammable electrolyte (WNLE) is reported, comprising 1 m LiPF₆ in ethyl methyl carbonate and 2,2,2-trifluoroethyl acetate with additives for 10–20 times faster charging LIBs than traditional ones. The critical benefits of WNLE are 44% lower viscosity, 62% higher Li⁺ diffusion coefficient, 20% higher Li⁺ transference number, and 17% lower desolvation energy, which promotes diffusion kinetics and desolvation kinetics of Li⁺ in the vicinity of graphite anode enabling dendrites-free LIB, along with nonflammability. Under 3 C (charged in 20 min), WNLE-based industrial 800 mAh graphite//LiNi_0.8Mn_0.1Co_0.1O₂ (high active mass 13 mg cm⁻²) Li-ion pouch battery achieves outstanding 700 cycles, delivering 82% capacity retention and high Coulombic efficiencies ≈100%. Robust solid electrolyte interphase layers formed at the anode and cathode mitigate interfacial failures, making fast charge to 7 C and longer cycle-life. This new class of electrolyte formulation is a promising solution and a new opportunity to realize safe and long operation of fast-charging LIBs for practical applications.     

Differential Cytotoxicity of Curcumin-Loaded Micelles on Human Tumor and Stromal Cells

Although curcumin in the form of nanoparticles has been demonstrated as a potential anti-tumor compound, the impact of curcumin and nanocurcumin in vitro on normal cells and in vivo in animal models is largely unknown. This study evaluated the toxicity of curcumin-loaded micelles in vitro and in vivo on several tumor cell lines, primary stromal cells, and zebrafish embryos. Breast tumor cell line (MCF7) and stromal cells (human umbilical cord vein endothelial cells, human fibroblasts, and human umbilical cord-derived mesenchymal stem cells) were used in this study. A zebrafish embryotoxicity (FET) assay was conducted following the Organisation for Economic Co-operation and Development (OECD) Test 236. Compared to free curcumin, curcumin PM showed higher cytotoxicity to MCF7 cells in both monolayer culture and multicellular tumor spheroids. The curcumin-loaded micelles efficiently penetrated the MCF7 spheroids and induced apoptosis. The nanocurcumin reduced the viability and disturbed the function of stromal cells by suppressing cell migration and tube formation. The micelles demonstrated toxicity to the development of zebrafish embryos. Curcumin-loaded micelles demonstrated toxicity to both tumor and normal primary stromal cells and zebrafish embryos, indicating that the use of nanocurcumin in cancer treatment should be carefully investigated and controlled.     

Cardiac Disease Alters Myocardial Tissue Levels of Epoxyeicosatrienoic Acids and Key Proteins Involved in Their Biosynthesis and Degradation

CYP2J2 is the main epoxygenase in the heart that is responsible for oxidizing arachidonic acid to cis-epoxyeicosatrienoic acids (EETs). Once formed, EETs can then be hydrolyzed by soluble epoxide hydrolase (sEH, encoded by EPHX2) or re-esterified back to the membrane. EETs have several cardioprotective properties and higher levels are usually associated with better cardiac outcomes/prognosis. This study investigates how cardiovascular disease (CVD) can influence total EET levels by altering protein expression and activity of enzymes involved in their biosynthesis and degradation. Diseased ventricular cardiac tissues were collected from patients receiving Left Ventricular Assist Device (LVAD) or heart transplants and compared to ventricular tissue from controls free of CVD. EETs, and enzymes involved in EETs biosynthesis and degradation, were measured using mass spectrometric assays. Terfenadine hydroxylation was used to probe CYP2J2 activity. Significantly higher cis- and trans-EET levels were observed in control cardiac tissue (n = 17) relative to diseased tissue (n = 24). Control cardiac tissue had higher CYP2J2 protein levels, which resulted in higher rate of terfenadine hydroxylation, compared to diseased cardiac tissues. In addition, levels of both NADPH-Cytochrome P450 oxidoreductase (POR) and sEH proteins were significantly higher in control versus diseased cardiac tissue. Overall, alterations in protein and activity of enzymes involved in the biosynthesis and degradation of EETs provide a mechanistic understanding for decreased EET levels in diseased tissues.     

CaC2-CaF2渣系对铁水脱砷的研究

采用CaC₂-CaF₂渣系作为脱砷剂,在实验室范围内进行了铁水还原脱砷的研究。
实验是在钼丝炉内,Ar气氛下,石墨坩埚中进行的。研究了温度、渣成份、渣量、初砷含量和铁水含si量等因素对脱神效率的影响。
通过热力学分析说明了在钢铁溶液中,只能还原脱砷而不能氧化脱砷;用CaO-CaF₂、CaC₂-CaF₂渣系对铁水同时脱硫脱磷脱砷是不可能的。     

Modelling of heat and mass transfer processes during core melt discharge from a reactor pressure vessel

The objective of this paper is to study the heat and mass trasnfer processes related to core melt discharge from a reactor vessel in a light water reactor severe accident. The phenomenology modelled includes the convection in, and heat transfer from, the melt pool in contact with the vessel lower head wall, the fluid dynamics and heat transfer of the melt flow in the growing discharge hole and multi-dimensional heat conduction in the ablating lower head wall. A research programme is underway at the Royal Institute of Technology (Kungliga Tekniska Högskolan, KTH) to (1) identify the dominant heat and mass transfer processes determining the characteristics of the lower head ablation process: (2) develop and validate efficient analytical/computational models for these processes; (3) apply models to assess the character of the melt discharge process in a reactor-scale situation; (4) determine the sensitivity of the melt discharge to structural differences and variations in the in-vessel melt progression scenarios. The paper also presents a comparison with recent results of vessel hole ablation experiments conducted at KTH with a melt simulant.