beta(+)/EC decay and systematic analysis of Ir-176,Ir-178

The gamma rays following the beta(+)/EC decay of Ir-176,Ir-178 nuclei have been investigated using in-beam gamma-ray experiment. In addition, with the aid of a helium-jet recoil fast tape transport system, the beta(+)/EC decay of Ir-176 was further studied, the new gamma rays were proved and a low-spin isomer was proposed in Ir-176. The isomeric state was analysized according to the systematics in neighboring nuclei.

Thermochemical and thermal analysis on N-(p-methylphenyl)-N '-(2-pyridyl)urea

Low temperature heat capacities of N-(p-methylphenyl)-N'-(2-pyridyl)urea were determined by adiabatic calorimetry method in the temperature range from 80 to 370 K. It was found that there was not any heat anomaly in this temperature region. Based on the experimental data, some thermodynamic function results were obtained. Thermal stability and decomposition characteristics analysis of N-(p-methylphenyl)-N'-(2-pyridyl)urea were carried out by DSC and TG. The results indicated that N-(p-methylphenyl)-N'-(2-pyridyl)urea started to melt at ca. 426 K (153degreesC) and the melting peak located at 447.01 K (173.86degreesC). The melting enthalpy was 204.445 kJ mol(-1) (899.6 J g(-1)). The decomposition peak of N-(p-methylphenyl)-N'-(2-pyridyl)urea was found at 499.26 K (226.11degreesC) from DSC curve. This result was similar with that from TG and DTG experiment, in which the mass loss peak was determined as 500.4 K (227.2degreesC).

Calorimetric study and thermal analysis of crystalline nicotinic acid

As one primary component of Vitamin B-3, nicotinic acid [pyridine 3-carboxylic acid] was synthesized, and calorimetric study and thermal analysis for this compound were performed. The low-temperature heat capacity of nicotinic acid was measured with a precise automated adiabatic calorimeter over the temperature rang from 79 to 368 K. No thermal anomaly or phase transition was observed in this temperature range. A solid-to-solid transition at T-trs = 451.4 K, a solid-to-liquid transition at T-fus = 509.1 K and a thermal decomposition at T-d = 538.8 K were found through the DSC and TG-DTG techniques. The molar enthalpies of these transitions were determined to be Delta(trs)H(m =) 0.81 kJ mol(-1), Delta(fus)H(m) 27.57 kJ mol(-1) and Delta(d)H(m) = 62.38 kJ mol(-1), respectively, by the integrals of the peak areas of the DSC curves.

Thermodynamic study of ibuprofen by adiabatic calorimetry and thermal analysis

Molar heat capacities of ibuprofen were precisely measured with a small sample precision automated adiabatic calorimeter over the temperature range from 80 to 400 K. The polynomial functions of C-p,C-m (J K-1 mol(-1)) versus T were established on the heat capacity measurements by means of the least fitting square method. The functions are as follows: for solid ibuprofen, at the temperature range of 79.105 K less than or equal to T less than or equal to 333.297 K, C-p,C-m = 144.27 + 77.046X + 3.5171X(2) + 10.925X(3) + 11.224X(4), where X = (T - 206.201)/127.096; for liquid ibuprofen, at the temperature range of 353.406 K less than or equal to T less than or equal to 378.785 K, C-p,C-m = 325.79 + 8.9696X - 1.6073X(2) - 1.5145 X-3, where X = (T - 366.095)/12.690. A fusion transition at T = 348.02 K was found from the C-p-T curve. The molar enthalpy and entropy of the fusion transition were determined to be 26.65 kJ mol(-1) and 76.58 J mol(-1) K-1, respectively. The thermodynamic functions on the base of the reference temperature of 298.15 K, (H-T - H-298.15) and (S-T - S-298.15), were derived. Thermal characteristic of ibuprofen was studied by thermo-gravimetric analysis (TG-DTG) and differential scanning calorimeter (DSC). The temperature of fusion, the molar enthalpy and entropy of fusion obtained by DSC were well consistent with those obtained by adiabatic calorimeter. The evaporation process of ibuprofen was investigated further by TG and DTG, and the activation energy of the evaporation process was determined to be 80.3 +/- 1.4 kJ mol(-1). (C) 2003 Elsevier B.V. All rights reserved.

Calorimetric study and thermal analysis of berberine sulphate

The heat capacities of berberine sulphate [(C20H18NO4)(2)SO4.3H(2)O] were measured from 80 to 390 K by means of an automated adiabatic calorimeter. Smoothed heat capacities,{H-T-H-298.15} and {S-T-S-298.15} were calculated. The loss of crystalline water started at about 339.3+/-0.2 K, and its peak temperature was 365.8+/-0.6 K. The peak temperature of decomposition for berberine sulphate was at about 391.4+/-0.4 K by DSC curve. TG-DTG analysis of this material was carried out in temperature range from 310 to 970 K. TG and DSC curves show that there is no melting in the whole heating process.

Bonding and correlation analysis of various SiCO isomers

The structural properties for various SiCO isomers in the singlet and triplet states have been investigated using CASSCF methods with a 6-311 +G* basis set and also using three DFT and MP2 with same basis set for those systems except for the linear singlet state. The detailed bonding character is discussed, and the state-state correlations and the isomerization mechanism are also determined. Results indicate that there are four different isomers for each spin state, and for all isomers, the triplet state is more stable than the corresponding singlet state. The most stable is the linear SiCO ((3)Sigma(-)) species and may be refer-red to the ground state. At the CASSCF-MP2(full)/6-311+G* level, the state-state energy separations of the other triplet states relative to the ground state are 43.2 (cyclic), 45.2 (linear SiOC), and 75.6 kcal/mol (linear CSiO), respectively, whereas the triplet-singlet state excitation energies for each configuration are 17.3 (linear SiCO), 2.2 (cyclic SiCO), 10.2 (linear SiOC), and 18.5 kcal/mol (linear CSiO), respectively. SiCo ((3)Sigma(-)) may be classified as silene (carbonylsilene), and its COdelta- moiety possesses CO- property. The dissociation energy of the ground state is 42.5 kcal/mol at the CASSCF-MP2(full)/6-311+G* level and falls within a range of 36.5-41.5 kcal/mol at DFT level, and of 23.7-28.9 kcal/mol at the wave function-correlated level, whereas the vertical IP is 188.8 kcal/mol at the CASSCF-MP2(full)/6-311+G* level and is very close to the first IP of Si atom. Three linear isomers (SiCO, SiOC, and CSiO) have similar structural bonding character. SiOC may be referred to the iso-carbonyl Si instead of the aether compound, whereas the CSiO isomer may be considered as the combination of C (the analogue of Si) with SiO (the analogue of CO). The bonding is weak for all linear species, and the corresponding potential energy surfaces are flat, and thus these linear molecules are facile. Another important isomer is of cyclic structure, it may be considered as the combination of CO with Si by the side pi bond. This structure has the smallest triplet state-singlet state excitation energy (similar to2.2 kcal/mol); the C-O bonds are longer, and the corresponding vibrational frequencies are significantly smaller than those of the other linear species. This cyclic species is not classified as an epoxy compound. State-state correlation analysis and the isomerization pathway searches have indicated that there are no direct correlations among three linear structures for each spin state, but they may interchange by experiencing two transition states and one cyclic intermediate. The easiest pathway is to break the Si-O bond to go to the linear SiCO, but its inverse process is very difficult. The most difficult process is to break the C-O bond and to go to the linear CSiO.

Excretion pattern investigation of urinary normal and modified nucleosides of breast cancer patients by RP-HPLC and factor analysis method

Modified nucleosides, formed post-transcriptionally in RNA by a number of modification enzymes, are excreted in abnormal levels in the urine of patients with malignant tumors. To test their usefulness as tumor markers, and to compare them with the conventional tumor markers, a reversed-phase high-performance liquid chromatographic (RP-HPLC) method and a factor analysis method have been used to study the excretion pattern of nucleosides of breast cancer patients. A clear cut differentiation of the breast cancer group and the healthy individuals in two clusters without overlapping was obtained. Copyright (C) 2000 John Wiley & Sons, Ltd.

Estimation and Spatiotemporal Analysis of Methane Emissions from Agriculture in China

National Natural Science Foundation of China [30721140307, 30590380]; Chinese Academy of Sciences (CAS) [KZCX2-YW-432]

Spatial distribution of soil heavy metal pollution estimated by different interpolation methods: Accuracy and uncertainty analysis

Mapping the spatial distribution of contaminants in soils is the basis of pollution evaluation and risk control. Interpolation methods are extensively applied in the mapping processes to estimate the heavy metal concentrations at unsampled sites. The performances of interpolation methods (inverse distance weighting, local polynomial, ordinary kriging and radial basis functions) were assessed and compared using the root mean square error for cross validation. The results indicated that all interpolation methods provided a high prediction accuracy of the mean concentration of soil heavy metals. However, the classic method based on percentages of polluted samples, gave a pollution area 23.54-41.92% larger than that estimated by interpolation methods. The difference in contaminated area estimation among the four methods reached 6.14%. According to the interpolation results, the spatial uncertainty of polluted areas was mainly located in three types of region: (a) the local maxima concentration region surrounded by low concentration (clean) sites, (b) the local minima concentration region surrounded with highly polluted samples; and (c) the boundaries of the contaminated areas. (C) 2010 Elsevier Ltd. All rights reserved.

Influence of Inter-Fiber Spacing and Interfacial Adhesion on Failure of Multi-Fiber Model Composites: Experiment and Numerical Analysis

The uniaxial tension experiments on glass-fiber-reinforced epoxy matrix composites reveal that the fragmentations of fibers display vertically aligned fracture, clustered fracture, coordinated fracture, and random fracture with the increase of inter-fiber spacing. The finite element analysis indicates that the fragmentations of fibers displaying different phenomena are due to the stress concentration as well as the inherent randomness of fiber defects, which is the dominant factor. The experimental results show that matrices adjacent to the fiber breakpoints all exhibit birefringent-whitening patterns for the composites with different interfacial adhesion strengths. The larger the extent of the interfacial debonding, the less the domain of the birefringent-whitening patterns. The numerical analysis indicates that the orientation of the matrix adjacent to a fiber breakpoint is caused by the interfacial shear stress, resulting in the birefringent-whitening patterns. The area of shear stress concentrations decides on the domain of the birefringent-whitening patterns.