Calculation of nonlinear optical properties of KNdP4O12

The second-order nonlinear optical (NLO) tensor coefficients of KNdP4O12 (KNP) are theoretically predicted from its crystal structural data, by using the chemical bond theory of complex crystals and the modified bond charge model. Linear and nonlinear optical contributions of each type of bond to the total linearity (chi) and nonlinearity (d(ij)) of KNP are quantitatively determined. The structure-property relationship of KNP is systematically investigated, from the chemical bond viewpoint. Based on the discussion of its structural modifications, we point out that NLO properties of I(NP can be improved effectively using the doping method. Theoretical predictions show KNP to be a promising: self-frequency-doubling laser material.

Bond-charge calculation of nonlinear optical susceptibilities of LiXO3 type complex crystals

Second order nonlinear optical (NLO) tensor coefficients of LiXO3 (X = I, Nb, Ta) type crystals have been evaluated on the basis of the dielectric theory of complex crystals and the modified bond charge model. The current method is capable of calculating single bond contributions to the total second order NLO susceptibility. The tenser values thus calculated agree well with experimental data. By introducing the subformula equation and the concept of the effective charge of one valence electron, we are able to successfully treat such complex crystals as LiXO3 type compounds. In addition, the bond charge expression is modified to a more reasonable form for complex crystals. (C) 1998 Elsevier Science B.V.

Calculation of nonlinearities of K2Ce(NO3)(5)center dot 2H(2)O and K2La(NO3)(5)center dot 2H(2)O

A quantitative investigation of structure-property relationships has been carried out in the nonlinear optical crystals K2Ce(NO3)(5) . 2H(2)O and K2La(NO3)(5) . 2H(2)O, from the chemical bond viewpoint. Chemical bond parameters and linear and nonlinear optical properties of each type of constituent chemical bond of both crystals are calculated. Theoretical results agree reasonably with experimental data, and explain quantitatively their nonlinear origins in this type of crystal. This theoretical method allows us to calculate accurately the nonlinearities of complex crystals.

Bond-charge calculation of electro-optic coefficients of diatomic crystals

A theoretical method has been set up to calculate the electrooptic tensor coefficients r(ijk), based on the Phillips-Van Vechten (PV) dielectric theory and the Levine bond charge model, Starting from the crystal structure data and only introducing the experimentally determined optical permittivity and dielectric constant, the electro-optic tensor coefficients r(ijk) can be quantitatively predicted, The theoretical calculations are in good agreement with experiment in the case of zinc blende and wurtzite crystals, For zinc blende crystals, the effects of covalent radii on the linear electro-optic coefficients are discussed. (C) 1997 Academic Press.

Calculation of the nonlinear optical coefficient of the NdAl3(BO3)(4) crystal

For the first time, we present the calculation of the nonlinear optical coefficient of the NdAl3(BO3)(4) (NAB) crystal from a systematic and quantitative standpoint. Based on the dielectric theory of complex crystals and the Levine bond charge model, the method of calculation of the second-order nonlinear optical tensor coefficients of complex crystals has been given systematically. The chemical bond parameters and linear and nonlinear susceptibilities of the NAB crystal have been calculated in detail, and the calculated value of d(11)(NAB) is -5.81 x 10(-9) esu, which agrees with the measured value of 4.06 x 10(-9) esu.

CALCULATION METHOD OF LATTICE ENERGY ON COMPLEX-CRYSTALS

In this paper, based on the consideration of covalent behavior of adjacent ions in crystals, a calculation formula of lattice energy was proposed. In which, the concept of ionic effective valence and the empirical formula covalent energy were introduced,

A STUDY ON CH5O+ IONS IN GAS PHASE CID EYPERIMENT AND QUANTUM CHEMISTRY CALCULATION

The structures of CH5O+ from two different reactions which are protonation of CH3OH from the above two pathways possess the same structures, CH3OH2+. The value of kinetic energy release for the metastable decomposition CH2OH3+-> CH2OH+ + H-2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.

STUDY ON CYCLODEXTRIN AND ITS INCLUSION COMPLEXES - MOLECULAR MECHANICAL CALCULATION

We studied several inclusion complexes of beta-CD by means of molecular mechanical calculation. The inclusion process and the driving force were discussed, and the conclusion on stability agrees with the results of electrochemical experiments.

MEASUREMENT AND CALCULATION OF SPONTANEOUS EMISSION BRANCHING RATIOS, RELATIVE OSCILLATOR-STRENGTHS, TRANSITION-PROBABILITIES AND LEVEL LIFETIMES FOR ATOMIC URANIUM

We propose a laser induced sensitized fluorescence spectrometry for measuring the spontaneous emission branching ratios o?the transitions from the ten levels 5f36d7s7p-7M7, 5f36d7s7p-7L6, 5f37s27p-5K6, 5f26d27s2 - 5L7, 5f46d7s - 7L6, (17,070cm-1)-5L6, 5f26d27s2-5K6, 6d7s7p-7L5, 5f36d7s7p-7K5 and 5f26d27s2-5I5 to the ground state of atomic uranium (UI) for the first time. Their relative oscillator strengths have been measured by means of hollow cathode discharge (HCD) emission spectrometry. The radiative...

Cryopreservation of flounder (Paralichthys olivaceus) sperm with a practical methodology

A simple and convenient protocol for the cryopreservation of the flounder (Paralichthys olivaceus) sperm was established for "on the spot" cryopreservation of large quantities of semen. The use of three cryoprotectants, dimethyl sulphoxide (DMSO), glycerol (Gly) and methanol was tested in the method. The percentage of motile sperm present in semen after it had been frozen and thawed in the presence of DMSO, Gly or methanol was 60.5 +/- 3.6, 79.17 +/- 4.5 and 13.25 +/- 4.7%, respectively. The fertilization rates of this sperm were 67.06 +/- 15.1, 76.20 +/- 10.0 and 44.93 +/- 22.6%, while the hatching rates of eggs fertilized with this sperm were 37.40 +/- 8.3, 48.18 +/- 25.7 and 23.35 +/- 10.8%, respectively. It was found that Gly and DMSO were better cryoprotectants than methanol, with Gly giving the best overall results. Under scanning electron microscopy, it could be seen that while the majority of the frozen-thawed sperm remained morphologically normal, some exhibited lost or dilated mitochondria, swollen mid-pieces, broken tails, or damaged cell membrane, which probably caused the decrease in motility and fertility of the frozen-thawed sperm. (C) 2003 Elsevier Science Inc. All rights reserved.

Numerical calculation of the response of the south China sea to typhoon imbudo

The response of the South China Sea (SCS) to Typhoon Imbudo was examined using POM model. The results indicated that SST decreased by 2-6 degrees C with a rightward-biased response as Typhoon Imbudo passed across the SCS. Due to a strong mixing process, the mixed layer (ML) depth deepened as much as 10-60 m and ML heat budget lost 824.78 W/m(2), which was OF dominated by the vertical mixing. By the response of upper ML heat transport, the temperature below the ML increased and oscillated near the inertial period. Furthermore, strong inertial currents were generated by the storm with the max currents up to 1.4 m/s in the upper ML.

An efficient methodology for cryopreservation of spermatozoa of red seabream, Pagrus major, with 2-mL cryovials

The aim of this study was to optimize the cryopreservation protocols for the sperm of red seabream, Pagrus major. The 2-mL cryovials and programmable freezer were employed for cryopreservation. Six extenders, six cryoprotectants in various concentrations ranging from 6 to 20% (v/v), four cooling rates, and three thawing temperatures were evaluated by postthaw sperm motility and fertility. The ratio of sperm to egg for postthaw sperm fertilization trials was experimentally standardized and was optimal at 500:1. The best motility of postthaw sperm (79.4 +/- 4.7% to 88.6 +/- 8.0%), fertilization rates (89.6 +/- 2.9 to 95.6 +/- 1.9%), and hatching rates (85.3 +/- 5.1% to 91.4 +/- 4.3%) were achieved when Cortland extender, dimethyl sulfoxide (15, 18, and 20%) or ethylene glycol (9, 12%) as cryoprotectants, 20 C/min as the cooling rate, and 40 C as the thawing temperature were employed. Moreover, the results on embryonic development were not significantly different between cryopreserved sperm and fresh sperm during incubation process. In conclusion, these methods of cryopreservation of red seabream sperm are suitable for routine aquaculture application and preservation of genetic resources.

Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation

Quantum chemical calculations based on DFT method were performed on three polydentate Schiff base compounds (PSCs) used as corrosion inhibitors for iron in acid media to determine the relationship between the molecular structure of PSC and inhibition efficiency. The structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution of the studied inhibitors, the absolute electronegativity (chi) values, and the fraction of electrons (Delta N) transfer from inhibitors to iron, were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of PSCs increased with the increase in E-HOMO and decrease in E-LUMO-E-HOMO; and the areas containing N atoms are most possible sites for bonding the metal iron surface by donating electrons to the metal. (C) 2007 Elsevier Ltd. All rights reserved.

基于工程地质力学的岩土工程加固理论、技术与实践

In the engineering reinforcement of-rock and soil mass, engineers must consider how to obtain better reinforcing effect at the cost of less reinforcing expense, which, in fact, is the aim of reinforcement design. In order to accomplish the purpose, they require not only researching the material used to reinforce and its structure, but also taking into account of several important geological factors, such as the structure and property of rock and soil mass. How to improve the reinforcing effect according to engineering geomechanical principle at the respect of the reinforcement of engineering soil and rock mass is studied and discussed in this paper. The author studies the theory, technology and practice of geotechnical reinforcement based on engineering geomechanics, taking example for the soil treatment of Zhengzhou Airport, the effect analysis of reinforcement to the slope on the left bank of Wuqiangxi Hydropower Station and the reinforcing design of the No. 102 Landslide and unique sand-slide slope on the Sichuan-Tibet Highway. The paper is comprised of two parts for the convenience of discussion. In the first part, from the first chapter to the fifth chapter, trying to perform the relevant research and application at the viewpoint of soil mass engineering geomechanics, the author mainly discusses the study of reinforcing soft ground soil through dynamical consolidation and its application. Then, in the second part, from the sixth chapter to the eleventh chapter, the study of new technologies in the rock slope reinforcement and their application are discussed. The author finds that not only better reinforcing effect can be gained in the research where the principle and method of rock mass engineering geomechanics is adopted, but also new reinforcing technologies can be put forward. Zhengzhou Airport is an important one in central plains. It lies on Yellow River alluvial deposit and the structure of stratum is complex and heterogeneous. The area of airport is very large, which can result in differential settlement easily, damage of airport and aircraft accident, whereas, there are no similar experiences to dispose the foundation, so the foundation treatment become a principal problem. During the process of treatment, the method of dynamic compaction was adopted after compared with other methods using the theory of synthetic integration. Dynamic compaction is an important method to consolidate foundation, which was successfully used in the foundation of Zhengzhou Airport. For fill foundation, controlling the thickness of fill so as to make the foundation treatment can reach the design demand and optimum thickness of the fill is a difficult problem. Considering this problem, the author proposed a calculation method to evaluate the thickness of fill. The method can consider not only the self-settlement of fill but also the settlement of the ground surface under applied load so as to ensure the settlement occurred during the using period can satisfy the design demand. It is proved that the method is correct after using it to choose reasonable energy of dynamic compaction to treat foundation. At the same time, in order to examine the effect of dynamic compaction, many monitor methods were adopted in the test such as static loading test, modulus of resilience test, deep pore pressure -test, static cone penetration test and the variation of the pore volume measurement. Through the tests, the author summarized the discipline of the accumulation and dissipation of pore pressure in Yellow River alluvial deposit under the action of dynamic compaction, gave a correct division of the property change of silt and clay under dynamic compaction, determined the bearing capacity of foundation after treatment and weighted the reinforcing effect of dynamic consolidation from the variation of the soil particle in microcosmic and the parameter of soil mass' density. It can be considered that the compactness of soil is in proportion to the energy of dynamic compaction. This conclusion provided a reference to the research of the "Problem of Soil Structure-the Central Problem of Soil Mechanics in 21 Century ". It is also important to strengthen rock mass for water conservancy and electric power engineering. Slip-resistance pile and anchoring adit full of reinforced concrete are usually adopted in engineering experience to strengthen rock mass and very important for engineering. But there also some deficiency such as the weakest section can't be highlighted, the monitor is inconvenient and the diameter of pile and adit is very large etc. The author and his supervisor professor Yangzhifa invented prestressed slip-resistance pile and prestressed anchoring adit full of reinforced concrete, utilizing the advantage that the prestressed structure has better anti-tensile characteristic (this invention is to be published). These inventions overcome the disadvantages of general slip-resistance pile and anchoring adit full of reinforced concrete and have the functions of engineering prospecting, strengthening, drainage and monitor simultaneous, so they have better strengthened effect and be more convenient for monitor and more economical than traditional methods. Drainage is an important factor in treatments of rock mass and slop. In view of the traditional drainage method that drainage pore often be clogged so as to resulted in incident, professor Yangzhifa invented the method and setting of guide penetration by fiber bundle. It would take good effect to use it in prestressed slip-resistance pile and anchoring adit full of reinforced concrete. In this paper, the author took example for anchoring adit full of reinforced concrete used to strengthen Wuqiangxi left bank to simulate the strengthened effect after consolidated by prestressed slip-resistance pile, took example for 102 landslide occurred along Sichuan-Tibet highway to simulate the application of slip-resistance pile and the new technology of drainage. At the same time the author proposed the treatment method of flowing sand in Sichuan-Tibet highway, which will benefit the study on strengthening similar engineering. There are five novelties in the paper with the author's theoretical study and engineering practice: 1. Summarizing the role of pore water pressure accumulation and dissipation of the Yellow River alluvial and diluvial soil under the action of dynamical consolidation, which has instructive significance in the engineering construction under the analogical engineering geological conditions in the future. It has not been researched by the predecessors. 2. Putting forward the concept of density D in microcosmic based on the microcosmical structure study of the soil sample. Adopting D to weight the reinforcing effect of dynamic consolidation is considered to be appropriate by the means of comparing the D values of Zhengzhou Airport's ground soil before with after dynamically consolidating reinforcement, so a more convenient balancing method can be provided for engineering practice. 3. According to the deep research into the soil mass engineering geology, engineering rock and soil science, soil mechanics, as well as considerable field experiments, improving the consolidating method in airport construction, from the conventional method, which is dynamically compactmg original ground surface firstly, then filling soil and dynamically layer-consolidating or layer-compacting at last to the upgraded method, which is performing dynamical consolidation after filling soil to place totally at the extent of the certain earth-filling depth. The result of the dynamical consolidation not only complies with the specifications, but also reduces the soil treatment investment by 10 million RMB. 4. Proposing the method for calculating the height of the filled soil by the means of estimating the potential displacement produced in the original ground surface and the filled earth soil under the possible load, selecting the appropriate dynamically-compacting power and determining the virtual height of the filled earth soil. The method is proved to be effective and scientific. 5. According to the thought of Engineering Geomechanics Metal-Synthetic Methodology (EGMS), patenting two inventions (to the stage of roclamation, with Professor Yang Zhi-fa, the cooperative tutor, and etc.) in which multi-functions, engineering geological investigation, reinforcement, drainage and strength remedy, are integrated all over in one body at the viewpoint of the breakage mechanism of the rock slope.