Mixing enthalpy and phase behavior of PEO/PVAc blends

Phase behaviors and heats of mixing of the miscible blends of poly(ethylene oxide) (PEO) and poly(vinyl acetate) (PVAc) with different molecular weights were investigated by DSC. A method proposed by Natasohn and Ebert et al. was adopted to estimate the binodal temperatures and the enthalpies of mixing from onset temperatures and values of areas of a series of endothermic peaks (corresponding to heats of demixing), respectively, in their heating scanning thermograms obtained with different heating rates. Phase diagrams and heats of mixing of this blending system were also predicted by using Sanchez-Lacombe lattice fluid theory. A very good agreement was obtained for both. phase behaviors and heats of mixing obtained with two different methods.

Phase transition temperatures of side chain liquid crystal polymer from molecular dynamics simulation

In this paper, phase transition temperatures of side chain liquid crystal polymer were predicted by molecular dynamics simulation. We analyzed the change of energy and the degree of similarity(S) with the temperature varying. The simulated phase transition temperatures agree with the experimental values in a proper deviation.

The influence of muffin-tin approximation on energy band gap

The influence of muffin-tin approximation on energy band gap was studied using LMTO-ASA (Linear Muffin-Tin Orbital-Atomic Sphere Approximation) approach. Since the diverse data are available for LaX(X=N, P, As, Sb), they are presented in our research as an example in order to test the reliability of our results. Four groups of muffin-tin radii were chosen, they were the fitted muffin-tin radii based on the optical properties of the crystals (the first), 1 : 1 for La : X(the second), 1.5 : 1 for La : X(the third), and a group of radii derived by making the charge in the interstitial space to be zero(the fourth). The results show that the fitted muffin-tin radii (the first group) give the best results compared with experimental values, and the predicted energy band gaps are very sensitive to the choice of muffin-tin radius in comparison with the other groups. The second and the third delivered results somewhere in between, while the fourth provided the worst results compared with the other groups. For the same crystal, with the increase of muffin-tin radius of lanthanum, the calculated energy band gaps decreased, going from semi-conductor to semimetal. This again clearly indicated the sensitivity of energy band structure on muffin-tin approximation.

Structures and vibrational spectra of C-2 and LaC2+ clusters

C-2 and LaC2+ were studied using Hartree-Fock(HF), B3LYP (Becke 3-paremeter-Lee-Yang-Parr) density functional method, second-order Moller-Plesset perturbation (MP2) and coupled cluster singles and doubles with non-iterative triples(CCSD(T)) methods. The basis set employed was LANL1DZ. Geometries, vibrational frequencies and other quantities were reported. The results showed that for C-2, all the methods performed well for low spin state (singlet), while only HF and B3LYP remained so for high spin state (triplet). For LaC2+, four isomers were presented and fully optimized. The results suggested that linear isomers with C-infinity v and D-infinity h symmetries were predicted to be saddle points on the energy surface for all the methods, while for isomers with C-2 upsilon and C-s symmetries, they were local minima except C-2 upsilon at B3LYP level, and were isoenergetic at HF, MP2 and CCSD(T) levels, near isoenergetic at B3LYP level. From the differences between HOMO and LUMO, it is also known that the isomers with C-2 upsilon and C-s symmetries offer the largest values and therefore correspond to the most stable structure. For La-C bond lengths, B3LYP gives the shortest, the order is B3LYP

Effect of imitated global warming on Delta C-13 values in seven plant species growing in Tibet alpine meadows

Open-top chambers were used to estimate the possible effects of global warming on delta C-13 of seven plant species grown in alpine meadow ecosystem. The delta C-13 values of plant species were lower after long-term growth in open-top chambers. In the course of experiment, temperature significantly increased inside the chambers by 4 degrees C. Plant species grown at a lower elevation above sea level had higher delta C-13 values as compared to those grown at a higher elevation. This was in accordance with the effect of open-top chamber on delta C-13 values in plants. Greater availability of CO2 and lower water vapor as indicated by an increase in discrimination against (CO2)-C-13, probably result in more negative delta C-13 values of plants because higher stomatal conductance increases availability of CO2 and causes greater discrimination against (CO2)-C-13. The plant species studied could be the indicator species for testing global warming by the change in carbon isotope ratios at the two growth temperatures.

Effect of N fertilizer on the productivity and nutritive values of perennial grass mixtures in the alpine region of Qinghai-Tibetan Plateau, China

A study was conducted on grass mixtures that included smooth bromegrass (SB) + drooping wild ryegrass (DW), smooth bromegrass + Siberian wild ryegrass (SW) + crested wheatgrass (CW) and smooth bromegrass + Siberian wild ryegrass + drooping wild ryegrass + crested wheatgrass in the alpine region of Qinghai-Tibetan Plateau. The study was conducted from 1998 to 2000 to investigate the effects of N application rates and growing year on herbage dry matter (DM) yield and nutritive values. Herbage DM production increased linearly with N application rates. The effect of N application on DM yields was greater (P < 0.05) in the 2nd and 3rd production years than in the establishment year. Dry matter yields of SB + SW + CW and SB + SW + DW + CW can reach as high as 15 000 kg ha(-1) at 345 kg ha(-1) N rate in the 3rd growing year. With increased N application rates, crude protein (CP) contents and 48 h in sacco DM degradability of grasses increased (P < 0.05). No effect (P > 0.05) of N application was detected on organic matter (OM) and acid detergent fibre (ADF) concentration. It can be concluded that for increased biomass production in the alpine region of the Qinghai-Tibetan Plateau, a minimum of 345 kg N ha(-1) should be applied to grass stands in three split application of 115 kg N ha(-1), in early June, early July and late July

塔里木盆地塔北、塔中地区早古生代白云岩形成机理

In Tarim Basin, extensive carbonates of Lower Paleozoic occur, in which thick Cambrian and Lower Ordovician dolostones are widespread and show a potential perspective in hydrocarbon exploration. So they are viewed as an important target for exploration. Tarim Basin is a poly phase composite basin, which underwent multiphase tectonic modification and volcanic activities; these exerted significant influences on the basin-fills and basin fluid evolution, thereby the diagenetic history, particularly on the deep-buried Lower Paleozoic dolostones. Referring to the classification of dolomite texture proposed by Gregg & Sibley (1984) and Sibley & Gregg (1987). In view of crystal size, crystal shape, crystal surface and contact relation, eight genetic textures of dolomite crystals are identified, based on careful petrographic examinatoins. These textures include: 1) micritic dolomite; 2) relict mimetic dolomite; 3)finely crystalline, planar-e(s), floating dolomite; 4)finely crystalline, planar-e(s) dolomite; 5) finely-coarse crystalline, nonplanar-a dolomite; 6)coarse crystalline, nonplanar saddle dolomite; 7) finely-medium crystalline, planar-e(s) dolomite cement; 8) coarse crystalline, nonplanar saddle dolomite cement, in which the former six textures occurs as in matrix, the latter two in the cements. Detailed geochemistry analysis is carried out on the basis of genetic textures of dolomite and related minerals such as quartz and calcite. The result showed that the calcite has the highest average content in Sr, which can be sorted into two groups; micritic dolomite has the highest average content in Sr among all kinds of dolomites; the REE patterns of all kinds of dolomites is similar to those of marine limestone samples. Saddle dolomite cement has δ13C values from -2.44‰ to 1.27‰ PDB, and δ18O values from -13.01‰ to -5.12‰ PDB, which partially overlap with those of matrix dolomite (δ13C values from -2.83‰ to 2.01‰ PDB, δ18O values from -10.63‰ to -0.85‰ PDB). Saddle dolomite cement has 87Sr/86Sr ratios from 0.7086 to 0.7104, which totally overlap with those of matrix dolomite (0.7084 ~ 0.7116). Compared with saddle dolomite derived from other basins all over the world, the saddle dolomites of Tarim Basin have similar δ13C, δ18O and 87Sr/86Sr ratios values with those of matrix dolomite. This scenario reflects the unusual geological setting and special dolomitizing liquid of Tarim Basin. The values of δ18O, δ13C and 87Sr/86Sr ratios of calcite also can be sorted out two groups, which may been resulted from the one stage of extensive uplift of Tarim Basin from Mesozoic to Cenozoic. Fluid inclusion microthermometry data of the diagenetic mineral indicates that matrix dolomite has relatively low homogenization temperatures (Th) of 80～105oC and salinities of 12.3％ (wt% NaCl equivalent); saddle dolomite has highest Th values, which concentrate in 120～160oC and salinities of 13.5～23.7％ (wt% NaCl equivalent); quartz has relatively low Th of 135～155oC and salinities of 17.8～22.5％ (wt% NaCl equivalent); calcite has relatively low Th of 121～159.5oC and salinities of 1.4～17.5％ (wt% NaCl equivalent). These data suggest that the saddle dolomites could have formed in thermal brine fluids. Based on comprehensive petrographical study, detailed geochemistry and fluid inclusion microthermometry analysis on Lower Paleozoic dolomite of Tarim Basin, three types of dolomitisation mechanism are proposed: Penecontemporaneous dolomitisation (Sabkha dolomitisation & Reflux dolomitisation); Burial dolomitisation (shallow-intermediate burial dolomitisation & Deep burial dolomitisation ); Hydrothermal cannibalized dolomitisation. In view of host-specified occurrences of hydrothermal dolomite, the low abundance of saddle dolomite and high geochemical similarities between saddle dolomite and host dolomite, as well as highest Th and high salinities , the hydrothermal dolomite in Tarim Basin is thus unique, which could have been precipitated in modified fluid in the host dolomite through intraformational thermal fluid cannibalization of Mg ions from the host. This scenario is different from the cases that large scale dolomitizing fluid migration took place along the fluid pathways where abundant saddle dolomite precipitated. Detailed observations on 180 petrographic and 60 casting thin sections show original pores in Lower Paleozoic dolomite were almost died out by complicated diagenetic process after a long time geologic evolution. On the other hand, deep-buried dolomite reservoirs is formed by tectonic and hydrothermal reforming on initial dolomites. Therefore, the distribution of structure-controlled hydrothermal dolomite reservoirs is predicted in Tabei and Tazhong Area of Tarim Basin based on the geophysical data.

地幔对流理论及其在解释地球物理观测的应用

With the improving of mantle convection theory, the developing of computing method and increasing of the measurement data, we can numerically simulate more clearly about the effects on some geophysical observed phenomenons such as the global heat flow and global lithospheric stress field in the Earth's surface caused by mantle convection, which is the primary mechanism for the transport of heat from the Earth's deep interior to its surface and the underlying force mechanism of dynamics in the Earth.Chapter 1 reviews the historical background and present research state of mantle convection theory.In Chapter 2, the basic conception of thermal convection and the basic theory about mantle flow.The effects on generation and distribution of global lithospheric stres s field induced by mantle flow are the subject of Chapter 3. Mantle convection causes normal stress and tangential stresses at the bottom of the lithosphere, and then the sublithospheric stress field induces the lithospheric deformation as sixrface force and results in the stress field within the lithosphere. The simulation shows that the agreement between predictions and observations is good in most regions. Most of subduction zones and continental collisions are under compressive. While ocean ridges, such as the east Pacific ridge, the Atlantic ridge and the east African rift valley, are under tensile. And most of the hotspots preferentially occur in regions where calculated stress is tensile. The calculated directions of the most compressive principal horizontal stress are largely in accord with that of the observation except for some regions such as the NW-Pacifie subduction zone and Qinghai-Tibet Plateau, in which the directions of the most compressive principal horizontal stress are different. It shows that the mantel flow plays an important role in causing or affecting the large-scale stress field within the lithosphere.The global heat flow simulation based on a kinematic model of mantle convection is given in Chapter 4. Mantle convection velocities are calculated based on the internal loading theory at first, the velocity field is used as the input to solve the thermal problem. Results show that calculated depth derivatives of the near surface temperature are closely correlated to the observed surface heat flow pattern. Higher heat flow values around midocean ridge systems can be reproduced very well. The predicted average temperature as a function of function of depth reveals that there are two thermal boundary layers, one is close to the surface and another is close to the core-mantle boundary, the rest of the mantle is nearly isothermal. Although, in most of the mantle, advection dominates the heat transfer, the conductive heat transfer is still locally important in the boundary layers and plays an important role for the surface heat flow pattern. The existence of surface plates is responsible for the long wavelength surface heat flow pattern.In Chapter 5, the effects on present-day crustal movement in the China Mainland resulted from the mantle convection are introduced. Using a dynamic method, we present a quantitative model for the present-day crustal movement in China. We consider not only the effect of the India-Eurasia collision, the gravitational potential energy difference of the Tibet Plateau, but also the contribution of the shear traction on the bottom of the lithosphere induced by the global mantle convection. The comparison between our results and the velocity field obtained from the GPS observation shows that our model satisfactorily reproduces the general picture of crustal deformation in China. Numerical modeling results reveal that the stress field on the base of the lithosphere induced by the mantle flow is probably a considerable factor that causes the movement and deformation of the lithosphere in continental China with its eflfcet focuing on the Eastern China A numerical research on the small-scale convection with variable viscosity in the upper mantle is introduced in Chapter 6. Based on a two-dimensional model, small-scale convection in the mantle-lithosphere system with variable viscosity is researched by using of finite element method. Variation of viscosity in exponential form with temperature is considered in this paper The results show that if viscosity is strongly temperature-dependent, the upper part of the system does not take a share in the convection and a stagnant lid, which is identified as lithosphere, is formed on the top of system because of low temperature and high viscosity. The calculated surface heat flow, topography and gravity anomaly are associated well with the convection pattern, namely, the regions with high heat flow and uplift correspond to the upwelling flow, and vice versa.In Chapter 7, we give a brief of future research subject: The inversion of lateral density heterogeneity in the mantle by minimizing the viscous dissipation.

Peak identification for PCDD/Fs in environmental samples at different temperature programs

A method has been developed for peak recognition of 136 polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) at different temperature programs. Their retention behaviours are predicted on the basis of an identification database of retention values (A, B) of gas chromatography. By the retention times of C-13 labelled 2,3,7,8-substituted PCDD/F internal standards, the retentions of all PCDDs and PCDFs can be calculated. After comparison with the retentions of practical environmental samples, the predicted values have been proved to be very accurate. (C) 2000 Elsevier Science Ltd. All rights reserved.

Experimental velocity measurements and effect of flow maldistribution on predicted permeator performances

The shell-side flow distribution of a parallel flow hollow-fiber gas permeator was characterized using a thermo-anemograph. The permeator has an internal diameter of 103 mm and contains 21000 fibers. The overall fiber packing fraction is 40.1%. Experimental results revealed that shell-side flow maldistributions exist in the operating conditions studied. The gas-flow velocity is the highest at the permeator center, but lowest near the shell wall. The effects of shell-side flow maldistribution on predicted permeator performances are discussed with a simple model. Model calculation results show that flow maldistributions can have considerable effect on permeation systems with relatively high separation factors and stage cuts. (C) 1998 Elsevier Science B.V.

New method for analysis of Chinese herbal complex prescription and its application

Traditional Chinese medicine (TCM) is a great treasure of China, the analysis of which is an arduous task. The viewpoint that all chemical constituents of Chinese herbal complex prescription should be analyzed as a black box is elucidated for the first time. Intelligent multi-mode multi-column chromatographic system (IMMCC) with its hybrids is the basic method and HPLC Unified Method is the breakthrough for the black box analysis. Dang-Gui-Bu-Xue-Tang was selected as a typical TCM and a systematic separation method from non-aqueous mobile phase to pure water mobile phase was put forward in order to convert unknown sample to known sample. The a, c values and UV spectra of 66 components of Astragalus, 78 components of Angelica and 71 components of Dang-Gui-Bu-Xue-Tang were obtained. Intelligent optimization and peak identification method and software for complex samples were developed and the optimum multi-step multi-binary gradient curve of mobile phase for Astragalus was ascertained. The maximum error and minimum error of predicted retention time for all components of Astragalus are 8.62% and 0.05% respectively. All components of Astragalus were compared with those of Angelica and it is found that many components of Astragalus are the same as those of Angelica, while the contents of these components are different. Many components of Dang-Gui-Bu-Xue-Tang are also the same as those of Astragalus and Angelica with different contents.