Estimation thermal expansion coefficient from lattice energy for inorganic crystals

By using the study of the lattice energy and the structural parameters of binary inorganic crystals, a new parameter reflecting the thermal expansion property has been found, the relation between the linear expansion coefficient and new parameter has been established. A semiempirical method for evaluation of linear expansion coefficient from the lattice energy is presented, and developed to the complex crystals. The estimated values of the linear expansion coefficients of both simple and complex crystals are in good agreement with the experimental values.

Co-immobilized microbial biosensor for BOD estimation based on sol-gel derived composite material

A novel type of biochemical oxygen demand (BOD) biosensor was developed for water monitor, based on co-immobilizing of Trichosporon cutaneum and Bacillus subtilis in the sol-gel derived composite material which is composed of silica and the grafting copolymer of poly (vinyl alcohol) and 4-vinylpyridine (PVA-g-P(4-VP)). Factors that influence the performance of the resulting biosensor were examined. The biodegradable substrate spectrum could be expanded by the co-immobilized microorganisms. The biosensor prepared also exhibited good reproducibility and long-term stability. Good agreement was obtained between the results of the sensor BOD measurement and those obtained from conventional BOD5 method for water samples.

Lattice energy estimation for inorganic ionic crystals

An empirical method based on chemical bond theory for the estimation of the lattice energy for ionic crystals has been proposed. The lattice energy contributions have been partitioned into bond dependent terms. For an individual bond, the lattice energy contribution made by it has been separated into ionic and covalent parts. Our calculated values of lattice energies agree well with available experimental and theoretical values for diverse ionic crystals. This method, which requires detailed crystallographic information and elaborate computation, might be extended and possibly yield further insights with respect to bond properties of materials.

Theoretical estimation of thermodynamic properties of the system PS/PPO on the basis of modified combining rule of Sanchez-Lacombe lattice fluid model

The three scaling parameters described in Sanchez-Lacombe lattice fluid theory (SLLFT), T*, P* and rho* of pure polystyrene (PS), pure poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) and their mixtures are obtained by fitting corresponding experimental pressure volume-temperature data with equation-of-state of SLLFT. A modified combining rule in SLLFT used to match the volume per mer, v* of the PS/PPO mixtures was advanced and the enthalpy of mixing and Flory-Huggins (FH) interaction parameter were calculated using the new rule. It is found that the difference between the new rule and the old one presented by Sanchez and Lacombe is quite small in the calculation of the enthalpy of mixing and FH interaction parameter and the effect of volume-combining rule on the calculation of thermodynamic properties is much smaller than that of energy-combining rule. But the relative value of interaction parameter changes much due to the new volume-based combining rule. This effect can affect the position of phase diagram very much, which is reported elsewhere [Macromolecules 34 (2001) 6291]

Modern spectral estimation of ICP-AES

The inductively coupled plasma atomic emission, spectrometry (ICP-AES) and its signal characteristics were discussed using modem spectral estimation technique. The power spectra density (PSD) was calculated using the auto-regression (AR) model of modem spectra estimation. The Levinson-Durbin recursion method was used to estimate the model parameters which were used for the PSD computation. The results obtained with actual ICP-AES spectra and measurements showed that the spectral estimation technique was helpful for the better understanding about spectral composition and signal characteristics.

Estimation of individual phases from the four-phase structure invariants in the single isomorphous replacement case

The probability distribution of the four-phase invariants in the case of single isomorphous replacement has been developed to estimate some individual phases. An example of its application to obtain the phases having special values of 0, pi or +/-pi /2 is given for a known protein structure in space group P2(1)2(1)2(1). The phasing procedure includes the determination of starting phases and an iterative calculation. The initial values of starting phases, which are required by the formula, can be obtained from the estimate of one-phase seminvariants and by specifying the origin and enantiomorph. In addition, the calculations lead to two sets of possible phases for each type of reflection by assigning arbitrarily an initial phase value. The present method provides a possibility for the multisolution technique to increase greatly the number of known phases while keeping the number of the trials quite small.

Cure processing modeling and cure cycle simulation of epoxy-terminated poly(phenylene ether ketone). V: Estimation of temperature distribution during cure process

A numerical method to estimate temperature distribution during the cure of epoxy-terminated poly(phenylene ether ketone) (E-PEK)-based composite is suggested. The effect of the temperature distribution on the selection of cure cycle is evaluated using a suggested alternation criterion. The effect of varying heating rate and thickness on the temperature distribution, viscosity distribution and distribution of the extent of cure reaction are discussed based on the combination of the here-established temperature distribution model and the previously established curing kinetics model and chemorheological model. It is found that, for a thin composite (<=10mm) and low heating rate (<=2.5K/min), the effect of temperature distribution on cure cycle and on the processing window for pressure application can be neglected. Low heating rate is of benefit to reduce the temperature gradient. The processing window for pressure application becomes narrower with increasing thicknesses of composite sheets. The validity of the temperature distribution model and the modified processing window is evaluated through the characterization of mechanical and physical properties of E-PEK-based composite fabricated according to different temperature distribution conditions.

General expression for probabilistic estimation of multiphase structure invariants in the case of a native protein and multiple derivatives. Application to estimates of the three-phase structure invariants

Concise probabilistic formulae with definite crystallographic implications are obtained from the distribution for eight three-phase structure invariants (3PSIs) in the case of a native protein and a heavy-atom derivative [Hauptman (1982). Acta Cryst. A38, 289-294] and from the distribution for 27 3PSIs in the case of a native and two derivatives [Fortier, Weeks & Hauptman (1984). Acta Cryst. A40, 646-651]. The main results of the probabilistic formulae for the four-phase structure invariants are presented and compared with those for the 3PSIs. The analysis directly leads to a general formula of probabilistic estimation for the n-phase structure invariants in the case of a native and m derivatives. The factors affecting the estimated accuracy of the 3PSIs are examined using the diffraction data from a moderate-sized protein. A method to estimate a set of the large-modulus invariants, each corresponding to one of the eight 3PSIs, that has the largest \Delta\ values and relatively large structure-factor moduli between the native and derivative is suggested, which remarkably improves the accuracy, and thus a phasing procedure making full use of all eight 3PSIs is proposed.

ESTIMATION OF THE ONE-PHASE STRUCTURE SEMINVARIANTS IN THE SINGLE ISOMORPHOUS REPLACEMENT CASE - AN APPLICATION OF HAUPTMANS DISTRIBUTION

A method for estimating the one-phase structure seminvariants (OPSSs) having values of 0 or pi has been proposed on the basis of the probabilistic theory of the three-phase structure invariants for a pair of isomorphous structures [Hauptman (1982). Acta Cryst. A38, 289-294]. The test calculations using error-free diffraction data of protein cytochrome c(550) and its PtCl42- derivative show that reliable estimates of a number of the OPSSs can be obtained. The reliability of the estimation increases with the increase of the differences between diffraction intensities of the native protein and its heavy-atom derivative. A means to estimate the parameters of the distribution from the diffraction ratio is suggested.

PROBABILISTIC ESTIMATION OF THE STRUCTURE SEMINVARIANTS IN THE MONOCLINIC AND ORTHORHOMBIC SYSTEMS WHEN ANOMALOUS SCATTERERS ARE PRESENT

The estimate formulas for the two-phase structure seminvariants (TPSSs) in the presence of anomalous scattering are obtained from the estimate of the two-phase structure invariants [Hauptman (1982). Acta Cryst. A38, 632-641; Giacovazzo (1983). Acta Cryst.

ESTIMATION OF THE RADIATION-INDUCED DAMAGE IN PTFE BY DEPRESSION OF THE MELTING AND CRYSTALLIZATION TEMPERATURES

The radiation induced depression of the melting and crystallization temperatures of PTFE irradiated at various temperatures followed by heat treatment at 380-degrees-C, and their relationship to structural changes, were investigated. The G(-units) values obtained in this work are different from those of samples which have not undergone heat treatment and seem to be more closely associated with radiation induced branched structures.

Estimation of gas hydrate saturation using constrained sparse spike inversion: Case study from the northern South China Sea

Bottom-simulating reflectors (BSRs) were observed beneath the seafloor in the northern continental margin of the South China Sea (SCS). Acoustic impedance profile was derived by Constrained Sparse Spike Inversion (CSSI) method to provide information on rock properties and to estimate gas hydrate or free gas saturations in the sediments where BSRs are present. In general, gas hydrate-bearing sediments have positive impedance anomalies and free gas-bearing sediments have negative impedance anomalies. Based on well log data and Archie's equation, gas hydrate saturation can be estimated. But in regions where well log data is not available, a quantitative estimate of gas hydrate or free gas saturation is inferred by fitting the theoretical acoustic impedance to sediment impedance obtained by CSSI. Our study suggests that gas hydrate saturation in the Taixinan Basin is about 10 - 20% of the pore space, with the highest value of 50%, and free gas saturation below BSR is about 2 - 3% of the pore space, that can rise to 8 - 10% at a topographic high. The free gas is non-continuous and has low content in the southeastern slope of the Dongsha Islands. Moreover, BSR in the northern continental margin of the SCS is related to the presence of free gas. BSR is strong where free gas occurs.

Factors affecting the estimation of gas hydrate and free gas saturation

Attenuations of different types of gas hydrate cementation in fluid-saturated porous solids are discussed. The factors affecting estimation of gas hydrate and free gas saturation are analyzed. It is suggested that porosity of sediment, the P wave velocity model and methods of calculating elastic modulus are key factors in the estimation of gas hydrate and free gas saturations. Attenuation of gas hydrate-bearing sediment is closely related with the cementation types of gas hydrate. Negative anomalies of quality factors indicate that gas hydrate deposits away from grain as part of fluid. Positive anomalies of the quality factors indicate that gas hydrate contacts with solid and changes the elastic modulus of matrix. Low frequency velocity and high frequency velocity models are used to estimate gas hydrate and free gas saturation in the Blake Ridge area according to the well log data of the hole 995 in ODP leg 164. The gas hydrate saturation obtained by low frequency velocity is 10% similar to 20% of the pore space and free gas saturation is 0.5% similar to 1% of the pore space. The gas hydrate saturation obtained by high frequency velocity is 5% similar to 10% of the pore space and free gas saturation is 1% similar to 2% of the pore space.

Estimation of suspended sediment concentrations using Pulse-coherent Acoustic Doppler Profiler (PCADP)

The objective of the study is to investigate the suitability of using Pulse-coherent Acoustic Doppler Profiler (PCADP) to estimate suspended sediment concentration (SSC). The acoustic backscatter intensity was corrected for spreading and absorption loss, then calibrated with OBS and finally converted to SSC. The results show that there is a good correlation between SSC and backscatter intensity with R value of 0.74. The mean relative error is 22.4%. Then the time span of little particle size variation was also analyzed to exclude the influence of size variation. The correlation coefficient increased to 0.81 and the error decreased to 18.9%. Our results suggest that the PCADP can meet the requirement of other professional instruments to estimate SSC with the errors between 20% and 50%, and can satisfy the need of dynamics study of suspended particles.

Analysis of the sea-level variability along the Chinese coast and estimation of the impact of a CO2-perturbed atmospheric circulation

The relationship between monthly sea-level data measured at stations located along the Chinese coast and concurrent large-scale atmospheric forcing in the period 1960-1990 is examined. It is found that sea-level varies quite coherently along the whole coast, despite the geographical extension of the station set. A canonical correlation analysis between sea-level and sea-level pressure (SLP) indicates that a great part of the sea-level variability can be explained by the action of the wind stress on the ocean surface. The relationship between sea-level and sea-level pressure is analyzed separately for the summer and winter half-years. In winter, one factor affecting sea-level variability at all stations is the SLP contrast between the continent and the Pacific Ocean, hence the intensity of the winter Monsoon circulation. Another factor that affects coherently all stations is the intensity of the zonal circulation at mid-latitudes. In the summer half year, on the other hand, the influence of SLP on sea-level is spatially less coherent: the stations in the Yellow Sea are affected by a more localized circulation anomaly pattern, whereas the rest of the stations is more directly connected to the intensity of the zonal circulation. Based on this analysis, statistical models (different for summer and winter) to hindcast coastal sealevel anomalies from the large-scale SLP field are formulated. These models have been tested by fitting their internal parameters in a test period and reproducing reasonably the sea-level evolution in an independent period. These statistical models are also used to estimate the contribution of the changes of the atmospheric circulation on sea-level along the Chinese coast in an altered climate. For this purpose the ouput of 150 year-long experiment with the coupled ocean-atmosphere model ECHAM1-LSG has been analyzed, in which the atmospheric concentration of greenhouse gases was continuously increased from 1940 until 2090, according to the Scenario A projection of the Intergovermental Panel on Climate Change. In this experiment the meridional (zonal) circulation relevant for sea-level tends to become weaker (stronger) in the winter half year and stronger (weaker) in summer. The estimated contribution of this atmospheric circulation changes to coastal sea-level is of the order of a few centimeters at the end of the integration, being in winter negative in the Yellow Sea and positive in the China Sea with opposite signs in the summer half-year.