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1.
Acacia nilotica was used for the adsorption of Reactive Black 5 (RB5) dye from an aqueous solution. Both the raw and activated (with H3PO4) carbon forms of Acacia nilotica (RAN and ANAC, respectively) were used for comparison. Various parameters (including dye concentration, contact time, temperature, and pH) were optimized to obtain the maximum adsorption capacity. RAN and ANAC were characterized using Fourier transform infrared spectroscopy, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The maximum experimental adsorption capacities for RAN and ANAC were 34.79 and 41.01 mg g?1, respectively, which agreed with the maximum adsorption capacities predicted by the Langmuir, Freundlich, and Dubinin–Radushkevich equilibrium isotherm models. The adsorption data of ANAC showed a good fit to the isotherm models based on the coefficient of determination (R 2): Langmuir type II (R 2 = 0.99) > Freundlich (R 2 = 0.9853) > Dubinin–Radushkevich (R 2 = 0.9659). This result suggested monolayer adsorption of RB5 dye. The adsorption of RB5 dye followed pseudo-second-order kinetics. The RAN adsorbent reflected an exothermic reaction (enthalpy change, ΔH = ?0.006 kJ mol?1) and increased randomness (standard entropy change, ΔS = 0.038 kJ mol?1) at the solid–solution interface. In contrast, ANAC reflected both exothermic [?0.011 kJ mol?1 (303–313 K)] and endothermic [0.003 kJ mol?1 (313–323 K)] reactions. However, the ΔS value of ANAC was lower when the RB5 adsorption increased from 313 to 323 K. The negative values for the Gibbs free energy change at all temperatures indicated that the adsorption of RB5 dye onto RAN and ANAC was spontaneous in the forward direction.  相似文献   

2.
The most appropriate method in designing the adsorption systems and assessing the performance of the adsorption systems is to have an idea on adsorption isotherms. Comparison analysis of linear least square method and nonlinear method for estimating the isotherm parameters was made using the experimental equilibrium data of Zn(II) and Cu(II) onto kaolinite. Equilibrium data were fitted to Freundlich, Langmuir, and Redlich–Peterson isotherm equations. In order to confirm the best-fit isotherms for the adsorption system, the data set using the chi-square (χ 2), combined with the values of the determined coefficient (r 2) was analyzed. Nonlinear method was found to be a more appropriate method for estimating the isotherm parameters. The best fitting isotherm was the Langmuir and Redlich–Peterson isotherm. The Redlich–Peterson is a special case of Langmuir when the Redlich–Peterson isotherm constant g was unity. The sorption capacity of kaolinite to uptake metal ions in the increasing order was given by Cu (4.2721 mg/g)?<?Zn (4.6710 mg/g).  相似文献   

3.
The current work deals with efficient removal of acetaminophen (AC) from hospital wastewater using electro-Fenton (EF) process. The degradation yield of 99.5% was obtained under optimal experimental conditions, namely 5.75 mg L?1 initial AC concentration, 2.75 pH solution, 3-cm inter-electrode distance, 100 mg L?1 KCl electrolyte, 122.5 µL L?1 H2O2, 8 mA cm?2 current density at equilibrium time of 8 min. Analysis of variance (ANOVA) suggested that the effect of mentioned operating parameters was statistically significant on the AC removal. The low probability amount of P value (P < 0.0001), the Fisher’s F-value of 65.91, and correlation coefficient of the model (R2 = 0.9545) revealed a satisfactory correlation between the experimental and the predicted values of AC removal. The predicted removal efficiency of 99.4% was in satisfactory agreement with the obtained experimental removal efficiency of 98.7%. The AC degradation during the EF followed a first-order kinetic model with rate constants (Kapp) of 0.6718 min?1. Using the ordinary radical scavengers revealed that main mechanism of AC degradation controlled by the hydroxyl free radicals produced throughout the EF process. The excess amount of iron (II) scavenged the active radicals and diminished the concentration of ·OH available to react with AC. The optimum molar ratio of H2O2 to Fe2+ was found to be 2.5. The developed EF process as a promising technique applied for treatment of real samples.  相似文献   

4.
The ability of ochre to remove Pb(II) and Cu(II) from aqueous media has been studied by batch sorption studies varying the contact time, initial metal concentration, initial solution pH and temperature to understand the adsorption behaviour of these metals through adsorption kinetics and isotherms. The pH of the solution and the temperature controlled the adsorption of metal ions by ochre and rapid uptake occurred in the first 30 min of reaction. The kinetics of adsorption followed a pseudo-second-order rate equation (R 2 > 0.99) and the isotherms are well described by the Freundlich model. Adsorption of metals onto ochre is endothermic in nature. Between the two metals, Pb(II) showed more preference towards the exchangeable sites on ochre than Cu(II). This study indicates that ochre is a very effective adsorbent in removing Pb(II) and Cu(II) from the aqueous environment with an adsorptive capacity of 0.996 and 0.628 mg g?1 and removal efficiency of 99.68 and 62.80 %, respectively.  相似文献   

5.
Liners are commonly used in engineered waste disposal landfill to minimize the potential contamination of the aquatic environment. The adsorption behavior of Cu(II) from aqueous solution onto clay admixed with various mix ratios of quarry fines was investigated. The amount of Cu(II) adsorption increases with increase in contact time. The copper removal efficiencies of the composite mixture gradually decrease from 94.53 % (raw clay) to 85.59 % (20 % of quarry fines with clay), and appreciable decrease in percent removal 75.61 % was found with 25 % of quarry fines with clay. The kinetic adsorption data were analyzed by pseudo-first-order, pseudo-second-order, Bhattacharya–Venkobachar and Natarajan–Khalaf kinetic models to classify adsorption process mechanisms. Kinetic experimental data were good agreement with pseudo-second-order kinetic model with the degree of fitness of the data (R 2) 0.9999 for the adsorption of Cu(II). The results revealed that quarry fines can be used with optimum of 20 % replacement of natural clay for removal of Cu(II) as a liner material in landfills.  相似文献   

6.
This work aimed to investigate the adsorption characteristics, both kinetically and thermodynamically, of Cu(II) and Pb(II) removal from aqueous solutions onto mixed-waste activated carbon, as well as to study the competitive behavior found in mixed heavy metal solution systems. This study shows that activated carbon prepared from mixed waste is an effective adsorbent for the removal of Cu(II) and Pb(II) from aqueous solutions, with the aim of detoxifying industrial effluents before their safe disposal onto water surfaces. The adsorption process was characterized in terms of kinetic and thermodynamic studies. In addition, the influence of presence of Cu(II) and Pb(II) in a competitive system was investigated. The results showed that the maximum adsorption capacities were gained at a pH of 6 with a contact time of 180 min, a metal solution concentration of 300 ppm, and an adsorbent dose of 0.3 g/L. The adsorption process was found to follow a pseudo-first-order kinetic model. Thermodynamic parameters such as ΔG o, ΔH o, and ΔS o showed that the sorption process was spontaneous and endothermic in nature. A competitive study demonstrated the applicability of mixed-waste activated carbon to adsorb Cu(II) and Pb(II) from a solution of mixed metals. In addition, the adsorption capacity was found to be as effective as other adsorbents reported in the literature. The developed adsorptive removal procedure was applied for treatment of real wastewater samples and showed high removal efficiency.  相似文献   

7.
The ability of ion-exchange resin for ammonia removal from aqueous solution was studied. The results showed that Amberlite ion-exchange resin was effective in removing ammonia from aqueous solution. Factorial design and response surface methodology were applied to evaluate and optimize the effects of pH, resin dose, contact time, temperature and initial ammonia concentration. Low pH condition was preferred with the optimum pH found to be 6. High resin dose generated high removal rate and low exchange capacity. Results of factorial design and response surface methodology showed that temperature was not a significant parameter. The model prediction was in good agreement with observed data (R 2 = 0.957). The optimum Q e was 28.78 mg/g achieved at pH = 6 and initial TAN concentration of 3000 mg/L. The kinetics followed the pseudo-second-order kinetic model (R 2 = 0.999). Equilibrium data were fitted to Langmuir and Freundlich isotherm models with Langmuir model providing a slightly better predication (R 2 = 0.996). The resin was completely regenerated by 2 N H2SO4.  相似文献   

8.
Amorphous tin(VI) hydrogen phosphate (ATHP) was synthesized using the liquid phase precipitation method and served as an adsorbent to remove Pb(II), Cu(II), and Zn(II) from aqueous solutions. The ATHP was characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and nitrogen adsorption–desorption techniques. Adsorption properties were evaluated as a function of pH, reaction time, concentration of reactants, and salinity. Their equilibrium adsorption data were modeled using Freundlich, Langmuir, and Dubinin–Kaganer–Radushkevich isotherms, respectively. The results revealed that adsorption equilibrium reached within 180 min. ATHP indicated good adsorption even below the pHZPC, and best adsorption at pH 5 for Pb(II) and Cu(II) and at pH 5.5 for Zn(II) was observed. Equilibrium data fitted better to the Langmuir model for Pb(II) and Cu(II) and fitted better to the Freundlich model for Zn(II). The saturated adsorption capacities deduced from the Langmuir model were 2.425, 1.801, and 0.600 mmol/g for Cu(II), Pb(II), and Zn(II), respectively, indicating an adsorption affinity order of Cu > Pb > Zn. There is a negative correlation between the concentration of NaCl and adsorption capacity of ATHP, yet ATHP still exhibited excellent adsorption having an adsorption capacity of 19.35, 15.16, 6.425 mg/g when the concentration of NaCl was 0.6 mol/L. The free energy (E) was 12.33, 10.70, and 14.74 kJ/mol for Pb(II), Cu(II), and Zn(II), respectively. An adsorption mechanism based on ion exchange between heavy metal ions and H+ in the ATHP is proposed. Furthermore, the used ATHP was regenerated by HCl solution and the adsorbent was used repeatedly.  相似文献   

9.
10.
Pb-contaminated water is a dangerous threat occurring near metallurgic and mining industries. This circumstance produces serious environment concern, due to Pb(II) high toxic effects. Several reactive materials have been reported for Pb(II) adsorption, but not all reached final Pb(II) suitable concentrations, or they are expensive and rejected in massive remediation technologies; hence, natural materials are good options. The adsorption behavior of a volcanic scoria (two sieved fractions 1425 and <425 µm) was studied toward synthetic Pb(II) water solutions in batch experiments (170.4–912.3 mg L?1) with high removal efficiencies (97%). The Langmuir model fits both fractions with high linear correlation coefficients (0.9988 and 0.9949) with high maximum capacity values (588.23 and 555.55 mg g?1). Separation factor R L parameter varies with initial concentration, and the empirical equation predicts the limits of the material usefulness, a criterion proposed in this paper for conditions’ selection. The Lagergren pseudo-second-order analysis demonstrates chemisorption; calculated rate constant (416.66 mg g?1 min?1). Weber–Morris intraparticle model proves that the adsorption phenomena occur fast on the material surface (k inst = 72 g mg?1 min?0.5). The characterization of the volcanic material afforded the elemental composition (X-ray fluorescence), and the empirical formula was proposed. X-ray diffraction patterns verify the material structure as basalt, with a plagioclase structure that matches anorthite and albite, mostly composed of quartz. The presence of oxides on the material surface explain the high Pb(II) adsorption capacity, observed on the surface by scanning electronic microscopy. The studied volcanic scoria has potential use as a Pb(II) adsorbent in water remediation technologies.  相似文献   

11.
The objective of this study was to evaluate the effect of mine tailings composition on shear behavior and shear strength of co-mixed mine waste rock and tailings (WR&T). Crushed gravel was used as a synthetic waste rock and mixed with four types of tailings: (1) fine-grained garnet, (2) coarse-grained garnet, (3) copper, and (4) soda ash. Co-mixed WR&T specimens were prepared to target mixture ratios of mass of waste rock to mass of tailings (R) such that tailings “just filled” interparticle void space of the waste rock (i.e., optimum mixture ratio, R opt). Triaxial compression tests were conducted on waste rock, tailings, and mixed waste at effective confining stresses (\(\sigma_{\text{c}}^{{\prime }}\)) ranging from 5 to 40 kPa to represent stresses anticipated in final earthen covers for waste containment facilities. Waste rock and co-mixed WR&T specimens were 150 mm in diameter by 300 mm tall, whereas tailings specimens were 38 mm in diameter by 76 mm tall. Shear strength was quantified using effective stress friction angles (?′) from undrained tests: ?′ for waste rock was 37°, ?′ for tailings ranged from 34° to 41°, and ?′ for WR&T mixtures ranged from 38° to 40°. Thus, shear strength of co-mixed WR&T was comparable to waste rock regardless of tailings composition. Shear behavior of WR&T mixtures was a function of R and tailings composition. Tailings influenced shear behavior for R < R opt and when tailings predominantly were silt. Shear behavior was influenced by waste rock for R ≥ R opt and when tailings predominantly were sand or included clay particles.  相似文献   

12.
Sized aggregates of glasses (47–84 wt% SiO2) were fused from igneous-derived cohesive fault rock and igneous rock, and step-heated from ~400 to >1,200 °C to obtain their 39Ar diffusion properties (average E=33,400 cal mol?1; D o=4.63×10?3 cm2 s?1). At T<~1,000 °C, glasses containing <~69 wt% SiO2 and abundant network-forming cations (Ca, Fe, Mg) reveal moderate to strong non-linear increases in D and E, reflecting structural modifications as the solid transitions to melt. Extrapolation of these Arrhenius properties down to typical geologic T-t conditions could result in a 1.5 log10 unit underestimation in the diffusion rate of Ar in similar materials. Numerical simulations based upon the diffusion results caution that some common geologic glasses will likely yield 40Ar/39Ar cooling ages rather than formation ages. However, if cooling rates are sufficiently high, ambient temperatures are sufficiently low (e.g., <65–175 °C), and coarse particles (e.g., radius (r) >~1 mm) are analyzed, glasses with compositions similar to ours may preserve their formation ages.  相似文献   

13.
Elevated groundwater salinity associated with produced water, leaching from landfills or secondary salinity can degrade arable soils and potable water resources. Direct-push electrical conductivity (EC) profiling enables rapid, relatively inexpensive, high-resolution in-situ measurements of subsurface salinity, without requiring core collection or installation of groundwater wells. However, because the direct-push tool measures the bulk EC of both solid and liquid phases (ECa), incorporation of ECa data into regional or historical groundwater data sets requires the prediction of pore water EC (ECw) or chloride (Cl?) concentrations from measured ECa. Statistical linear regression and physically based models for predicting ECw and Cl? from ECa profiles were tested on a brine plume in central Saskatchewan, Canada. A linear relationship between ECa/ECw and porosity was more accurate for predicting ECw and Cl? concentrations than a power-law relationship (Archie’s Law). Despite clay contents of up to 96%, the addition of terms to account for electrical conductance in the solid phase did not improve model predictions. In the absence of porosity data, statistical linear regression models adequately predicted ECw and Cl? concentrations from direct-push ECa profiles (ECw = 5.48 ECa + 0.78, R 2 = 0.87; Cl? = 1,978 ECa – 1,398, R 2 = 0.73). These statistical models can be used to predict ECw in the absence of lithologic data and will be particularly useful for initial site assessments. The more accurate linear physically based model can be used to predict ECw and Cl? as porosity data become available and the site-specific ECw–Cl? relationship is determined.  相似文献   

14.
In this study, the preprocessing of the gamma test was used to select the appropriate input combination into two models including the support vector regression (SVR) model and artificial neural networks (ANNs) to predict the stream flow drought index (SDI) of different timescales (i.e., 3, 6, 9, 12, and 24 months) in Latian watershed, Iran, which is one of the most important sources of water for the large metropolitan Tehran. The variables used included SDI t , SDI t ? 1, SDI t ? 2, SDI t ? 3, and SDI t ? 4 monthly delays. Two variables including SDI t and SDI t ? 1 with lower gamma values were identified as the most optimal combination of variables in all drought timescales. The results showed that the gamma test was able to correctly identify the right combination for the forecasting of 6, 9, and 12 months SDI using the ANN model. Also, the gamma test was considered in selecting the appropriate inputs for identifying the values of 9, 12, and 24 months SDI in SVR. The support vector machine approach showed a better efficiency in the forecast of long-term droughts compared to the artificial neural network. In total, among forecasts made for 30 scenarios, the support vector machine model only in scenario 3 of SDI3, scenario 1 of SDI6, and scenarios 2 and 3 of SDI24 represented poorer efficiency compared to the artificial neural network (MLP layer), but in other scenarios, the results of SVR had better efficiency.  相似文献   

15.
Landfill leachate is a high-strength wastewater. If it is not managed properly, it can pollute surrounding environment. The aim of this study is to determine the simultaneous adsorption capacity of iron oxide-coated gravel for metals such as Cd(II), Cu(II), Fe(II), Ni(II) and Zn(II) in high-strength leachate sample. Different operating conditions such as pH, time, and dosages were investigated to determine the kinetics and mechanism of adsorption process. Coating with iron oxide changed the external surface of gravel. The adsorption capacities increased with increased pH, and the optimum pH was found to be 7. High removal rates were observed in a short period of time. The Freundlich model fitted reasonably well to the experimental data, indicating multilayer adsorption process and the heterogeneity of the surface (R 2 ranging 0.57–0.94). The Temkin model fitted well to the experimental data as well (R 2 ranging 0.67–0.98), indicating that the adsorption is an exothermic process. The adsorption of ions was found to obey second-order kinetics, indicating one-step, surface-only adsorption process. The degree of metal adsorption on iron oxide-coated gravel at pH 7 was in the order Cu(II) > Cd(II) > Fe(II) > Zn(II) > Ni(II).  相似文献   

16.
Synchrotron-based in situ angle-dispersive X-ray diffraction experiments were conducted on a natural uvite-dominated tourmaline sample by using an external-heating diamond anvil cell at simultaneously high pressures and temperatures up to 18 GPa and 723 K, respectively. The angle-dispersive X-ray diffraction data reveal no indication of a structural phase transition over the P–T range of the current experiment in this study. The pressure–volume–temperature data were fitted by the high-temperature Birch–Murnaghan equation of state. Isothermal bulk modulus of K 0 = 96.6 (9) GPa, pressure derivative of the bulk modulus of \(K_{0}^{\prime } = 12.5 \;(4)\), thermal expansion coefficient of α 0 = 4.39 (27) × 10?5 K?1 and temperature derivative of the bulk modulus (?K/?T) P  = ?0.009 (6) GPa K?1 were obtained. The axial thermoelastic properties were also obtained with K a0 = 139 (2) GPa, \(K_{a0}^{\prime }\) = 11.5 (7) and α a0 = 1.00 (11) × 10?5 K?1 for the a-axis, and K c0 = 59 (1) GPa, \(K_{c0}^{\prime }\) = 11.4 (5) and α c0 = 2.41 (24) × 10?5 K?1 for the c-axis. Both of axial compression and thermal expansion exhibit large anisotropic behavior. Thermoelastic parameters of tourmaline in this study were also compared with that of the other two ring silicates of beryl and cordierite.  相似文献   

17.
The development of a fast, effective, simple and low-cost procedure for chromium speciation is an analytical challenge. In this work, a new and simple method for speciation and determination of chromium species in different matrices was developed. Sepia pharaonis endoskeleton nano-powder was used as an adsorbent for the dispersive micro-solid-phase extraction. Finally, the desorbed chromium was determined using a graphite furnace atomic absorption spectrometer. The experimental results showed that Cr(III) could be quantitatively extracted by the adsorbent, while Cr(VI) adsorption was negligible. Concentrated H2SO4 and ethanol reduced Cr(VI)–Cr(III), and total chromium content was assessed as Cr(III). Then, the Cr(VI) concentration in the sample was calculated as the difference. The optimum conditions were obtained in terms of pH, adsorbent amount, contact time, and type, concentration and volume of eluent. Under the optimum conditions that involved the speciation of chromium ions from 25 mL of the water samples at pH 7.0 using 0.025 g of the adsorbent with contact time of 5 min, the method was validated in terms of linearity, precision and accuracy. The calibration curve was linear over the concentration range of 0.01–25.00 μg L?1 for Cr(III). The obtained limit of detection for the proposed method was 0.003 µg L?1. The maximum adsorption capacity of the adsorbent was found to be 995.57 mg g?1. The proposed method was validated by the speciation of Cr(III) and Cr(VI) in different real water and wastewater samples with satisfactory results.  相似文献   

18.
The improvement in the capabilities of Landsat-8 imagery to retrieve bathymetric information in shallow coastal waters was examined. Landsat-8 images have an additional band named coastal/aerosol, Band 1: 435–451 nm in comparison with former generation of Landsat imagery. The selected Landsat-8 operational land image (OLI) was of Chabahar Bay, located in the southern part of Iran (acquired on February 22, 2014 in calm weather and relatively low turbidity). Accurate and high resolution bathymetric data from the study area, produced by field surveys using a single beam echo-sounder, were selected for calibrating the models and validating the results. Three methods, including traditional linear and ratio transform techniques, as well as a novel proposed integrated method, were used to determine depth values. All possible combinations of the three bands [coastal/aerosol (CB), blue (B), and green (G)] have been considered (11 options) using the traditional linear and ratio transform techniques, together with five model options for the integrated method. The accuracy of each model was assessed by comparing the determined bathymetric information with field measured values. The standard error of the estimates, correlation coefficients (R 2 ) for both calibration and validation points, and root mean square errors (RMSE) were calculated for all cases. When compared with the ratio transform method, the method employing linear transformation with a combination of CB, B, and G bands yielded more accurate results (standard error = 1.712 m, R 2 calibration = 0.594, R 2 validation = 0.551, and RMSE =1.80 m). Adding the CB band to the ratio transform methodology also dramatically increased the accuracy of the estimated depths, whereas this increment was not statistically significant when using the linear transform methodology. The integrated transform method in form of Depth = b 0  + b 1 X CB  + b 2 X B  + b 5 ln(R CB )/ln(R G ) + b 6 ln(R B )/ln(R G ) yielded the highest accuracy (standard error = 1.634 m, R 2 calibration = 0.634, R 2 validation = 0.595, and RMSE = 1.71 m), where R i (i = CB, B, or G) refers to atmospherically corrected reflectance values in the i th band [X i  = ln(R i -R deep water)].  相似文献   

19.
Effects of initial concentrations of Moringa oleifera seed coagulant for removing Chemical Oxygen Demand and Total Dissolved Solids from municipal solid waste leachate have been evaluated at an optimum pH of 7 and temperature of 318 K. The kinetic data obtained from the experiments were fitted to the pseudo first-order, pseudo second-order, Elovich and intraparticle diffusion models. Based on a regression coefficient (R 2), the equilibrium (kinetic) data were best fitted with the Elovich model (R 2 = 0.993 for Chemical Oxygen Demand and R 2 = 0.996 for Total Dissolved Solids) than that of other models. The results of the kinetic models study indicated that the adsorption capacity of M. oleifera seed as a coagulant for removing Chemical Oxygen Demand and Total Dissolved Solids in a leachate increased up to 100 mg L?1, beyond which the adsorption capacity got reduced. Finally, the present study concluded that M. oleifera seed coagulant could be employed effectively for the removal of Chemical Oxygen Demand and Total Dissolved Solids in a municipal solid waste leachate.  相似文献   

20.
The thermal evolution of 10-Å phase Mg3Si4O10(OH)2·H2O, a phyllosilicate which may have an important role in the storage/release of water in subducting slabs, was studied by X-ray single-crystal diffraction in the temperature range 116–293 K. The lattice parameters were measured at several intervals both on cooling and heating. The structural model was refined with intensity data collected at 116 K and compared to the model refined at room temperature. As expected for a layer silicate on cooling in this temperature range, the a and b lattice parameters undergo a small linear decrease, α a  = 1.7(4) 10?6 K?1 and α b  = 1.9(4) 10?6 K?1, where α is the linear thermal expansion coefficient. The greater variation is along the c axis and can be modeled with the second order polynomial c T  = c 293(1 + 6.7(4)10?5 K?1ΔT + 9.5(2.5)10?8 K?2T)2) where ΔT = T ? 293 K; the monoclinic angle β slightly increased. The cell volume thermal expansion can be modeled with the polynomial V T  V 293 (1 + 8.0 10?5 K?1 ΔT + 1.4 10?7 K?2T)2) where ΔT = T ? 293 is in K and V in Å3. These variations were similar to those expected for a pressure increase, indicating that T and P effects are approximately inverse. The least-squares refinement with intensity data measured at 116 K shows that the volume of the SiO4 tetrahedra does not change significantly, whereas the volume of the Mg octahedra slightly decreases. To adjust for the increased misfit between the tetrahedral and octahedral sheets, the tetrahedral rotation angle α changes from 0.58° to 1.38°, increasing the ditrigonalization of the silicate sheet. This deformation has implications on the H-bonds between the water molecule and the basal oxygen atoms. Furthermore, the highly anisotropic thermal ellipsoid of the H2O oxygen indicates positional disorder, similar to the disorder observed at room temperature. The low-temperature results support the hypothesis that the disorder is static. It can be modeled with a splitting of the interlayer oxygen site with a statistical distribution of the H2O molecules into two positions, 0.6 Å apart. The resulting shortest Obas–OW distances are 2.97 Å, with a significant shortening with respect to the value at room temperature. The low-temperature behavior of the H-bond system is consistent with that hypothesized at high pressure on the basis of the Raman spectra evolution with P.  相似文献   

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