Seepage and consolidation of bentonite saturated with pure- or salt-water by the method of unified molecular dynamics and homogenization analysis

Bentonite clay is a micro-inhomogeneous material, which consists of clay minerals (mainly montmorillonite), macro-grains (mainly quartz), water, air and others. Properties of the saturated bentonite clay are essentially characterized by the montmorillonite and water (i.e. montmorillonite hydrate). We analyze the molecular behavior of sodium montmorillonite hydrate Na_1/3Al₂[Si_11/3Al_1/3]O₁₀(OH)₂·nH₂O by applying a molecular dynamics (MD) simulation method. And by using the MD results we calculate the swelling property of the montmorillonite hydrate, and compare with an experimental result. Next, by using the same MD procedure we treat a montmorillonite mineral with a large number of external water molecules to check the properties of the water. Here we treat pure- and salt-water. Then we calculate the diffusivity and viscosity of water molecules and Na⁺ and Cl⁻ ions.

For extending the microscopic characteristics of constituent materials to a macroscopic seepage behavior of the micro-inhomogeneous material we apply a homogenization analysis (HA). That is, starting with the Navier–Stokes equation with distributed viscosity that is calculated by the former MD procedure we determine macroscopic permeability characteristics of bentonite for both cases of pure- and salt-water. Then, by using the permeability property we calculate long-term consolidation behavior of buffering clay, which is planed to be used for high-level radioactive waste (HLRW) management. Here the deformation is treated under the well-defined Cam clay model.     

13X沸石分子筛的比表面积和孔分布

对利用钾长石粉水热合成的13X沸石分子筛分别进行了比表面积和孔分布测定。结果表明:13X沸石分子筛比表面积约为621.50~747.40 m²/g,总孔体积约为0.344 70~0.393 70 cm³/g;具有高比例且孔径小于2.50 nm的微孔,中-小型实验样品(SXZ-10g和SXZ-1kg)的微孔体积比例相近,为81.33%~84.70%,而扩大实验样品(SXZ-10kg)的微孔体积比例为67.90%~67.98%。13X沸石分子筛微孔的含量是决定13X沸石分子筛具有高比表面积和高效吸附性能的前提。     

Polycyclic aromatic hydrocarbons and their molecular diagnostic ratios in urban atmospheric respirable particulate matter

Atmospheric concentrations of polycyclic aromatic hydrocarbons (PAHs) in Santiago de Chile city were evaluated to study particulate PAHs profiles during cold and spring weather periods. Urban atmospheric particulate matter PM10 was collected using High Volume PM10 samplers. Fifteen samples of 24 h during austral winter and 20 samples of 24 h during spring, 2000 were collected at two sampling sites (North–East and Central areas of the city) whose characteristics were representative of the prevailing conditions. Seventeen PAHs were quantified and total PAHs concentration ranged from 1.39 to 59.98 ng m⁻³, with a seasonal variation (winter vs. spring ratio) from 0.5 to 12.6 ng m⁻³. Molecular diagnostic ratios were used to characterize and identify PAHs emission sources such as combustion and biogenic emissions. Results showed that the major sources of respirable organic aerosol PM10 in Santiago are mobile and stationary ones.     

暗云L1211的C~（18）O（J＝1－0）分子发射谱线的观测

本文作者首次对暗云Ｌ１２１１的Ｃ~（１８）Ｏ（Ｊ＝１－０）分子发射谱线进行了观测，发现了暗云Ｌ１２１１致密核的Ｃ~（１８）Ｏ（Ｊ＝１－０）的宽翼发射谱线和它的结构，得到了核区Ｃ~（１８）Ｏ（Ｊ＝１－０）分子的谱线轮廓图、强度分布图、速度分段积分等高图、速度位置图。     

A comparison of grain‐size analysis methods for sand‐dominated fluvial sediments

Grain‐size distribution is a fundamental tool for interpreting sedimentary units within depositional systems. The techniques assessed in this study are commonly used to determine grain‐size distributions for sand‐dominated sediments. However, the degree of consistency and differences in interpretation when using a combination of grain‐size methods have not yet been assessed systematically for sand‐dominated fluvial sediments. Results obtained from laser diffraction, X‐ray attenuation and scanning electron microscopy grain‐size analysis techniques were compared with those obtained from the traditional sieve/hydrometer method. Scanning electron microscopy was shown to provide an inaccurate quantitative analysis of grain‐size distributions because of difficulties in obtaining representative samples for examination. The X‐ray attenuation method is unsuitable for sand‐dominated sediments because of its upper size range of only 300 μm. The consistently strong correlation between the laser diffraction results and the sieve/hydrometer results shows that these methods are comparable for sand‐dominated fluvial sediments. Provided that sample preparation is consistent, the latter two methods can be used together within a study of such sediments while maintaining a high degree of accuracy. These results indicate that data for sand‐dominated fluvial sediments gained from the long‐established sieve/hydrometer method can be compared with confidence to those obtained by modern studies using laser diffraction techniques.     

Simulation of structural phase transition in NaNO3 and CaCO3

 The order-disorder phase transitions in NaNO₃ and CaCO₃ are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature T _c and the abnormally large c axis thermal expansion observed in experiment. The phase transitions in NaNO₃ and CaCO₃ were found to be initiated by ±60 and ±180° reorientation of the NO₃ and CO₃ ions about the c axis. The orientations of NO₃ and CO₃ ions are continuous with six preferred calcite-type orientations above the phase-transition temperature. Received: 30 January 2001 / Accepted: 11 May 2001     

利用煤矸石合成4A分子筛初探

利用煤矸石经煅烧后在强碱作用下制备成４Ａ分子筛，这一实验室成果对综合利用煤矸石、生产适于洗涤剂配方用的合成沸石分子筛，具有积极的意义。     

CaCO3生物矿化的研究进展——有机质的控制作用

生物CaCO₃是自然界分布最广泛的一类生物矿物,其组成除了无机相的CaCO₃外,还含有少量的有机质,包括水可溶(SM)和水不可溶有机质(IM),SM富含阴离子基团,是控制CaCO₃结晶的重要因素之一。通过有机—无机界面分子识别,有机质选择性地与CaCO₃晶体特定方向的面网相互作用,从而对CaCO₃的生长、形貌、多型及结晶学定向等产生明显的控制作用。有机—无机界面的分子识别机制包括静电、晶格几何匹配和立体化学互补等。仿生矿化的研究为进一步深入了解生物矿化的机理及制造高级复合材料提供了新的方法。     

Low velocity shock-cloud encounters II.

We report on a comparative study of nearby shocked clouds with and without star formation, based on IRAS, HI(21cm), CO(1-0) NH₃ (and other molecular line) observations. The dark clouds L1780 (no star formation) and L1251 (high SFE) are discussed here. Their density and velocity structure are compared with the predictions of the HD model of Horváth & Tóth (1995), Paper I.     

Observations and modeling of infrared and millimeter molecular lines towards GL2591

We have observed C₂H₂ and HCN rovibrational transitions near 13µm in absorption against GL2591. We also have observed rotational transitions at 0.6-3 mm of CS, HCN, H₂CO, and HCO⁺. Analysis of the rotational lines, which arise in the extended cloud around the source, shows that no single density model can explain all the data. Models with density and temperature gradients do much better; in particular models withn(r) r ^–1.5 can reproduce the observed pattern of emission line strengths. The abundances show significant depletion compared to models of gas-phase chemistry. The rovibrational data were analyzed in comparison to the absorption line analysis of CO by Mitchellet al. (1989). Our data are consistent with the C₂H₂ and HCN absorption arising in the same warm (200 K) and hot (1010 K) components seen in CO, but we see little evidence for the cold (38 K) component seen in CO. The rovibrational lines from higher states (J 21) indicate that the hot HCN deviates from LTE, leading to a density of about 3 × 10⁷ cm^–3. Comparison of the two data sets shows that the rovibrational absorption of HCN, rather than arising in the extended envelope, must come from a region with a small angular extent. A model in which early-time gas phase abundances are preserved on grain mantles and released at high temperature can explain the data.