Atomistic simulation of the mechanisms of noble gas incorporation in minerals

Atomistic simulations have been carried out to investigate the mechanisms of noble gas incorporation in minerals using both the traditional two-region approach and the “supercell” method. The traditional two-region approach has been used to calculate defect energies for Ne, Ar, Kr and Xe incorporation in MgO, CaO, diopside and forsterite in the static limit and at one atmosphere pressure. The possibilities of noble gas incorporation via both substitution and interstitial mechanisms are studied. The favored mechanism varies from mineral to mineral and from noble gas to noble gas. In all minerals studied, the variation of the solution energies of noble gas substitution with atomic radius appears approximately parabolic, analogous to those for 1⁺, 2⁺, 3⁺ and 4⁺ trace element incorporation on crystal lattice sites. Noble gas solution energies thus also fall on a curve, similar to those previously observed for cations with different charges, but with much lower curvature.The “supercell” method has been used to investigate the pressure dependence of noble gas incorporation in the same systems. Results indicate a large variation of the solubility of the larger noble gases, Kr and Xe with pressure. In addition, explicit simulation of incorporation at the (0 0 1) surface of MgO shows that the solubility of the heavier noble gases may be considerably enhanced by the presence of interfaces.     

Surface evolution of dissolving minerals investigated with a kinetic Ising model

In natural weathering systems, both the chemistry and the topography of mineral surfaces change as rocks and minerals equilibrate to surface conditions. Most geochemical research has focused on changes in solution chemistry over time; however, temporal changes in surface topography may also yield information about rates and mechanisms of dissolution. We use stochastic dissolution simulations of a regular 2-D lattice with reaction mechanisms defined in terms of nearest neighbor interactions to elucidate how the surface area and reactivity of a crystal evolve during dissolution. Despite the simplicity of the model, it reproduces key features observed or inferred for mineral dissolution. Our model results indicate that: (i) dissolving surfaces reach a steady-state conformation after sufficient dissolution time, (ii) linear defects cause surface area and dissolution rate to vary in concert with one another, (iii) sigmoidal and non-sigmoidal rate vs. free-energy of reaction (ΔG_rxn) behavior can be rationalized in terms of the multiple steps occurring during dissolution, and (iv) surface roughness as a function of ΔG_rxn is highly sensitive to the reaction mechanism. When simulated times to reach steady-state are compared to published time series rate data using suitable scaling, good agreement is found for silicate minerals while the model significantly over-predicts the duration of the transient for Fe and Al oxides. The implication of our simple model is that many aspects of mineral dissolution behavior, including approach to steady-state, sigmoidal vs. non-sigmoidal rate vs. ΔG_rxn behavior, and development of rougher surfaces in conditions further from equilibrium can be explained by nearest neighbor interactions and simple Kossel-type models where reactivity of a surface is defined in terms of perfect surface, step, and kink sites.     

Comparison of arsenic concentrations in simultaneously-collected groundwater and aquifer particles from Bangladesh,India, Vietnam,and Nepal

One of the reasons the processes resulting in As release to groundwater in southern Asia remain poorly understood is the high degree of spatial variability of physical and chemical properties in shallow aquifers. In an attempt to overcome this difficulty, a simple device that collects groundwater and sediment as a slurry from precisely the same interval was developed in Bangladesh. Recently published results from Bangladesh and India relying on the needle-sampler are augmented here with new data from 37 intervals of grey aquifer material of likely Holocene age in Vietnam and Nepal. A total of 145 samples of filtered groundwater ranging in depth from 3 to 36 m that were analyzed for As (1–1000 μg/L), Fe (0.01–40 mg/L), Mn (0.2–4 mg/L) and S (0.04–14 mg/L) are compared. The P-extractable (0.01–36 mg/kg) and HCl-extractable As (0.04–36 mg/kg) content of the particulate phase was determined in the same suite of samples, in addition to Fe(II)/Fe ratios (0.2–1.0) in the acid-leachable fraction of the particulate phase. Needle-sampler data from Bangladesh indicated a relationship between dissolved As in groundwater and P-extractable As in the particulate phase that was interpreted as an indication of adsorptive equilibrium, under sufficiently reducing conditions, across 3 orders of magnitude in concentrations according to a distribution coefficient of 4 mL/g. The more recent observations from India, Vietnam and Nepal show groundwater As concentrations that are often an order of magnitude lower at a given level of P-extractable As compared to Bangladesh, even if only the subset of particularly reducing intervals characterized by leachable Fe(II)/Fe >0.5 and dissolved Fe >0.2 mg/L are considered. Without attempting to explain why As appears to be particularly mobile in reducing aquifers of Bangladesh compared to the other regions, the consequences of increasing the distribution coefficient for As between the particulate and dissolved phase to 40 mL/g for the flushing of shallow aquifers of their initial As content are explored.     

Geochronology of Pliocene volcanism in the Dzhavakheti Highland (the Lesser Caucasus). Part 1: Western part of the Dzhavakheti Highland

Isotopic-geochronological study of the Pliocene magmatic activity in western part of the Dzhavakheti Highland (northwestern region of the Lesser Caucasus) is carried out. The results obtained imply that the Pliocene magmatic activity lasted in this part of the highland approximately 2 million years from 3.75 to 1.75–1.55 Ma. As is established, the studied volcanic rocks correspond in composition mostly to K-Na subalkaline and more abundant normal basalts. Time constraints of main phases in development of basic volcanism within the study region are figured out. We assume that individual pulses of silicic to moderately silicic volcanism presumably took place in the Dzhavakheti Highland about 3.2 and 2.5 Ma ago.     

川中—川南地区上三叠统沉积相研究

综合分析岩心、露头剖面和测井资料,认为川中—川南地区上三叠统发育三角洲相和湖泊相,其中,三角洲相可进一步划分为三角洲平原、三角洲前缘和前三角洲三个亚相,湖泊相则可细分为滨湖和浅湖两个亚相。不同时期三角洲相和湖泊相发育程度不同。须一段、须三段、须五段和须六段以湖泊沉积为主,由东向西,水体逐渐加深。须二段和须四段以三角洲沉积为主,湖泊沉积分布范围较小。须二段发育时期,研究区北部构造活动强烈,沉积物供给充分,三角洲相主要由北向南延伸;须四段沉积时期,由于北部构造活动逐渐减弱,东南部沉积物供给增加,三角洲相主要由东南向西北方向延伸。随着周缘构造活动的变化,研究区沉积范围逐渐扩大。早期沉积范围仅局限于宜宾—泸州以北地区,中晚期沉积范围扩大,宜宾—泸州以南地区开始接收沉积。     

DISCUSSION ON THE PLEISTOCENE HIGH SEA LEVEL ABOUT THE SHANDONG PENINSULA

It has for many years been controversial whether there was a Pleistocene high sea level on the Shandong Peninsula. Our investigations in recent years suggest that the red sandy sediments distributed around the Yuanyaodun village, Weihai County, the "Liukuang Red Bed" and the loess-like deposits near Penglai County should be terrestrial deposits, and there is will not a convincing evidence to confirm that abrasion landforms found above the 10m elevation oa the coast are of marine origin. From these, it is still not safe to say that a high sea level had occurred in the Shandong Peninsula during the Pleistocene.     

不同风区海面雷达后向散射的极化特征对比分析

通过对海南省南保港附近海面ＳＩＲ－Ｃ／Ｘ－ＳＡＲ全极化数据的定量研究,对比研究了该海面不同风区海面的全极化信息特征,定量分析了海面散射的极化信息和极化状态的空间结构情况：用散射矩阵的迹解释了不同海区的散射强度对应关系：对比海面散射极化响应可以确定不同成长类型的粗糙海面类型;用极化响应图的对称特点界定“长尺度”和“短尺度”海面;建立全极化海面散射模型。讨论了海面电磁散射的贡献与雷达系统参数之间的定量     

基于EOF分析对南海西北海域水体光谱特性的研究

This study presents an analysis of the spectral characteristics of remote sensing reflectance(R_(rs)) in northwestern South China Sea based on the in situ optical and water quality data for August 2018.R_(rs)was initially divided into four classes,classes A to D,using the max-classification algorithm,and the spectral properties of whole R_(rs) were characterized using the empirical orthogonal function(EOF) analysis.Subsequently,the dominant factors in each EOF mode were determined.The results indicated that more than 95% of the variances of R_(rs) are partly driven by the back-scattering characteristics of the suspended matter.The initial two EOF modes were well correlated with the total suspended matter and back-scattering coefficient.Furthermore,the first EOF modes of the four classes of R_(rs)(A-D R_(rs)-EOF_1) significantly contributed to the total variances of each R_(rs) class.In addition,the correlation coefficients between the amplitude factors of class A-D R_(rs)-EOF_1 and the variances of the relevant water quality and optical parameters were better than those of the unclassified ones.The spectral shape of class AR_(rs)-EOF_1 was governed by the absorption characteristic of chlorophyll a and colored dissolved organic matter(CDOM).The spectral shape of class B R_(rs)-EOF_1 was governed by the absorption characteristic of CDOM since it exhibited a high correlation with the absorption coefficient of CDOM(a_g(λ)),whereas the spectral shape of class C R_(rs)-EOF_1 was governed by the back-scattering characteristics but not affected by the suspended matter.The spectral shape of class D R_(rs)-EOF_1 exhibited a relatively good correlation with all the water quality parameters,which played a significant role in deciding its spectral shape.