Acidities of confined water in interlayer space of clay minerals

The acid chemistry of confined waters in smectite interlayers have been investigated with first principles molecular dynamics (FPMD) simulations. Aiming at a systematic picture, we establish the model systems to take account of the three possible controlling factors: layer charge densities (0 e, 0.5 e and 1.0 e per cell), layer charge locations (tetrahedral and octahedral) and interlayer counterions (Na⁺ and Mg²⁺). For all models, the interlayer structures are characterized in detail. Na⁺ and Mg²⁺ show significantly different hydration characteristics: Mg²⁺ forms a rigid octahedral hydration shell and resides around the midplane, whereas Na⁺ binds to a basal oxygen atom and forms a very flexible hydration shell, which consists of five waters on average and shows very fast water exchanges. The method of constraint is employed to enforce the water dissociation reactions and the thermodynamic integration approach is used to derive the free-energy values and the acidity constants. Based on the simulations, the following points have been gained. (1) The layer charge is found to be the direct origin of water acidity enhancement in smectites because the neutral pore almost does not have influences on water dissociations but all charged pores do. (2) With a moderate charge density of 0.5 e per cell, the interlayer water shows a pKa value around 11.5. While increasing layer charge density to 1.0 e, no obvious difference is found for the free water molecules. Since 1.0 e is at the upper limit of smectites’ layer charge, it is proposed that the calculated acidity of free water in octahedrally substituted Mg²⁺-smectite, 11.3, can be taken as the lower limit of acidities of free waters. (3) In octahedrally and tetrahedrally substituted models, the bound waters of Mg²⁺ show very low pKa values: 10.1 vs 10.4. This evidences that smectites can also promote the dissociations of the coordinated waters of metal cations. The comparison between the two Mg²⁺-smectites reveals that different layer charge locations do not lead to obvious differences for bound and free water acidities.     

Comparison of Results of Recent Seismic Profiles with Tectonic Models of the North China Craton

The geometry and timing of amalgamation of the North China craton(NCC) have been controversial,with three main models with significantly different interpretations of regional structure,geochronology,and geological relationships.The model of Zhao G C et al.suggests that the eastern and western blocks of the NCC formed separately in the Archean,and an active margin was developed on the eastern block between 2.5 and 1.85 Ga,when the two blocks collided above an east dipping subduc-tion zone.The model of Kusky ...     

Tectonics and Mechanisms of Uplift in the Central Uplift Belt of the Huimin Depression

The Huimin (惠民) depression is a third-level tectonic element of the Bohai (渤海) Bay basin in eastern China. The central uplift belt is the most important oil and gas accumulation zone in the depression, but the lack of adequate geological studies in the area has greatly hindered exploration and development. In this article, using seismic data, fracture mechanics, and a combination of data on fault growth indices and fault throws, we present an analysis of tectonic activity in the central uplift belt and adja...     

Hybrid Sedimentation in Late Permian-Early Triassic in Western Sichuan Basin,China

Mixed carbonate-siliciclastic sedimentation is common in the Upper Permian-Lower Tri-assic in the western Sichuan(四川) basin.The extensional movement was strong in the Late Permian,resulting in differential uplifting of fault blocks.During this period,there was an extensive retrogres-sion.The Kangdian(康滇) ancient land progressive uplifted and enlarged,forming the major prove-nance of terrigenous clastics.In Changxingian age,mixed terrigenous-carbonate sedimentation was dis-tributed in the area between Dafeis...     

美国地质灾害防治现状综述

地质灾害的防治研究受到世界各国的广泛重视,本文从地灾防治基础理论、职能部门工作方式入手,对美国科研界的非饱和土理论最新研究进展、美国地质调查局(USGS)地质灾害防治中心的日常工作形式进行了较为全面的阐述。除此之外,还结合作者自身参与的滑坡灾害调研活动,对美国科研人员的野外基本工作方法、野外工作的最主要目的进行了描述。在此基础上,还对中美两国地灾防治现状进行了简要对比,本文所阐述的内容可为相关领域的研究人员提供一定的参考。     

南堡凹陷东营组高精度层序地层格架及沉积体系分析

在高分辨率三维地震、钻井以及大量地质资料研究基础上,根据层序地层界面特征,将南堡凹陷东营组划分为1个二级层序和4个三级层序。以初始洪泛面和最大洪泛面识别特征为依据,进一步将三级层序划分出体系域。通过层序地层格架特征及其发育位置分析,认为柳南次凹层序地层格架发育的主控因素为构造、物源和湖平面变化。应用层序地层学原理及南堡凹陷沉积充填背景研究,认为柳南次凹的沉积体系类型为冲积扇、扇三角洲、水下扇、重力流及湖泊沉积体系。冲积扇及水下扇体系在低位体系域中发育,高位体系域中扇三角洲体系和重力流发育,湖扩体系域中湖泊体系非常发育。     

基于BP神经网络的复合污染体系中沉积物吸附阿特拉津的规律

建立了Cu2+和阿特拉津(AT)复合污染体系中沉积物各活性组分及其交互作用对AT吸附量影响的BP神经网络模型,模型预测值和实验值的相关系数达到0.97,各集合的平均偏差均小于10%。模型显示,AT在沉积物上的主要吸附位是铁氧化物。沉积物吸附AT时铁氧化物、锰氧化物、有机质之间存在显著的交互作用,铁氧化物、锰氧化物交互作用贡献率为-130%～80%,铁氧化物、有机质交互作用贡献率为5%～28%,锰氧化物、有机质交互作用贡献率为-200%～-70%。各活性组分吸附AT的能力及其交互作用受Cu2+的影响较大,其中:Cu2+对AT在铁氧化物上的吸附表现为拮抗作用,对AT在锰氧化物上的吸附表现为协同作用,而对AT在有机质上的吸附影响不显著,同时Cu2+减弱了铁氧化物-锰氧化物和锰氧化物-有机质的交互作用影响,增强了铁氧化物-有机质的交互作用影响。     

滇东地区煤田构造格局与煤系赋存规律的研究

滇东地区位于特提斯和环太平洋构造体系的交接部位,煤田构造格局的总体特征是呈NNE向条带状展布。区内断层以NNE、NE向为主,受主要断裂影响,煤田在南北向呈带状,东西向呈段状展布,各煤矿区在平面上呈NE向带状分布。研究区煤系赋存受基底主干断裂的控制作用明显,变形强度由北向南逐渐增强,北部地区以褶皱构造为主,断层较少,煤层多保存于向斜构造中,保存较完整,煤层埋藏较深;南部受弥勒-师宗断裂带影响,断裂构造极为发育,对煤层破坏严重,煤系赋存不稳定。     

2003年夏季华南持续高温天气过程及热力诊断

利用华南观测的逐日最高气温资料和NCEP逐日再分析资料,对2003年6月29日—8月15日华南持续高温过程的大气环流背景、动力和热力条件进行了诊断分析。结果表明,2003年6月29日—8月15日华南大范围持续高温的前2段高温峰期与副高有关,第3段高温期大陆高压有关,而且3次高温过程都与热带气旋外围下沉气流有密切联系,而前2次持续高温的缓解都与热带气旋登陆和影响华南地区有密切联系。热力诊断发现,3段持续高温期间,近地层大气的局地增温主要是由非绝热加热作用(白天地表感热通量和地面长波辐射加热)造成的,水平温度平流对局地增温作用有负贡献。高温天气过程的晴空少云天气背景有利于白天太阳辐射加热地面,并可造成明显的地面感热通量和地面长波辐射加热近地面层大气,从而导致了持续高温天气过程。     

Predicting size effect on diffusion-limited current density of oxygen reduction by copper wire

The size effect of copper wire radius (0.04–0.82 mm) on the diffusion-limited current density of an oxygen reduction reaction in stagnant simulated seawater (naturally aerated 0.5 mol/L NaCl) is investigated by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) and compared with the results obtained in 0.5 mol/L H2SO4. In the oxygen diffusion-limited range, size effect is found to occur independent of electrolytes, which is attributed to non-linear diffusion. Additionally, to sati...