LiBr溶液从低浓度到高浓度的分子动力学模拟          下载免费PDF全文

李军 Brick.  J 《盐湖研究》2000,8(4):8-18

在 L i Br与水的物质量比分别为 1∶ 64、1∶ 32、1∶ 16、1∶ 8、1∶ 4和 1∶ 3的情况下 ,对 L i Br溶液从低温到高温的分子动力学模拟进行了研究。随浓度增加 ,锂离子的水合数量呈减少趋势但同时又从 L i+- Br-接触离子对的数量增加中得到补偿 ,而 L i离子的第一配位壳层的配位数量保持不变。在高浓度 Li Br溶液中 ,Br- O之间的距离有所增加 ,Br-- O的径向分布的形状更趋于非对称 ,从而很好地确定了 Br离子水合壳层 L i+- Br-接触离子对可以在更稀的溶液中产生 ,但随浓度增加而增加。L i+- Br-距离明显短于溶液中 Li离子与 Br离子的离子半径之和 ,也短于 L i Br晶体中两者离子半径之和。高浓度溶液中水分子的结构几乎被破坏 ,水分子间的氢键明显增加 ,但没有消失。对 L i+、Br-和水的扩数系数计算值与实验值进行了比较  相似文献   

Two attempts of study of seismic source from teleseismic data by simulated annealing non-linear inversion     

P. Kolář 《Journal of Seismology》2000,4(2):197-213

Two seismic source studies usingteleseismic data are performed by Simulated Annealing(SA), a non-linear inversion method. The Very FastSimulated Annealing (VFSA) algorithm is used and onlyteleseismic data are inverted. We have designed a fastand efficient way of multiple direct problemevaluation, which is based on pre-calculating theelementary Green's function. During the process we setthe values of the inversion control parameters(temperature, number of iterations) and modified thecooling schedule. In the current version, theinversion seeks for the point source mechanism, thedepth of the source, the scalar moment and the sourcetime function (STF). The method is applied to twoearthquakes: 18 Nov. 1992 in Greece, M 5.9 and 14 Sep.1995 in Mexico, M7.3. The calculation is performed ona simple 1D model of the structure. For the firstearthquake the inversion recovered the solution fairlywell; for the second the solution was less acceptable.However, we do not consider this fact to be a failureof the method, but a consequence of an inadequatemodel of the source and of the medium structure. Acasual attempt of reliability determination was alsoperformed; the obtained values of errors arereasonable, except for a few cases when the methodfailed.  相似文献   

岩石矿物组份质量转移的模糊聚类定量计算     

刘德正 《铀矿地质》2000,16(4):212-225

本文根据岩石矿物组份质量分数值的定和特性 ,提出定量计算组份质量转移的新方法。该方法运用模糊动态聚类分析技术 ,通过计算复原定和差并判定差值类型 ,辅以相应的判别参数 ,逐步从中筛选出真恒量组份 ,再利用真恒量组份定值系数 ,计算出变组岩石矿物各组份的真实质量分数值和转移量值。笔者将该方法称为真恒量组份定值法 (TCF法 )。  相似文献   

鲁东造山带榴辉岩变质作用特征及其动力学机制   总被引：4，自引：1，他引：3  

凌贤长  卢良兆  徐学纯 《岩石矿物学杂志》2000,19(2):140-151

岩相学研究表明,广泛发育鲁东造山逞中的榴辉岩可以划分为四种类型：第一类为含柯石英及其假象榴辉岩;么二类为含蓝晶石 、黝帘石及多硅白云母等榴辉岩;第三类为石榴石－绿辉石－石英组合榴辉岩;第四类为（角闪石）石榴石－辉及有关岩石（非典型“榴辉岩”）。这四类榴辉岩峰期前进变质矿物共生组合及Ｐ－Ｔ条件估算结果均显示它们应属于高温与超高压变质作用产物,其变质作用ＰＴｔ轨迹表现为顺时针演化趋势,反映出板块俯冲碰  相似文献   

Nitrogen emissions into freshwater ecosystems: is there a need for nitrate elimination in all wastewater treatment plants?     

Thomas Petzoldt  Dietrich Uhlmann 《洁净——土壤、空气、水》2006,34(4):305-324

Excessive inputs of phosphorus and nitrogen are the main reasons of eutrophication of inland waters and coastal areas. Large efforts have been made to control phosphorus, but the measures to reduce nitrogen emissions failed at least partly. While it was possible to reduce nitrogen emissions from industry and municipal wastewater treatment plants, diffuse sources are showing only very minor decline. Examples of limnetic, marine and coastal systems are given to review the current knowledge about nitrogen transformation and the effects of nitrate in the environment. When N is the limiting nutrient in a particular water body, this does not necessarily mean that phytoplankton is controllable by NO₃^– removal. In systems with problems due to a high redox‐sensitive internal phosphorus load and under certain constraints, nitrate may be used as an ecotechnological measure to prevent anaerobic phosphorus release from sediments. Model simulations are used to demonstrate this. A schematic model of redox‐mediated temporal phosphorus storage in riverine lake sediments with short retention time is proposed. We conclude that while anthropogenic nitrogen emissions are a global problem, no fast and simple single solution exists. Additional nitrogen removal in wastewater treatment will have no effect, as long as diffuse sources and nitrate concentrations in groundwater remain at a high level. Emission reductions should be achieved in an integrated way, taking direct and indirect effects into account. In this sense, case by case decisions and a new definition of “sensitive areas” are required.  相似文献   

The effects of rock uplift and rock resistance on river morphology in a subduction zone forearc,Oregon, USA     

Sam VanLaningham  Andrew Meigs  Chris Goldfinger 《地球表面变化过程与地形》2006,31(10):1257-1279

Relationships between riverbed morphology, concavity, rock type and rock uplift rate are examined to independently unravel the contribution of along-strike variations in lithology and rates of vertical deformation to the topographic relief of the Oregon coastal mountains. Lithologic control on river profile form is reflected by convexities and knickpoints in a number of longitudinal profiles and by general trends of concavity as a function of lithology. Volcanic and sedimentary rocks are the principal rock types underlying the northern Oregon Coast Ranges (between 46°30′ and 45°N) where mixed bedrock–alluvial channels dominate. Average concavity, θ, is 0·57 in this region. In the alluviated central Oregon Coast Ranges (between 45° and 44°N) values of concavity are, on average, the highest (θ = 0·82). South of 44°N, however, bedrock channels are common and θ = 0·73. Mixed bedrock–alluvial channels characterize rivers in the Klamath Mountains (from 43°N south; θ = 0·64). Rock uplift rates of ≥0·5 mm a⁻¹, mixed bedrock–alluvial channels, and concavities of 0·53–0·70 occur within the northernmost Coast Ranges and Klamath Mountains. For rivers flowing over volcanic rocks θ = 0·53, and θ = 0·72 for reaches crossing sedimentary rocks. Whereas channel type and concavity generally co-vary with lithology along much of the range, rivers between 44·5° and 43°N do not follow these trends. Concavities are generally greater than 0·70, alluvial channels are common, and river profiles lack knickpoints between 44·5° and 44°N, despite the fact that lithology is arguably invariant. Moreover, rock uplift rates in this region vary from low, ≤0·5 mm a⁻¹, to subsidence (<0 mm a⁻¹). These observations are consistent with models of transient river response to a decrease in uplift rate. Conversely, the rivers between 44° and 43°N have similar concavities and flow on the same mapped bedrock unit as the central region, but have bedrock channels and irregular longitudinal profiles, suggesting the river profiles reflect a transient response to an increase in uplift rate. If changes in rock uplift rate explain the differences in river profile form and morphology, it is unlikely that rock uplift and erosion are in steady state in the Oregon coastal mountains. Copyright © 2006 John Wiley & Sons, Ltd.  相似文献   

Pre‐ and post‐test mathematical modelling of a plan‐asymmetric reinforced concrete frame building     

Peter Fajfar  Matja Dol&#x;ek  Damjan Maru&#x;i&#x;  Aurel Stratan 《地震工程与结构动力学》2006,35(11):1359-1379

Pre‐ and post‐test analyses of the structural response of a three‐storey asymmetric reinforced concrete frame building were performed, aimed at supporting test preparation and performance as well as studying mathematical modelling. The building was designed for gravity loads only. Full‐scale pseudo‐dynamic tests were performed in the ELSA laboratory in Ispra. In the paper the results of initial parametric studies, of the blind pre‐test predictions, and of the post‐test analysis are summarized. In all studies a simple mathematical model, with one‐component member models with concentrated plasticity was employed. The pre‐test analyses were performed using the CANNY program. After the test results became available, the mathematical model was improved using an approach based on a displacement‐controlled analysis. Basically, the same mathematical model was used as in pre‐test analyses, except that the values of some of the parameters were changed. The OpenSees program was employed. Fair agreement between the test and numerical results was obtained. The results prove that relatively simple mathematical models are able to adequately simulate the detailed seismic response of reinforced concrete frame structures to a known ground motion, provided that the input parameters are properly determined. Copyright © 2006 John Wiley & Sons, Ltd.  相似文献   

Approximate incremental dynamic analysis using the modal pushover analysis procedure   总被引：2，自引：0，他引：2  

Sang Whan Han  Anil K. Chopra 《地震工程与结构动力学》2006,35(15):1853-1873

Incremental dynamic analysis (IDA)—a procedure developed for accurate estimation of seismic demand and capacity of structures—requires non‐linear response history analysis of the structure for an ensemble of ground motions, each scaled to many intensity levels, selected to cover the entire range of structural response—all the way from elastic behaviour to global dynamic instability. Recognizing that IDA of practical structures is computationally extremely demanding, an approximate procedure based on the modal pushover analysis procedure is developed. Presented are the IDA curves and limit state capacities for the SAC‐Los Angeles 3‐, 9‐, and 20‐storey buildings computed by the exact and approximate procedures for an ensemble of 20 ground motions. These results demonstrate that the MPA‐based approximate procedure reduces the computational effort by a factor of 30 (for the 9‐storey building), at the same time providing results to a useful degree of accuracy over the entire range of responses—all the way from elastic behaviour to global dynamic instability—provided a proper hysteretic model is selected for modal SDF systems. The accuracy of the approximate procedure does not deteriorate for 9‐ and 20‐storey buildings, although their dynamics is more complex, involving several ‘modes’ of vibration. For all three buildings, the accuracy of the MPA‐based approximate procedure is also satisfactory for estimating the structural capacities for the limit states of immediate occupancy, collapse prevention, and global dynamic instability. Copyright © 2006 John Wiley & Sons, Ltd.  相似文献   

黔东南锦屏-天柱地区构造控岩控金特征模拟实验及其力学分析   总被引：4，自引：4，他引：4  

吴学益  卢焕章  吕古贤  王中刚  胡瑞忠  陈文一  朱笑青 《大地构造与成矿学》2006,30(3):355-368

在前人工作基础上,侧重研究石英脉型金矿床成矿的地质背景,建立了该类型金矿的成矿模式。进而开展三轴温压条件下的成岩成矿实验,构造形变特征及其与成矿物质活化、迁移、富集之间的相互关系的模拟实验。实验结果表明:(1)该区岩石、矿石在高温高压条件下,产生塑性变形(褶皱)和脆性变形(破裂);(2)在变形过程中使成矿物质活化、迁移和富集,形成顺层及穿层的含金石英脉,并在多期多次变形过程中使成矿物质叠加富集;(3)在褶皱(背斜)轴部形成富矿体。模拟实验结果与所建立的该类型金矿构造控矿和成矿模式非常相似。实验资料的力学分析表明,由轴压所产生的构造附加压力大大地提高了实际围压,从而促进了岩石流变、变形和物质的迁移,由此促进含矿流体向构造附加压力小的部位定向迁移、充填和成矿。构造附加压力是促进该区金成矿的重要动力条件。  相似文献   

胶东金矿集区硫和碳的循环与控矿作用     

孙林  杨斌  郭建军  杨开春 《矿产与地质》2006,20(2):97-101

胶东金矿集区矿石中普遍含金属硫化物和碳酸盐矿物,某些矿床中还见有富含炭质的断裂破碎带.成矿溶液中含有大量的SO4^2-、HCO3^-、CO2和有机质等的含硫和含碳组分.矿石硫同位素组成明显富集重硫,结合胶东金矿主要成矿时期（早白垩世）特殊的地质背景、同期海水硫酸盐δ^34S平均值（约＋16‰）及现代海水沿NE-NNE向断裂倒灌情况,笔者认为,硫的主要来源与海水硫的大量补给有关.而根据碳、氧同位素组成特征分析,形成金矿床中方解石的物源有很大一部分来自前寒武系碳酸盐岩.浅表环境下成矿金属元素及硫、碳等物质在热液对流系统中的大规模循环是成矿的关键,SO4^2-与S2^-之间的临界转化是制约成矿金属元素活化-迁移-聚集的重要因素,而含碳组分（CO3^2-、HCO3^-、CO2和有机质）则有利于Au、Cu、Pb、Zn等元素的活化和迁移,含硫和含碳组分的循环及有关的物理化学反应之间有明显的关联性.  相似文献