Li2SO4溶液中离子间的缔合相互作用:基于密度泛函理论和分子动力学模拟的研究

基于密度泛函理论,使用B3LYP/aVDZ方法对[Li_2SO_4(H_2O)_n]~0(n=0~10、18)水合团簇的结构和性质进行了系统地研究,并结合Car-Parrinello分子动力学(CPMD)模拟了不同浓度的Li_2SO_4溶液结构,目的在于理解在Li_2SO_4溶液中离子间缔合相互作用及可能存在的物种。研究发现,对于[Li_2SO_4(H_2O)_n]~0(n=0~10、18)水合团簇,双配位单齿螯合接触离子对结构比双配位双齿螯合接触离子对结构更稳定,溶剂共享离子对结构最不稳定。同时,CPMD模拟结果表明,在3.09和3.17 mol/kg的Li_2SO_4溶液中,双配位单齿螯合接触离子对结构仍然是主要物种。以上结果表明在饱和的Li_2SO_4溶液(3.16 mol/kg)中,Li~+和SO_4~(2-)离子间的相互缔合作用主要以双配位单齿螯合接触离子对结构的物种存在,而具有双配位双齿螯合离子对结构的物种占少数,溶剂共享离子对结构几乎不存在。     

Pore-scale contact angle measurements at reservoir conditions using X-ray microtomography

Contact angle is a principal control of the flow of multiple fluid phases through porous media; however its measurement on other than flat surfaces remains a challenge. A new method is presented for the measurement of the contact angle between immiscible fluids at the pore scale at reservoir conditions (10 MPa and 50 °C) inside a quarry limestone through the use of X-ray microtomography. It is applied to a super-critical CO₂–brine–carbonate system by resampling the micro-CT data onto planes orthogonal to the contact lines, allowing for vectors to be traced along the grain surface and the CO₂–brine interface. A distribution of contact angles ranging from 35° to 55° is observed, indicating that the CO₂–brine–carbonate system is weakly water-wet. This range of contact angles can be understood as the result of contact angle hysteresis and surface heterogeneity on a range of length scales. Surface heterogeneity is examined by comparison of micro-CT results with optical thin sections and SEM images.     

Application of the third medium method for frictionless contact problems in geomechanics

Traditional approaches in contact mechanics demand complicated search algorithms at the interface between the contacting bodies. Recently, a new contact method based on the concept of a third medium has been developed, which overcomes the drawbacks of conventional contact mechanics techniques. This new scheme is based on a space filling mesh, in which the contacting bodies can move and interact. The ability and accuracy of this method in predicting displacements, as well as the contact forces, is validated by solving selected numerical examples. The potential merits of this method for analysing geotechnical problems by the finite element method are addressed.     

波浪荷载作用下海底隧道-孔隙海床的动力分析

孔隙海床在波浪荷载作用下其有效应力减小、孔隙水压力增加,这将影响孔隙海床中隧道的稳定性,因此,研究在波浪荷载作用下孔隙海床与隧道的动力响应具有重要的工程意义。本文基于Biot的动力固结理论和弹性动力学理论建立波浪荷载作用下孔隙海床与海底隧道的动力分析模型,并同时考虑海底隧道与海床之间的接触效应、边界效应等对海底隧道内力的影响。最后通过变换海床的变形模量、渗透系数和海底隧道的半径、埋深等,观察其对海床土孔隙水压力和海底隧道内力的影响,为海底隧道的设计提供依据。     

离散元微观参数对砂土宏观参数的影响

采用离散元商业软件PFC2D对密砂和松砂试样共进行了66组双轴压缩试验,试验中改变颗粒接触刚度和粒间摩擦系数以探究离散元微观参数对试样宏观参数(弹性模量和内摩擦角)的影响,其中颗粒法向刚度变化范围为1.5×108～1.5×109N.m-1,粒间摩擦系数变化范围为0.1～0.7 N.m-1。结果表明:颗粒接触刚度对弹性模量有一定程度影响且对密样影响程度大于松样,而对内摩擦角基本无影响;粒间摩擦系数对试样弹性模量有明显影响且对松样的影响程度更大,对密样和松样的内摩擦角都有非常显著的影响。     

Contact angles in CO2-water-coal systems at elevated pressures

Injection of carbon dioxide into coal seams is considered to be a potential method for its sequestration away from the atmosphere. However, water present in coals may retard injection: especially if carbon dioxide does not wet the coal as well as water. Thus contact angles in the coal-water-CO₂ system were measured using CO₂ bubbles in water/coal systems at 40 °C and pressures up to 15 MPa using five bituminous coals. At low pressures, in this CO₂/water/coal system, receding contact angles for the coals ranged between 80° to 100°; except for one coal that had both high ash yield and low rank, with a contact angle of 115°, indicating that it was hydrophilic. With increasing pressure, the receding contact angles for the different coals decreased, indicating that they became more CO₂-wetting. The relationship between contact angle and pressure was approximately linear. For low ash or high rank coals, at high pressure the contact angle was reduced to 30-50°, indicating the coals became strongly CO₂-wetting; that is CO₂ fluids will spontaneously penetrate these wet coals. In the case of the coal that was both high ash and hydrophilic, the contact angle did not drop to 90° even at the highest pressures used. These results suggest that CO₂ will not be efficiently adsorbed by all wet coals equally well, even at high pressure. It was found that at high pressures (> 2 MPa) the rate of penetration of carbon dioxide into the coals increased rapidly with decreasing contact angle, independently of pressure. Injecting CO₂ into wet coals that have both low rank and high ash will not trap CO₂ as well as injecting it into high rank or low ash coals.     

普朗铜矿外围找矿方向

普朗岩体外接触带,与热液活动密切相关,受构造裂隙控制,大脉状产出,可寻找大脉型矿体。而北部向深部寻找与斑岩有关的矿体;西南部则可寻找角岩化带矿体。     

青海格尔木四角羊沟铅锌矿成因分析

矿床受上石炭统四角羊沟组(C3s)碳酸盐岩与印支期花岗闪长岩体(γδ1b5)的接触带控制,矽卡岩化带中的褐铁矿化(“铁帽”)是最直接的找矿标志.     

易门赵普新沟白钨矿矿床地质及控制因素

新沟白钨矿属典型的接触交代(矽卡岩)变质矿床。晋宁晚期的岩浆活动强烈,黑云二长花岗岩是矿区主要成矿岩体。钨矿体赋存在花岗岩体两侧与昆阳群大龙口组灰岩接触带矽卡岩中,地层、岩石、构造对矽卡岩及矿体都有控制作用。     

云南富宁地区铜镍矿成矿地质条件分析

铜镍是富宁地区主要矿种。成矿母岩为"安定型"基性岩。岩体具有明显的分异现象,自边缘至中心可分成致密状辉绿岩相、中细粒橄榄辉长苏长岩相、中粒辉长苏长岩相、中粒闪长岩相四个相带。铜镍矿主要产于中细粒橄榄辉长苏长岩相中,其次产于中粒辉长苏长岩相中。对富宁地区铜镍矿成矿地质条件进行分析。