罗-辛假相当位温的精确计算

综合分析罗斯贝、辛普森、拉欣和桑德斯等关于空气的干绝热和湿绝热过程的研究,从定义出发,严格推出罗-辛假相当位温（θ_ses）的精确计算公式,包含罗斯贝假相当位温（θ_se）与辛普森假相当位温（θ_ss）,编制出5种假相当位温变量表,对比分析了文献[12]及其计算结果与本文相应结果的差异,并分析指出差异的原因。      

辽河曙光油田蒸气吞吐开采过程中水岩作用的研究

稠油蒸气吞吐开采过程中，注入储层的高温水蒸气与储层岩石发生了强烈的水岩作用，使注入水的化学成分产生了显著的变化，根据这种变化，结合水岩作用室内模拟实验的研究成果，在确定水岩作用方式的基础上，使用元素质量守衡计算方法对辽河曙光油田的水岩作用量进行了计算，结果表明，注入水在储层运动过程中，溶解了大量的石英和高岭石，同时沉淀出大量的钠蒙脱石，该结果很好地吻合了室内实验成果。     

Ab initio prediction of 29Si-NMR chemical shifts

The ability of several ab initio models to predict experimental ²⁹Si-NMR chemical shift is examined. The shielding values of trimethylsilyl chloride (A), t-butyldimethylsilyl chloride (B) and allytrimethylsilane (C) are calculated by GIAO, CSGT and IGAIM methods, using HF/6–31G^*, B3LYP/6-31G^*, HF/6–311+G^**, B3LYP/6–311+G^** and MPW1PW91/6–311+G^** models respectively. The ²⁹Si chemical shifts calculated by GIAO method using HF/6–311+G^** model are highly in agreement with those obtained experimentally. All of the models above reproduce the trends of chemical shifts in all cases studied, suggesting that the models are of practical value.     

极不充分采动条件下地表下沉规律及计算方法研究

随着煤矿开采的不断加深,地表呆动程度(开采宽度D与开采深度H之比DIH)不断降低,并逐渐趋向于极不充分采动,同样长度的工作面对地表的影响程度极不同于浅部开采。因此,需要重新认识深部开采时的地表下沉规律。极不充分采动条件下地表下沉规律具有特殊性。经过对国内外大量观测资料的综合分析,发现当开采宽度小于地表下沉起动距时(极不充分采动),地表的下沉或地表下沉率(q′／q)为零。当开采宽度达到地表移动起动距时,地表下沉缓慢增长;达到临界采动距时,地表下沉急剧增大。地表下沉率(q′／q)与开采宽、深比D／H之间为负指数函数关系。在极不充分采动条件下进行地表下沉预计时必须对概率积分法的下沉系数进行修正。算例证明了本文给出计算方法的可行性。但这种修正方法如何与概率积分法相统一仍需进一步研究。     

High-pressure isosymmetrical phase transition in calaverite

Using density functional theory, we perform ab initio calculations of the behaviour of calaverite, AuTe₂, at high pressures. Calaverite has a distorted CdI₂ structure, that presents a pronounced two-dimensional character and a rather anisotropic response to pressure. Increasing the pressure, we predict an isosymmetrical phase transition between 55 and 60 GPa, that is accompanied by an important distortion of the structure, observed in all its geometrical parameters, especially the c lattice parameter. Relaxing the pressure, the reverse phase transition is observed between 30 and 25 GPa.     

Ab-initio calculations of the proton location in topaz-OH,Al<Subscript>2</Subscript>SiO<Subscript>4</Subscript>(OH)<Subscript>2</Subscript>

The position of hydrogen in the structure of topaz-OH was determined by means of ab-initio quantum-mechanic calculations. Static lattice energy calculations predict the existence of four non-equivalent positions of protons, which are characterized by O4–H1... O1, O4–H2... O2, O4–H3... O3 and O4–H4... O4 hydrogen bonds. The distribution of the protons between positions of local equilibrium is controlled by the proton–proton avoidance rule and the strength of the hydrogen bonds. The most favourable configuration of hydrogen atoms is achieved for adjacent protons, which form O4–H3... O3 and O4–H4... O4 hydrogen bonds, respectively. The thermal excitation of atoms at a temperature of 55 K is large enough for the hydrogen atoms occasionally to change their positions to form O4–H1... O1 and O4–H2... O2 bonds. At ambient pressures and higher temperatures the protons are in a dynamic exchange between the allowed positions of local minima. As a consequence, for nearly room-temperature conditions, the dynamic change between different structural configurations leads to the violation of all possible symmetry elements and with that to space group #E5/E5#1. The flipping of the protons between different sites is achieved by simple rotation of the OH-dipole and does not produce any significant distortion of the framework of topaz, whose symmetry remains that of the space group Pbnm. Therefore, no reduction of symmetry has been observed in former X-ray studies on topaz-OH. Calculated IR absorption spectra of topaz-OH were found to be in good agreement with measured spectra. According to the calculations, the two favourable configurations of protons might correspond to the measured peak splitting within the OH-stretching range. An experimentally observed low-frequency band at 3520 cm^–1 was assigned to the OH-stretching of the O4–H3... O3 bond, while the band at 3600 cm^–1 was attributed to OH-stretching of the O4–H4... O4 hydrogen bond. The broad peak in FAR-IR frequency range at 100–150 cm^–1 is attributed to the stretching of H3... O3 and H4... O4 contacts. The rate of proton exchange at 670 K among different sites was estimated by ab-inito molecular dynamic simulations. The calculations predict that flipping of adjacent protons between O4–H3... O3 and O4–H4... O4 bonds at 670 K occur at a rate of about 1.96 THz.     

高分辨率遥感影像通用定位模型探讨

由于通用传感器模型与具体的传感器无关,因而更能适应传感器成像方式多样化的发展要求,所以通用传感器模型的研究已成为当前摄影测量与遥感领域的一个重要研究方向。在对包括多项式模型、直接线性变换模型和有理函数模型在内的通用传感器模型的定义,参数解算和模型定位进行系统归纳的基础上,对基于通用传感器模型的高分辨率遥感影像的立体像对定位方法进行了理论和实验研究,并对实验结果进行了比较和分析。     

偏硼酸锂溶液物种分布和物化性质

测量了不同浓度LiBO2溶液分别在298.15和323.15 K的密度、电导和pH,通过测得的pH和硼酸根离子化学平衡常数计算得到溶液中硼酸根离子的物种分布。根据获得的物种分布结果,推测溶液中各硼酸根离子之间的相互转化过程,并分别用偏摩尔体积公式和Onsager方程对溶液偏摩尔体积及摩尔电导率进行计算并拟合。对计算得到偏摩尔体积值和极限摩尔电导率值与文献报道的数据进行对比,计算结果与文献报道值吻合较好。     

安徽省池州市2001～2010年可持续发展动态测度与分析

安徽池州市是国家首个生态经济示范区,近十年来,城镇化、工业化水平的快速提升加剧了其发展的风险性和不稳定性,可持续发展面临较大挑战。基于生态足迹模型,对池州市2001～2010年生态足迹供给与需求进行了时间序列测度与分析,利用灰色GM(1,1)模型对2015年、2020年人均生态足迹进行了预测。结果表明:池州市人均生态足迹由2001年的1.2458hm²/人上升至2010年的2.2483hm²/人,年平均增长11.14%,人均生态赤字由0.8445hm²/人扩大至2010年的1.8266hm²/人;居民消费水平、能源消费量与人均生态足迹相关系数分别为0.844、0.945,为生态足迹驱动因素;研究时段内,能源生态足迹年均增长速度为83.75%,明显快于生物资源生态足迹增长速度;万元GDP生态足迹由2001年的2.98hm²/万元下降至2010年的1.20hm²/万元。预测2015年人均生态足迹为3.2336hm²/人,生态赤字将增至2.7926hm²/人;2020年人均生态足迹为4.4896hm²/人,生态赤字将扩大到4.0308hm²/人。针对池州生态不安全的现状,从减少能源消费、改变消费方式、提高农作物单产等方面提出了减少生态足迹的政策建议。     

基于广播星历和神经网络的GPS卫星坐标计算方法

通过在开普勒轨道模型中加入神经网络算法,得到一种全新的卫星坐标计算的混合模型:基于广播星历和神经网络混合模型,从而提高了利用广播星历计算卫星坐标的精度。计算结果表明:混合模型较传统的开普勒轨道模型在X、Y、Z3个方向上卫星坐标计算的精度提高了约10%。