声子在硅酸盐熔体缔合反应的作用

本文采用量子统计方法，得到了声子熵的计算公式和初步结果，同时还提出在硅酸盐体两种阴离子结构团的缔合反应中，声学支声子所提供的声子熵起了重要作用。     

硅酸盐熔体结构及水—熔体反应机理

本文对铝硅酸盐熔体结构这一领域的研究成果从以下三个方面作了总结：（１）熔体结构及其物理性质；（２）水－熔体反应机理；（３）熔体结构与压力的关系。熔体结构的变化是熔体粘度、密度、热膨胀性变化乃至粘流发生的根本原因，水与熔体的反应促使熔体粘度降低，不同的水溶解模式的建立是熔体结构研究深入的标志；压力对熔体结构的影响与温度和挥发份对它的影响大致相反，压力的增高使熔体结构产生加密效应，而温度的升高和挥发份     

沸石基质中CdS团簇的Raman光谱及量子尺寸效应

采用具有不同孔隙尺寸的沸石为基质约束CdS团簇的大小.通过测定Raman光谱观察到随着CdS团簇尺寸减小,Raman光谱中LO声子振动频率略向低频方向移动.利用二级LO声子的振动强度与一级LO声子的振动强度之比(2LO/LO),研究团簇电-声子耦合强弱的结果表明,随着团簇尺寸减小,电-声子耦合增强.     

水在岩浆熔体中的溶解机理—水与硅酸盐熔体反应

本文将有关水－熔体反应研究领域内的最新果归纳为以下几个方面：（１）硅酸盐熔体中水至少以三种方式存在：分子水，羟基和质子，它们的相对丰度是熔体组成，溶解水含量，温度，压力等多种因素的函数；（２）水的溶解使熔体粘度降低，但这并不一定要求Ｓｉ－Ｏ－Ｓｉ键的破坏，质子对Ｎａ＾＋，Ｋ＾＋的置换也产生同样效果；（３）相对于温度和压力而言，熔体的组成对水溶解度的影响程度更高，水的溶解度随富Ｎａ和Ｌｉ组分含量的增     

石英纳米微粒结构及其在地球节律方面的意义

石英纳米微粒结构及其在地球节律方面的意义张汉凯陈敬中（中国地质大学，武汉，４３００７４）人们对矿物的认识，往往从宏观矿物颗粒（ｍｍ，μｍ）及有关特性进行研究，随着高新测试分析技术的发展，矿物中原子、离子、原子（离子）团、分子、晶胞等规则排列情况的研究...     

MO—SiO2二元体系的熔体结构

本文讨论了MO-SiO_2二元熔体的结构与熔体热力学性质的相互关系。在低x_(sio_2)(X_(sio_2)<0.5)的这类熔体中,SiO_4~(4-)、Si_2O_7~(6-)、Si_3O_(10)~(8-)……及链状聚合物是熔体中的主要阴离子。聚合作用是决定熔体结构的主要机制。高x_(sio_2)(x_(sio_2)≥0.5)的二元熔体中出现环状及三维架状的阴离子聚合物。熔体不混溶性是这类熔体的普遍特征。在聚合模型的基础上,本文讨论了x_(sio_2)>0.5的二元熔体中的桥氧、非桥氧及自由氧离子在熔体中的分配及其与x_(sio_2)的关系。在动力学过程基础上推导出在熔体中服从Poission分布。最后对聚合反应平衡常数与聚合物链长及x_(sio_2)的关系进行了讨论。     

盐水溶液中常见阴离子团的激光拉曼光谱定量分析研究

应用RenishawinVia激光拉曼光谱仪分析研究了人工配制的钠盐溶液中CO3 2-、SO4 2-、HSO4-、HCO3-和NO3-等阴离子团及水包络峰的拉曼谱图特征,建立了拉曼光谱参数（强度面积积分）与溶液中阴离子团浓度的定量关系,提出了利用拉曼谱峰强度面积分法定量分析流体包裹体中CO3 2-、SO4 2-、HSO4-、HCO3-和NO3-等常见阴离子团浓度的方法。对HSO。一和HCO。一这样易电离的酸式阴离子团采用了净目标酸式阴离子团浓度拟合工作曲线。讨论了强度面积积分法定量分析的优越性和激光拉曼探针定量分析Cl-的难点及前景。     

核磁共振（NMR）波谱技术对熔体结构研究的贡献

核磁共振（ＮＭＲ）波谱技术的应用极大地促进了对熔体结构的研究，获得了巨大的成就，主要表现在以下几个方面：成网离子在熔体结构中的分布特征；桥氧和非桥氧的有序－无序特征以及非桥氧环境的变化与熔体结构的关系；变网离子在熔体中的结构意义及地位；键角与键长的分布特征；温度对非桥氧环境的制约关系等。ＮＭＲ技术的发展使对熔体结构有序化机制的研究终于成为可能。     

长英质岩浆中液态不混溶与成矿作用关系的实验研究

本文的实验研究表明：１２５０℃（１０５Ｐａ）条件下呈均一状态的花岗岩－ＫＢＦ４－Ｎａ２ＭｏＯ４体系，在１０００℃条件下发生液态不混溶形成三种熔体：相对偏酸性的液滴、相对偏基性的熔体和成矿熔体。成矿熔体中富含ＣａＯ、ＭｇＯ和ＭｏＯ２组分。红外光谱研究表明：硅酸盐熔体结构以［ＳｉＯ４］基团为主，而成矿熔体结构中存在Ｃａ—Ｆ、Ｃａ—Ｏ—Ｍｏ、Ｈ—Ｏ—Ｈ以及Ｘ─ＯＨ（Ｘ＝阳离子）基团，说明Ｈ２Ｏ和Ｆ富集在成矿熔体中。液态不混溶作用产生的三种不混溶熔体的结构差异明显，主要表现在结构单元中桥氧数目的变化，相对偏酸性的Ａ类小球体的结构单元中桥氧数最高，基底玻璃熔体中桥氧数则相对较少，而成矿熔体中不存在桥氧。本实验研究结果表明长英质岩浆中的液态不混溶可直接导致成矿熔体的形成。这意味着长英质岩浆中的液态不混溶可直接导致斑岩矿床的形成。     

有关硅酸盐熔体结构的一些基本问题

硅酸盐熔体中的（ＳｉＯ４）四面体借助于共同氧连接形成结构基团，使产生这种基团的作用称为聚合作用，聚合作用程度的差异是硅酸盐熔体结构多样性的主要原因，聚合作用随温度降低而增强。熔体结构在局部与其相应的晶体结构很相似，但在整体上，不象晶体那样，其原子在三维空间内连续有规则的排列且只含一种结构简单，而是多种结构单元可以共同存在于同一熔体中，且其位置和排列方式随原子不规则的热运动而不断地改变，在一定的温度     

Ab initio studies of structural instabilities in magnesium silicate perovskite

Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We show that the structure of the stable phase is well described by freezing a small number of phonons into the cubic phase. We use the frequencies of these modes to estimate transition temperatures for cubic → tetragonal and tetragonal → orthorhombic phase transitions. Unstable modes are investigated further to find that the coupling with the strain suggests that phonons give a better representation than rigid unit modes. The phonons of an intermediate tetragonal phase were found to be stable except for two rotational modes. The eigenvectors of the most unstable mode of each of the cubic and tetragonal phases account for all the positional parameters of the orthorhombic phase. The phase boundary for the orthorhombic-tetragonal transition intersects possible mantle geotherms, suggesting that the tetragonal phase may be present in the lower mantle.     

河流调整中的熵、熵产生和能耗率的变化

河流是一个真正的开放系统,而不是孤立系统或封闭系统。运用经典热力学和非平衡态热力学基本原理,分析研究了河流调整中的熵、熵产生和能耗率的变化。指出:熵和熵产生是两个不同的概念;最小熵产生原理等价于最小能耗率原理;冲积河流在调整过程中遵循最小熵产生原理或最小能耗率原理,而不是最大熵原理。     

Processes of the development of the molecular world at early stages of its formation: Evidence from the investigation of the behavior of the vibrational entropy of molecules

We analyzed the possibility of explaining empirical relations in the evolution of the molecular world on the basis of fundamental physical laws and theories of the behavior of the entropy of a system. Quantitative expressions were evaluated describing the entropy of internal motion of atoms in a molecular ensemble (vibrational entropy), which is a term of total entropy with a clear physical meaning. It was shown that vibrational entropy is controlled primarily by the structure of the compound rather than the number and identity of atoms in the molecule. During the early stages of evolution, the appearance of acyclic structures is more advantageous than that of cyclic structures. An increase in the complexity of the molecular world inevitably leads to the appearance of molecules with a complex skeleton formed mainly by bonds of the same elasticity as C–C. The necessity of helical structures, whose spatial elasticity is provided by hydrogen bonds, was explained.     

Modeling Dark-Matter Halos. Verification of the Entropy Approach to the Cusp Problem

The entropy approach to the problem of the formation of a dark-matter halo is analyzed and verified. The model described predicts that the density profile of the halo is determined by the sum of the initial entropy associated with fluctuations of the matter density in the early Universe and the entropy generated in the course of the formation of the halo. The model also predicts the formation of halos without cusps in most galaxies with high initial entropy. Special numerical models are used to measure the initial entropy of the halo, which proves to be an order of magnitude lower than the values calculated using the linear theory, suggesting that most galactic-mass halos should possess cusps.

     

岩石变形破坏的熵突变过程与破坏判据

在岩石的变形破坏过程中,当进入不稳定的破裂发展阶段之后,系统不断调整结构抵抗外力的扰动,裂纹向局域集中的有序方向发展,应变能不断耗散,并以应变能的耗散为媒介,使系统与外扰动所追加的负熵流产生能量流通,也使系统熵值和系统的维数逐次降低,这一阶段岩石系统远离平衡态,岩石的破坏是系统熵的突变过程。基于这一认识,并在验证应变能分布与结构块度分布模式的一致性的基础上,推导出包含了结构因素和能量分布的熵表达式;对熵表达式进行平衡分析获得局部突变的分岔集,得到了岩石局部破坏的熵折迭突变破坏准则;同时,探讨了熵表达式所表征的结构有序度的尖点突变性,解出岩石系统的分岔集,这个分岔集就是岩石系统熵突变的整体破坏准则。     

Computer simulations of the Al-Si disorder in synthetic cordierites: Configuraltional entropy constrained by 29Si NMR data

The published ²⁹Si NMR data on synthetic Mg-cordierites have been used to estimate the changes in configurational Al-Si entropy of the samples due to metastable disorder. The results show that with the increase of the time of annealing in the range of 2 min-2000 h at 1185 °C the entropy of disorder in cordierite decreases from 17.1 to 6.4 J/mol K, while at 1400 °C in the range of 2 min–88 h the entropy changes from 15.4 to 8.8 J/mol K. The decrease in entropy is followed by the appearance and increase of long-range ordering which is reflected in changes of T₁ and T₂ site occupancies, decrease in the number of Si-O-Si and Al-O-Al groupings around O1 oxygens and in a decrease in the number of Al-O-Si-O-Al contacts among hexagonal 6T₂-rings. The derived values of entropy effects together with published calorimetric data suggest that the enthalpy of metastable disordering strongly depends on the temperature of annealing.     

Heat Dissipation and Entropy Variation of the Earth System

The Earth system is characterized by the contradiction between increasing disorderness of the nature and increasing orderness of life evolution. The second law of thermodynamics shows that the irreversible process of heat dissipation of the Earth takes place naturally in only one direction, while paleontology shows that life on the Earth proceeds toward a state of increasing order. Why the life could be flourishing on the Earth in some periods or rapid extinction in some other times while the…     

Phase transition(s) in titanite CaTiSiO5: An infrared spectroscopic,dielectric response and heat capacity study

The structural phase transition in titanite near 500 K (averaged symmetries A2/aP2 ₁/a) and a second anomaly around 900 K have been studied using infrared spectroscopy on single crystals aqnd powder samples, measurements of the dielectric properties and the specific heat. The same synthetic single crystal was used in all experiments.The phase transition near 500 K is associated with a break in the temperature evolution of phonon frequencies and absorption intensities. Some phonon signals decrease rapidly under further heating and their extrapolated intensities disappear at ca. 850 K. The most dominant temperature effect relates to Ti-O phonons with amplitudes along the crystallographic a axis. These phonons show large LO-To splitting and continue to soften under heating even at temperatures above the transitions point (ca. 500 K).     

局部结构熵算法在地震数据不连续性检测中的应用

自从相干地震数据体概念被提出以来,许多学者提出了不同的基于相干性检测地质结构不连续性的算法。例如,基于特征结构的相干算法,局部结构熵算法以及第二与第一特征值比值算法等。本文基于小波变换具有多尺度多分辨率分析的优点,提出了在特定的小波变换分频瞬时属性上,利用局部结构熵算法来检测地震数据的局部不连续性。实际地震资料检测结果表明,基于分频瞬时相位的局部结构熵算法更能有效地检测到地震数据的细微变化,对于油气藏的精细刻画有重要意义。