Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

In the second article of the series, we present the Gibbs2 code, a Fortran90 reimplementation of the original Gibbs program [Comput. Phys. Commun. 158 (2004) 57] for the calculation of pressure–temperature dependent thermodynamic properties of solids under the quasiharmonic approximation. We have taken advantage of the detailed analysis carried out in the first paper to implement robust fitting techniques. In addition, new models to introduce temperature effects have been incorporated, from the simple Debye model contained in the original article to a full quasiharmonic model that requires the phonon density of states at each calculated volume. Other interesting novel features include the empirical energy corrections, that rectify systematic errors in the calculation of equilibrium volumes caused by the choice of the exchange-correlation functional, the electronic contributions to the free energy and the automatic computation of phase diagrams. Full documentation in the form of a user?s guide and a complete set of tests and sample data are provided along with the source code.

Program summary

Program title:Gibbs2Catalogue identifier: AEJI_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJI_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: GNU General Public License, v3No. of lines in distributed program, including test data, etc.: 936 087No. of bytes in distributed program, including test data, etc.: 8 596 671Distribution format: tar.gzProgramming language: Fortran90Computer: Any running Unix/LinuxOperating system: Unix, GNU/LinuxClassification: 7.8External routines: Part of the minpack, pppack and slatec libraries (downloaded from www.netlib.org) are distributed along with the program.Nature of problem: Given the static E(V) curve, and possibly vibrational information such as the phonon density of states, calculate the equilibrium volume and thermodynamic properties of a solid at arbitrary temperatures and pressures in the framework of the quasiharmonic approximation.Additional comments: A detailed analysis concerning the fitting of equations of state has been carried out in the first part of this article, and implemented in the code presented here.Running time: The tests provided only take a few seconds to run.     

基于遥感的北京城区水体悬浮物浓度监测

利用2011年6月8日同步获取的地面实测数据与TM遥感影像,以北京城区重点水体为研究对象,探讨利用卫星遥感数据定量反演夏季城市湖泊悬浮物浓度的可行性与方法。在对遥感影像进行大气校正的基础上,通过相关性分析选择最佳反演波段,并利用经验方法建立基于TM多光谱影像的定量反演模型;通过2008—2009年4景TM影像及人工准同步测量的地面数据,对模型的精度及适用性进行分析。结果表明,模型在春季具有较好的适用性,相对误差为25.06％,接近太湖等大江大湖先进反演模型的精度。     

低渗透中等偏强水敏油层储层保护技术的研究——以辽河油田强1块为例

强1块本身储层物性差,属于低孔、低一特低渗储层,粘土含量高,水敏表现为中等偏强。对于这种低渗区块进行注水开发时,储层的保护措施尤其关键。针对上述特点,确定各种工作液注入时相关临界值参数,同时开展防膨剂优选和注入水质的研究,采用离心法和X衍射法筛选了12种防膨剂的防膨效果,并进一步优化防膨剂的注入方式和注入浓度。结果表明,6#防膨剂效果好,现场可以先期采用注入质量分数为1％段塞,之后采用防膨剂质量分数为0．5％连续注入;从而实现该块自实施注水以来,注水压力稳定,且达到日配注量的要求,成功实施注水开发。     

Non-Local Theory Solution for an Anti-Plane Shear Permeable Crack in Functionally Graded Piezoelectric Materials

In this paper, the non-local theory solution of a Griffith crack in functionally graded piezoelectric materials under the anti-plane shear loading is obtained for the permeable electric boundary conditions, in which the material properties vary exponentially with coordinate parallel to the crack. The present problem can be solved by using the Fourier transform and the technique of dual integral equation, in which the unknown variable is the jump of displacement across the crack surfaces, not the dislocation density function. To solve the dual integral equations, the jump of the displacement across the crack surfaces is directly expanded in a series of Jacobi polynomials. From the solution of the present paper, it is found that no stress and electric displacement singularities are present near the crack tips. The stress fields are finite near the crack tips, thus allows us to use the maximum stress as a fracture criterion. The finite stresses and the electric displacements at the crack tips depend on the crack length, the functionally graded parameter and the lattice parameter of the materials, respectively. On the other hand, the angular variations of the strain energy density function are examined to associate their stationary value with locations of possible fracture initiation.     

Performance limits of electron holography

Transmission electron microscopy is wave optics. The object exit wave contains the full object information. However, in the usual intensity images, recorded either in real space or in Fourier space, the phases are missing. In many applications at medium and at high resolution, electron holography has shown its unique ability of solving the “missing phase problem” and utilizing the recovered phase for complete interpretation of the object structure. The question is “What are the performance limits?” with respect to field of view, lateral resolution and signal resolution. In this article, the performance limits are derived and discussed.     

Sensitivity and uncertainty analyses for ignition of fiber‐reinforced polymer panels

The ignition characteristics of combustible solids are affected by many factors such as material properties, external heating source, and surrounding environmental conditions. In practice, these factors can vary significantly from one application to another. Thus, it is important to evaluate the sensitivity and uncertainty aspects of the effect of these factors on ignition. This study attempts to achieve this goal through sensitivity and uncertainty analyses on the piloted ignition of fiber‐reinforced polymer (FRP) composite panels. A Monte Carlo simulation using the Latin hypercube sampling method was employed to conduct sensitivity and uncertainty analyses. An integral model combining a general thermal thickness model with a heating rate‐related ignition temperature criterion was used as the ignition prediction model. Time‐to‐ignition was evaluated as the output parameter against the variations of input parameters such as material properties, external heating source, and surrounding environmental conditions. In addition, to identifying important sensitivity factors and uncertainty ranges of piloted ignition, a critical thermal thickness was found for the composite panels. These findings can serve as guides for the fire safety design of FRP composite materials for various applications. Copyright © 2015 John Wiley & Sons, Ltd.     

Improving the properties of water-borne pressure sensitive adhesives by using non-migratory surfactants

The adhesive performance of high solids content water-borne acrylic pressure sensitive adhesives synthesized using polymerizable surfactants (Latemul^®PD-104 and Sipomer^®Pam-200) or a polymerizable stabilizer (Sipomer^®Cops-1) has been studied. The use of a high pH during the polymerization process has a deleterious effect on the final adhesive properties because gel polymer is not formed. Interestingly, at low pH it is found that the surfactant concentration used during the polymerization process has also an effect on the polymer microstructure; the higher the surfactant concentration, the higher the final gel content of the latex. When polymerizable surfactants or a stabilizer are used the peel strength of the final films is considerably improved due to the surfactant incorporation into the polymer backbone and hence reduced surfactant migration to the air-film interface. Work of adhesion and shear adhesion failure temperature (SAFT) are not noticeably affected by surfactant migration but their performance is affected by the surfactant employed.     

Some micromechanical models of elastoplastic behaviors of porous geomaterials

Some micromechanics-based constitutive models are presented in this study for porous geomaterials. These micro-macro mechanical models focus on the effect of porosity and the inclusions on the macroscopic elastoplastic behaviors of porous materials. In order to consider the effect of pores and the compressibility of the matrix, some macroscopic criteria are presented firstly for ductile porous medium having one population of pores with different types of matrix (von Mises, Green type, Mises–Schleicher and Drucker–Prager). Based on different homogenization techniques, these models are extended to the double porous materials with two populations of pores at different scales and a Drucker–Prager solid phase at the microscale. Based on these macroscopic criteria, complete constitutive models are formulated and implemented to describe the overall responses of typical porous geomaterials (sandstone, porous chalk and argillite). Comparisons between the numerical predictions and experimental data with different confining pressures or different mineralogical composites show the capabilities of these micromechanics-based models, which take into account the effects of microstructure on the macroscopic behavior and significantly improve the phenomenological ones.