绵阳工业园区土地集约利用度评价与潜力测算

依据《开发区土地集约利用评价规程(2014年)》,选取8个与工业园区土地集约利用潜力相关的评价指标,构建"产城融合型"工业园区土地集约利用评价指标体系,包括土地利用状况、用地效益和管理绩效3个方面,运用特尔斐法和目标值等方法确定指标权重,对工业园区土地集约利用情况进行评价,并对土地利用潜力进行测算。结论显示:该工业园区土地集约度分值为88.40,土地集约利用扩展潜力、结构潜力、强度潜力分别为:449.24hm2、266.99hm2、120hm2,表明开发区土地集约利用情况较好,土地集约利用潜力仍有较大空间。     

即热式热水器底部加强板阴极保护系统电场数值模拟

【目的】为给即热式热水器的底部加强板添加外加电流阴极保护系统,并获得均匀的电场分布。【方法】利用有限元法对两种型号即热式热水器底部加强板,在不同辅助阳极排布方式下的阴极保护电场进行数值模拟。【结果】在与钢条垂直方向,当辅助阳极位于热水器内胆高度的4/9处时,底板电位开始达到均匀分布。在与钢条平行方向,当阳极在热水器内胆长度的11/18到13/18的范围内,底板左右两端电位分布较均匀。随着辅助阳极数量的增加,底板表面的电位分布更为均匀,但对底板的电位数值变负未有太大的影响。将求解的平面空间分层并折算成直线,以辅助阳极所在的位置为中心,阳极两边均出现电位自衰减现象。【结论】采用2个辅助阳极较为经济。阳极的最佳位置区间为一个顶点坐标固定的长方形域。可根据衰减曲线,通过调节辅助阳极的电位,使离阳极最远的两个末端的电位达到保护要求。     

“Fe（OH）3溶胶的制备及电泳”实验的探讨

探讨溶胶浓度、溶胶电导率、非电解质脲素加入量对Fe(OH)3溶胶ζ电位的影响,为"Fe(OH)3溶胶制备及电泳"实验提供参考。     

渤海湾盆地青东凹陷古近纪烃源岩评价

为了在青东凹陷古近纪找到油藏富集的有利区域,指导生产开发,对控制油藏分布和形成起关键性因素的烃源岩进行了综合评价。受郯庐断裂体系影响,构造复杂,沉积物源来自凹陷四周,沉积类型多。在对区域地质构造、地层发育特征、沉积相类型等进行分析的基础上,综合测井、地震以及地球化学资料,采用综合研究的手段对渤海湾盆地青东凹陷沙三、沙四段烃源岩厚度、有机质丰度、有机质类型、有机质成熟度进行了评价。结果表明:沙三下亚段和沙四上亚段暗色泥岩十分发育,在凹陷中部厚度较大,向凹陷四周暗色泥岩厚度逐渐变小;沙四上亚段有机质的丰度、成熟度都比沙三下亚段好,评级在好—优质;沙三下亚段和沙四上亚段干酪根类型以Ⅰ、Ⅱ_1型为主,含少量Ⅱ_2、Ⅲ型干酪根;沙三下亚段和沙四上亚段烃源岩都具有较强的生烃能力。     

Prediction of cathodic E1/21 and E1/22 values for viologen-containing conjugated unimers and dimers from calculated pKb values of the aromatic substituents

A library of 18 conjugated, rod-like compounds with either one or two viologen residues were synthesized and characterized electrochemically. Containing up to 8 aromatic/heterocyclic rings in conjugation, the members of the library differ in the substitution pattern of electron-withdrawing or -donating groups on the aromatic substituents of the viologen units. The first and second half-wave potentials of each member were found to be linearly correlated with the calculated pK_b values of the aromatic end-groups. This relationship will enable the half-wave potentials of related, novel, substituted viologen species to be predicted using a simple, empirical formula.     

About the compatibility between ansatzes and constraints for a local formulation of orbital‐free density functional theory

Functional properties that are exact for the Hohenberg–Kohn functional may turn into mutually exclusive constraints at a given level of ansatz. This is exemplarily shown for the local density approximation. Nevertheless, it is possible to reach exactly the Kohn–Sham data from an orbital‐free density functional framework based on simple one‐point functionals by starting from the Levy–Perdew–Sahni formulation. The energy value is obtained from the density‐potential pair, and therefore does not refer to the functional dependence of the potential expression. Consequently, the potential expression can be obtained from any suitable model and is not required to follow proper scaling behavior.     

The exact Fermi potential yielding the Hartree–Fock electron density from orbital‐free density functional theory

The exact expression for the Fermi potential yielding the Hartree–Fock electron density within an orbital‐free density functional formalism is derived. The Fermi potential, which is defined as that part of the potential that depends on the particles’ nature, is in this context given as the sum of the Pauli potential and the exchange potential. The exact exchange potential for an orbital‐free density functional formalism is shown to be the Slater potential.     

Global X2A′ potential energy surface of Li2H and quantum dynamics of H + Li2 (X1Σg+) → Li + LiH (X1Σ+) reaction

A global potential energy surface (PES) for the electronic ground state of Li₂H system is constructed over a large configuration space. About 30 000 ab initio energy points have been calculated by MRCI‐F12 method with aug‐cc‐pVTZ basis set. The neural network method is applied to fit the PES and the root mean square error of the current PES is only 1.296 meV. The reaction dynamics of the title reaction has been carried out by employing time‐dependent wave packet approach with second order split operator on the new PES. The reaction probability, integral cross section and thermal rate constant are obtained from the dynamics calculation. In most of the collision energy regions, the integral cross sections are in well agreement with the results reported by Gao et al. The rate constant calculated from the new PES increases in the temperature range of present investigation.     

Determination of surface ζ‐potential and isoelectric point of carbon surfaces using tracer particle suspensions

Carbon materials are widely used in a range of applications from biomaterials to sensing and electronics. Many of these applications rely on the ability to control carbon/water interfacial properties, in particular, surface charge density. This work reports a study of the electrokinetic properties of amorphous carbon thin films as a function of pH and surface chemistry. Surface ζ‐potential (SZP) and isoelectric point were determined using the tracer particle method. Initially, the use of sulfonated and amine‐terminated latex bead suspensions as tracer particles for the determination of SZP of reference polymer surfaces was validated. The tracer particle method was then applied to the determination of SZP and isoelectric point of macroscopic carbon surfaces with different surface chemistry. Highly graphitic and sp³‐rich hydrogenated carbon surfaces were found to display negative SZP, as expected for hydrophobic surfaces. The isoelectric point of the most highly graphitic surface was found to be pH_iso = 3.7. Surface oxidation of these films resulted in a decrease of SZP at all pH values and in a downshift of pH_iso to values lower than 1.5, consistently with the presence of surface acidic groups arising from oxidation. Results indicate that the specific choice of acid/base chemistry for the tracer particles does not significantly affect either SZP or pH_iso determinations. These results show that the tracer particle method in combination with widely available latex beads as tracers can be applied for the determination of carbon SZP as a function of pH. Copyright © 2017 John Wiley & Sons, Ltd.     

Anomerization reaction of bare and microhydrated d‐erythrose via explicitly correlated coupled cluster approach. Two water molecules are optimal

We present a comprehensive benchmark computational study which has explored a complete path of the anomerization reaction of bare d ‐erythrose involving a pair of the low‐energy α‐ and β‐furanose anomers, the former of which was observed spectroscopically (Cabezas et al., Chem. Commun. 2013, 49, 10826). We find that the ring opening of the α‐anomer yields the most stable open‐chain tautomer which step is followed by the rotational interconversion of the open‐chain rotamers and final ring closing to form the β‐anomer. Our results indicate the flatness of the reaction's potential energy surface (PES) corresponding to the rotational interconversion path and its sensitivity to the computational level. By using the explicitly correlated coupled cluster CCSD(T)‐F12/cc‐pVTZ‐F12 energies, we determine the free energy barrier for the α‐furanose ring‐opening (rate‐determining) step as 170.3 kJ/mol. The question of the number of water molecules (n ) needed for optimal stabilization of the erythrose anomerization reaction rate‐determining transition state is addressed by a systematic exploration of the PES of the ring opening in the α‐anomer‐(H₂O)_n and various β‐anomer‐(H₂O)_n (n = 1–3) clusters using density functional and CCSD(T)‐F12 computations. These computations suggest the lowest free energy barrier of the ring opening for doubly hydrated α‐anomer, achieved by a mechanism that involves water‐mediated multiple proton transfer coupled with the furanose C O bond breakage. Among the methods used, the G4 performed best against the CCSD(T)‐F12 reference at estimating the ring‐opening barrier heights for both the hydrated and bare erythrose conformers. Our results for the hydrated species are most relevant to an experimental study of the anomerization reaction of d ‐erythrose to be carried out in microsolvation environment. © 2016 Wiley Periodicals, Inc.