A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices

Many structure-property/activity studies use graph theoretical indices, which are based on the topological properties of a molecule viewed as a graph. Since topological indices can be derived directly from the molecular structure without any experimental effort, they provide a simple and straightforward method for property prediction. In this work the flash point of alkanes was modeled by a set of molecular connectivity indices （Х）, modified molecular connectivity indices （ ^mХ^v ） and valance molecular connectivity indices （ ^mХ^v ）, with ^mХ^v calculated using the hydrogen perturbation. A stepwise Multiple Linear Regression （MLR） method was used to select the best indices. The predicted flash points are in good agreement with the experimental data, with the average absolute deviation 4.3 K.

Impacts of Changes in Structure of Rural Land Property Rights on Agricultural Performance

In the reform process of the rural land property rights system,the incentive mechanism of the rural land property rights system has a crucial impact on the production activities of rural economic entities.Due to the different rights structures of the property rights system in different social and economic development stages,the land rights and interests enjoyed by rural economic subjects are different,and the degree of incentives for farmers is also different.This difference in incentives affects farmers investment in agricultural production factors,which in turn affects agricultural performance.This paper analyzes the incentive impacts of the structure of rural land property rights on the changes of farmers land rights and agricultural performance since the founding of the People s Republic of China,in order to further deepen the reform of the land system,protect the rights and interests of farmers,promote the modernization of agriculture and rural areas,and explore the realization form and operation mechanism of the rural collective land system in the new era.

Structure,electronic,and nonlinear optical properties of superalkaline M_(3)O(M=Li,Na)doped cyclo[18]carbon

Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.

STUDY ON THE MICROSTRUCTURE AND PROPERTY OF PET FIBER BY LASER RAMAN MICROSCOPE

In this paper, the microstructure change of one step-draw PET fiber has been studied byvarious methods, such as, Laser Raman Microscope, Wide-angle X-ray, Density-gradient andPolarizing Microscope. The computer has been used to resolve overlapped bands in the Ramanspectra. Then the band changes have been correlated with trans, gauche and stressed trans-conformations indicated by a conformational index. Based on these indices, the relationshipbetween the conformation change of glycol units in the fiber structure and the macromechanicalproperties of fiber is expounded.

Synthesis, Structure and Luminescent Property of a 2D Cd(Ⅱ) Coordination Polymer Based on Mixed-ligands of 1,3-Bis(imidazol)propane and Pyridine-3,5-dicarboxylic Acid

A new Cd（Ⅱ） coordination polymer, namely, [Cd（1,3-bip）（3,5-pdc）]n （1,3-bip = 1,3-bis（imidazol）propane and 3,5-pdc = pyridine-3,5-dicarboxylic acid） has been synthesized under hydrothermal conditions. Compound 1 was characterized by infrared spectrum, elemental analysis, powder X-ray diffraction （PXRD） and single-crystal X-ray diffraction analysis. It crystallizes in monoclinic, space group P21/c with a = 1.40178（7）, b = 1.72502（12）, c = 1.41635（6） ran, β = 92.653（4）°, V = 3.4212（3） nm3, Z = 4, C16HIsCdNsO4, Mr = 453.73, Dc = 1.762 g/cm3, F（000） = 1808,μ = 1.310 mm1, R = 0.0899 and wR = 0.1945. In compound 1, each 3,5-pdc ligand links three Cd（lI） ions and each Cd（Ⅱ） attaches to bip ligands to form a complicated 2D double-layer structure. In addition, the thermal stability and luminescent property of 1 have been studied in the solid state at room temperature.

Structure and Property of AgLaY Alloy

The structure of RE-Ag alloy was observed and analyzed using electron probe. The property changes of the alloy containing two rare earth elements AgLaY during cold forming and the high temperature softening-resistance during annealing were studied using Vickers hardness tester. The distribution and action of the rare earth elements in Ag-alloy were also analyzed. Experimental results show that AgLaY alloy has more remarkable work-hardening effect than AgLa and pure silver, and it also has better thermal-resistance. The effects of RE elements, La and Y, on the properties of Ag-alloy are attributable to their symbiotic distribution and complementary function. Because of the common properties of La and Y as RE elements, they have the completely similar distribution in Ag-alloy. At the same time, La and Y make full use of complementary role in the alloy since they belong to different periods in periodic table and have differences in atomic structure and properties.

Synthesis,Structure and Fluorescent Property of a New Isolated Zn6Co9 Heteronuclear Cluster Constructed by Four Kinds of Ligands

A novel zero-dimensional heteronuclear cluster based on N-（phosphonomethyl）imi- no-diacetic acid （H4PMIDA） and Phen （1,10-phenanthroline）, [Zn6Co9（PMIDA）6（Phen）6（NO3）4（H2O）6]·2NO3·16H2O, has been synthesized under hydrothermal conditions and characterized by elemental analysis, IR spectrum, thermal analysis, and single-crystal X-ray diffraction. The isolated 15- nuclearity cluster [Zn6Co9（PMIDA）6（Phen）6（NO3）4（H2O）6]^2＋ was constructed by four kinds of ligands, and its charges are balanced by NO3^–. Each isolated cluster is further extended into a 3D supramolecular network through π？？？π interaction and C–H…O hydrogen bonds. Moreover, the solid-state fluorescent property of this complex has also been investigated at room temperature.

Synthesis,Structure,and Property of a Three-dimensional Channel Quaternary Compound:Cs_(0.75(6))Er_(4.43(5))In_(3.32(6))S_(12)

A new quaternary rare-earth sulfide, Cs0.75（6）Er443（5）In3.32（6）S12 （1）, is discovered by high temperature solid state reactions with a slight excess of CsCI flux. The structure is characterized by single-crystal X-ray diffraction data, while crystallizes in hexagonal space group P63/m （No. 176） with a = 12.0329（6）, c = 3.8693（5）A, V= 485.18（7） A3, Z = 1, Mr = 1606.57, Dc = 5.499 g/cm3,μ = 25.457 mm-1, F（000） = 752, the final R = 0.0337 and wR = 0.0904 for 328 observed reflections with I 〉 2σ（I）. Its structure features a three-dimensional framework with hexagonal channels that are centered by Cs cations. Such channels are formed by double chains of edge-sharing M（1）S6 （M（1） = Er（1）/In（1）） octahedra and single chains of Er（2）S6 triprism interconnected by corner-sharing. The syntheses, single-crystal analyses, optical band gap and magnetic property are reported.

Ionothermal Synthesis, Crystal Structure and Photocatalytic Property of a New Cobalt Coordination Polymer

The reaction of flexible bis（imidazole） ligand and 1,2-bis（imidazol-l＇-yl）methane （bimm） with Co（Ⅱ） salt under ionothermal method resulted in the formation of a new coordination polymer {[Co（bimm）3]·（PF6）2}n （1）. X-ray single-crystal diffraction determination reveals that 1 crystallizes in the triclinic Pi space group, with α = 8.647（6）, b = 12.092（9）, c = 14.967（1 l） A, α = 88.912（8）, β = 81.199（8）, ）, = 89.395（8）°, V= 1546 （2） A3, Z = 2, Mr = 793.39, Dc= 1.704 Mg/m3,μ = 0.768 mm-1 F（000） = 798, the final R = 0.0626 and wR = 0.1634 for 4319 observed reflections with I〉 2σ（I）. In compound 1, the Co（lI） ion is connected to another Co（ll） by two bimm ligands to form 1D double chains which are further linked by bimm ligands to form a 2D wavelike layer. Topologically, the structure of 1 represents a uninodal 2D 4-connected sq1/Shubnikov tetragonal plane net. Moreover, thermogravimetric analyses and photocatalytic property for 1 have also been investigated.

Synthesis,Crystal Structure and Magnetic Property of Ternary Neodymium Zirconium Sulfide,Nd2ZrS5

A new ternary neodymium zirconium sulfide Nd_2ZrS_5 was synthesized by high-temperature solid-state reaction and structurally characterized by single-crystal X-ray diffraction. It crystallizes in the orthorhombic space group Pnma（No. 62） belonging to the Y_2HfS_5 structure-type with a = 11.461（4）, b = 8.009（3）, c = 7.315（3） A, Z = 2 and V = 671.5（4）A3. Its structure features NdS_8 and ZrS_7 polyhedra-constructed a 3-D network. The data of magnetic susceptibility indicate its antiferromagnetic-like behavior without magnetic order down to 2 K.

Structure and Tribological Property of TiBN Nanocomposite Multilayer Synthesized by Ti-BN Composite Cathode Plasma Immersion Ion Implantation and Deposition

A Ti-BN complex cathode is made from Ti and h-BN powders by the powder metallurgy technology, and TiBN coating is obtained by plasma immersion ion implantation and deposition with this Ti-BN composite cathode. The TiBN coating shows a self-forming multilayered nanocomposite structure while with relative uniform elemental distributions. High resolution transmission electron microscopy images reveal that the multilayered structure is derived from different grain sizes in the nanocomposite. Due to the existence of h-BN phase, the friction coefficient of the coating is about 0.25.

Synthesis, Crystal Structure and Fluorescent Property of a Zn(Ⅱ) Complex with 1,3-Bis(imidazol-1-yl)benzene and 1,3-Benzenedicarboxylate

A novel zinc complex [Zn（BIB）（bdc）]n（1, BIB = 1,3-bis（imidazol-1-yl）benzene, bdc = 1,3-benzenedicarboxylate） has been synthesized in solvothermal conditions. The title complex was characterized by elemental analysis, IR spectra, thermal analysis, single-crystal and powder X-ray diffraction. The result proved that the alliance of BIB and aromatic carboxylic acids is good for the diversity of getatable structure. Complex 1 crystallizes in the monoclinic system of P2/c space group with a = 11.5591（10）, b = 9.6239（8）, c = 33.727（3）A, β = 103.816（3）°, V = 3643.4（5） A^3, Z = 8, μ = 1.385 mm^-1, F（000） = 1792, Dc = 1.603 g/cm^3 and Mr = 439.72 g/mol. Additionally, luminescent properties of complex 1 are also investigated and it shows good fluorescence.

Structure and Luminescence Property of a Linear Tetranuclear Gold(Ⅰ)-thiolate Complex through Au-Au Interaction

The synthesis,structure and luminescent property of a tetranuclear gold（Ⅰ）complex with doubly bridging diethyldithiocarbamate（Et2dtc）and 1,1-bis（diphenylphosphino）ethene（（Ph2P）2C=CH2）are described.The complex crystallizes in monoclinic space group C2/c with a=26.785（7）,b=25.654（6）,c=12.277（3）A,β=106.879（5）°,V=8073（4）A^3,Z=8,C31H32Au2F6NO3P2S2Sb,Mr=1222.32,Dc=2.011 g/cm^3,F（000）=4592,Rint=0.0529,T=293（2）K,μ=8.157 mm^（-1）,the final R=0.0464 and wR=0.1444 for 5804 observed reflections with I〉2σ（Ⅰ）.The intramolecular and intermolecular Au¨Au distances are 2.8670（9）and 3.2367（9）A,respectively.Weak emission appears at 517 nm at room temperature in the solid state.

Synthesis,Crystal Structure and Redox Property of a Copper(Ⅱ)Complex Based on 1,1-Bis(1H-benzoimidazol-2-ylmethyl)cyclohexane

A novel mononuclear copper（Ⅱ） complex [Cu（bbmc）Cl_2]·DMF,where bbmc is 1,1-bis（1H-benzoimidazol-2-ylmethyl）cyclohexane,was synthesized and characterized by X-ray single-crystal structure analysis.The complex crystallizes in triclinic,space group P1 with a = 9.1088（5）,b = 11.0075（4）,c = 14.2326（6）A,α = 97.188（3）,β = 96.394（4）,γ = 111.430（4）°,V = 1298.73（10） A^3,Z = 2,D_c = 1.409 g/cm^3,μ（Mo Kα） = 1.074 mm^-1,F（000） = 572,S = 1.078,R = 0.0381 and w R = 0.0876 for 5593 observed reflections with I 〉 2σ（I）.The central Cu（Ⅱ） ion adopts a distorted tetrahedral geometry coordinated by two nitrogen atoms of the ligand and two chloride ions.The complex showed its thermal decomposition temperature up to 226 ℃ and exhibited an irreversible one-electron transfer process involving Cu^Ⅱ/Cu^I couple.

Pore-scale modeling of pore structure properties and wettability effect on permeability of low-rank coal

Permeability is a key parameter for coalbed methane development.Although the absolute permeability of coal has been extensively studied,wettability and pore structure properties continue to challenge the microscopic description of water-gas flow in coal.For this purpose,we reconstructed the microstructures of low-rank coal using micro-computed tomography(micro-CT)images.Pore geometry and pore-throat parameters are introduced to establish a relationship with absolute permeability.A dual-porosity pore network model is developed to study water-gas displacement under different wetting and pore structure properties.Results show that absolute permeability is significantly affected by pore geometry and can be described using a binary quadratic function of porosity and fractal dimension.Water-gas relative permeability varies significantly and the residual gas saturation is lower;the crossover saturation first decreased and then increased with increasing porosity under hydrophobic conditions.While the water relative permeability is lower and a certain amount of gas is trapped in complex pore-throat networks;the crossover saturation is higher under hydrophilic conditions.Models with large percolating porosity and well-developed pore networks have high displacement efficiency due to low capillary resistance and avoidance of trapping.This work provides a systematic description of absolute permeability and water-gas relative permeability in coal microstructure for enhanced gas recovery.

Synthesis,Crystal Structure and Photoluminescent Property of a Novel Dy^(3+) Coordination Compound Containing Rare(H_2O)_(22) Clusters

A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray single-crystal diffraction,elemental analysis. It is interesting that the packing structure of compound 1 contains 22-core water clusters. Compound 1 is extended into a threedimensional supramolecular structure via O···H···O hydrogen bonding interactions. Furthermore,the luminescent property of compound 1 was also investigated.

Solvothermal Synthesis,Crystal Structure and Photoluminescence Property of a 3D Lead(Ⅱ)Coordination Polymer Based on Terephthalic Acid

Solvothermal reaction of Pb（NO3）2·6H2O with rigid linear ligand terephthalic acid（H2pta） in N,N-dimethylformamide（DMF） produced a new three-dimensional（3D） lead（Ⅱ）coordination polymer[Pb2（pta）1.5（μ4-OH）（DMF）]n 1,and its structure was characterized by single-crystal X-ray diffraction analyses.In polymer 1,the μ4-OH bridges the nearby lead（Ⅱ） ions into an infinite one-dimensional（1D） chain,and then the organic ligand pta^2- joins the neighbored chains into a 3D structure by two similar connection modes in different configurations.The solid-state photoluminescent studies revealed that 1 exhibits a strong greenish emission mainly originating from ligand-to-metal charge transfer between the delocalized π bonds of the aromatic carboxylate ligand pta^2- and the p orbitals of the Pb^2＋ centers.

Recent progress in flexible capacitive sensors:Structures and properties

The future intelligent era that will be brought about by 5G technology can be well predicted.For example,the connection between humans and smart wearable devices will become increasingly more intimate.Flexible wearable pressure sensors have received much attention as a part of this process.Nevertheless,there is a lack of complete and detailed discussion on the recent research status of capacitive pressure sensors composed of polymer composites.Therefore,this article will mainly discuss the key concepts,preparation methods and main performance of flexible wearable capacitive sensors.The concept of a processing“toolbox”is used to review the developmental status of the dielectric layer as revealed in highly cited literature from the past five years.The preparation methods are categorized into types of processing:primary and secondary.Using these categories,the preparation methods and structure of the dielectric layer are discussed.Their influence on the final capacitive sensing behavior is also addressed.Recent developments in the electrode layer are also systematically reviewed.Finally,the results of the above discussion are summarized and future development trends are discussed.

STUDY ON STRUCTURE,CHEMICAL BOND AND THERMOELECTRIC PROPERTY OF BORON CARBIDES

The correlation between structure, chemical bond and thermoelectric properties of boron carbides is discussed based on structural calculations with self-consistent-field discrete variation (SCF-DV-X-a) method, one of calculation methods of molecular orbital in quantum chemistry. Nine different structural models far calculation are proposed. The calculated results show that the chain is negatively charged and the icosahedron is positively charged, i. e. [C-B-B(C)](delta-) - [B11B(C)](delta+). The total strength of the five covalent bonds between an atom and its five co-ordinating atoms in the icosahedra is slightly larger than the three times of strength of a single bond. The bond between icosahedron and chain or between icosahedra is single bond, but the bond between boron in the middle of chain and carbon or other boron has the characteristic of a double bond. Models 3 and 4 (C-B-B-B11C) are the most stable and easily formed, and the charges of icosahedra of these two models are the lowest, so the disproportionation reaction occurs and the bipolaron forms easily, and the concentration of the carriers and conductivity are the largest, which is consistent with the experimental result that the conductivity has the largest value when the cat-ban content is 13.3%.

The Structure and I-V Property of a-C:F Thin Film

Fluorinated amorphous carbon (a-C:F) thin film has been deposited by microwave electron cyclotron resonance plasma chemical vapor deposition (ECR-CVD) using C6H6 and CHF3 as source gases. The result of x-ray photoelectron spectroscopy (XPS) shows that the main bonds in the film as-deposited are C-C, C-F and CF2. The measurement of postive I-V property indicates that the conductance of the film presents Omic characteristic at a lower electric field ,and follows Schotty emission at a higher electric field.