New structural modifications of diamond: LA9, LA10, and CA12

The structural characteristics and properties of three new carbon phases (LA9, LA10, CA12), which have a diamond-like structure and atoms located in crystallographically equivalent positions, are described. The model mechanism of LA9 and LA10 formation is the linking of L₆ and L_4–8 graphene layers, respectively, and phase CA12 can be formed by linking C₄ tetrahedral clusters. Phases LA9, LA10, and CA12 can also be formed as a result of the polymorphic transformations of three-dimensional graphite phases, when all atoms transform from a three-coordinated into a four-coordinated state. LDA-DFT calculations of the LA9, LA10, and CA12 phases are used to find their geometrically optimized structures and properties (density, total energy, density of states). In addition, powder X-ray diffraction patterns are calculated for these phases and possible methods of their synthesis are analyzed.     

能量修正的Glauber模型对中能反应总截面的影响

叙述了对Glauber模型中的透射系数进行半经验的能量修正,并利用该修正模型计算了^12—14C,⁶Li,⁷Be,⁸B+¹²C和⁶Li,⁷Be,⁸B+⁹Be以及²⁰Ne+¹²C,¹²C+²⁷Al等系统的激发函数(能区范围10—1000MeV/u),经与实验值比较,能量修正的Glauber理论计算值能够很好地描述中能条件下的反应总截面实验测量值.     

足球烯分子三阶非线性光学性质的研究

报道了有关足球烯分子甲苯溶液中简并四波混频实验.测量出足球烯C_(70)分子和C_(60)分子的三阶超极化率张量y_(1111)分量分别为1.2×10~(-30)esu和4.0×10~(-31)esu.对应于固体样品的三阶非线性光学系数X_(1111)分量分别是2.5×10~(-8)esu和8.5×10~(-9)esu.此结果表明了足球烯分子是现有的非线性光学材料中具有较大三阶非共振电子极化率材料之一.文中还利用自由电子模型解释了非线性光学极化率的起源.     

Magnetic brillouin zone effect on the resistivity of semimetallic-like fermi surface in USb

To probe the effect of the protein environment on the retinal chromophore of rhodopsin, we performed molecular dynamics simulations using combined quantum mechanics/molecular mechanics (QM/MM). The starting geometry of the protein is based on the 2.6Å X-ray structure of bovine rhodopsin of Okada et al. [T. Okada, et al. Proc. Natl. Acad. Sci. USA 99 5982 (2002)]. The wild-type chromophore of rhodopsin according to our calculations shows a highly twisted conformation around the central region, from C10 to C13, due to non-bonded interaction with the protein pocket. The absolute sense of twist of the C11–C12 and C12–C13 bonds is negative (?19 ± 9°) and positive (170 ± 8°), respectively. The 13-demethyl retinal chromophore, in which the methyl group at the C13 position is removed, is less distorted in this region. The C11–C12 bond is less twisted (?15 ± 10°) and the C12–C13 bond is planar (179 ± 9°) . The flattened geometry of this artificial chromophore is supported by spectroscopic evidence.     

Study of the Involvement of <Superscript>8</Superscript>Be and <Superscript>9</Superscript>B Nuclei in the Dissociation of Relativistic <Superscript>10</Superscript>C, <Superscript>10</Superscript>B,and <Superscript>12</Superscript>C Nuclei

The results obtained by estimating the contribution of 8Be and 9B nuclei to the coherent dissociation of ¹⁰C, ¹⁰B, and ¹²C relativistic nuclei in nuclear track emulsions (“white” stars) are presented. The selection of white stars accompanied by 9B leads to a distinct peak appearing in the distribution of the excitation energy of 2α2p ensembles and having a maximum at 4.1 ± 0.3 MeV. A 8Be nucleus manifests itself in the coherent-dissociation reaction ¹⁰B → ²He + H with a probability of (25 ± 5)%, (14 ± 3)% of it being due to 9B decays. The ratio of the branching fractions of the ⁹B + n and ⁹Be + p mirror channels is estimated at 6 ± 1. An analysis of the relativistic dissociation of ¹²C nuclei in a nuclear track emulsion revealed nine 3α events corresponding to the Hoyle state.     

The first-principle study on the electronic structure and magnetic properties of polymer Cu(HCO 2 )(NO 3 )(pyz) {pyz = Pyrazine}

The first principle method was applied to study the electronic structure and magnetic properties of the compound of Cu(HCO₂)(NO₃)(pyz). The density of states, the electronic structure and the spin magnetic moments are calculated. The results reveal that the compound has a ferromagnetic interaction arising from the bridging μ- HCO₂⁻ and pyz ligands, and the ferromagnetic properties come from the spin delocalization effect. The spin magnetic moment per molecule mainly comes from the Cu ion, but has little contribution from O, N and C anion.     

Application of FORC distributions to the study of magnetic interactions in ferrites of composition

Magnetic interactions in hexaferrite samples of Ba_1-xLa_x+δFe_12-xCo_xO₁₉ composition were studied. The precursor powders—barium carbonate (BaCO₃), lanthanum oxide (La₂O₃), hematite (Fe₂O₃) and cobalt acetate—were milled for 100 h in air atmosphere and heat-treated for 1 h at . The structural characterization was performed by X-ray diffraction. The FORC distributions show a single peak at high switching fields, indicating that the substituted systems are formed by weakly interacting particles. La excess induces the decoupling of the particles.     

配合物La（C5O3H3）3·C12H8N2·H2O的合成和表征

本以α－呋喃甲酸（Ｃ５Ｏ３Ｈ４）和邻菲罗啉（Ｃ１２Ｈ８Ｎ２）为配体,在乙醇８溶剂中与硝酸镧反应,合成了与稀土离子Ｌａ（Ⅲ）的三元混配配合物。经元素分析确定其配合物的组成为Ｌａ（Ｃ５Ｏ３Ｈ３）·Ｃ１２Ｈ８Ｎ２·Ｈ２Ｏ,同时还通过了ＩＲ、＾１ＨＮＭＲ、ＵＶ、ＴＧ－ＤＴＡ等谱光的测试与分析,表征了配合物的组成结构和性质。ＩＲ、＾１ＨＮＭＲ和ＵＶ谱的分析结果表明配体羧酸是以脱质子的酸根形式与中心稀土离子     

Effects of ultrasonic treatment on color,carotenoid content,enzyme activity,rheological properties,and microstructure of pumpkin juice during storage

Freshly squeezed pumpkin juice (Cucurbita moschata D.) was sonicated at various power levels at a constant frequency of 25 kHz and a treatment time of 10 min. Samples were stored in the dark for 0, 4, 8, and 12 days at 4 °C and were subsequently analyzed. The combined effects of power level and storage period on color parameters, carotenoid content, particle size distribution, cloud value, rheological characteristics, and microstructure were investigated. The results showed ultrasonic-treated samples had little effect on carotenoid content, cloud value, particle size distribution, and polydispersity during storage compared to those of the untreated samples. The L^⁎, a^⁎, b^⁎, and C* values decreased significantly during 8–12 days of storage, resulting in a significant increase in ΔE, especially 400 W/10 min-treated samples. Meanwhile, the enzyme activity and rheological properties increased significantly on storage days 8–12. However, the microstructure of all samples did not change significantly during storage. Based on these results, during the storage period, the physical and chemical properties of 400 W/10 min-ultrasonic treated pumpkin juice were retained more than those in the untreated pumpkin juice. Therefore, ultrasonic treatment has broad application prospects in preserving bioactive substances and physicochemical properties and improving the storage life of fresh pumpkin juice.     

NP-10与单链、双链季铵盐三种复配体系相互作用规律的NMR研究

通过核磁共振（NMR）技术研究了阳离子表面活性剂,包括单链（DTAC）和双链（C₁₂-C₄-C₁₂和C₁₂-C₈-C₁₂）氯化物季铵盐,与非离子表面活性剂壬基酚聚氧乙烯醚（NP-10）组成的3种复配体系的相互作用及作用点、排列方式、混合胶束中分子间与分子内作用的变化规律等.2D NOESY技术证明了这3种复配体系相互作用力大小顺序为NP-10/C₁₂-C₈-C₁₂ > NP-10/C₁₂-C₄-C₁₂ > NP-10/DTAC,它们的相互作用点相同但作用点数目不同.自扩散系数显示NP-10对混合胶束的动力学半径影响大于季铵盐.弛豫时间表明,当NP-10/DTAC和NP-10/C₁₂-C_s-C₁₂（s=4或8）的混合摩尔比分别为1：3和1：2时,复配体系中分子间的相互作用力开始减小,分子内作用开始起主导作用,这暗示它们最佳摩尔配比分别为1：3和1：2,空间距离也佐证了这一结论.     

Computational design and screening of promising energetic materials: Novel azobis(tetrazoles) with ten catenated nitrogen atoms chain

Density functional theory methods were used to study on 2 N10 compounds, 1,1′‐azobis(tetrazole) and 1,1′‐azobis(5‐methyltetrazole). We systematically investigated 10 novel substituted azobis(tetrazoles) with 10 catenated nitrogen atoms and various energetic groups (–CF₃ 1 , –C(NO₂)₃ 3 , –N₃ 5 , –NH₂ 6 , –NHNH₂ 7 , –NHNO₂ 8 , –NO₂ 9 , –OCH₃ 10 , –OH 11 , –ONO₂ 12 ). The optimized geometry, frontier molecular orbitals, electrostatic potential, Infrared and nuclear magnetic resonance spectrum were calculated for inspecting the molecular structure and stability as well as chemical reactivity. The effects of different substituents on the density, enthalpy of formation, heat of explosion, detonation velocity and pressure, and sensitivity of the azobis(tetrazole) derivatives have been investigated. Compound 9 with nitro was found to have remarkable detonation performances (D = 9.61 km/s, P = 42.14 GPa), which are close to the excellent explosive CL‐20. Results show that compounds 1 , 3 , 4 , 7 , 9 , 11, and 12 have high potential to replace RDX. It is surprising that compounds 1 , 3 , 9, and 12 possess better energetic properties than HMX. These novel substituted azobis(tetrazoles) with unique N10 structure may be promising candidates of HEDMs with outstanding performance and acceptable sensitivities.     

Structural,electronic and magnetic properties of hcp Fe,Co and Ni nanowires encapsulated in zigzag carbon nanotubes

The structural, electronic and magnetic properties of hcp transition metal (TM = Fe, Co or Ni) nanowires TM₄ encapsulated inside zigzag nanotubes C(m, 0) (m = 7, 8, 9, 10, 11 or 12), along with TM _n (n = 4, 10 or 13) encapsulated inside C(12, 0), have been systematically investigated using the first-principle calculations. The results show that the TM nanowires can be inserted inside a variety of zigzag carbon nanotubes (CNTs) exothermically, except from the systems TM₄@(7, 0) and TM₁₃@(12, 0) which are endothermic. The charge is transferred from TM nanowires to CNTs, and the transferred charge increases with decreasing CNT diameter or increasing nanowire thickness. The magnetic moments of hybrid systems are smaller than those of the freestanding TM nanowires, especially for the atoms on the outermost shell of the nanowires. The magnetic moment per TM atom of TM/CNT system increases with increasing CNT diameter or decreasing nanowire thickness. Both the density of states and spin charge density analysis show that the spin polarization and the magnetic moments of all hybrid systems mainly originate from the TM nanowires, implying these systems can be applied in magnetic data storage devices.     

The Electron Structure,Physical-Chemical and Spectral-Luminescent Properties of Certain Immunotropic 8-Azasteroid Class Molecules

The results of quantum-chemical studies of the electron structure and spectral-luminescent and physical-chemical properties of two molecules of low-weight 8-aza-analogs of natural steroids – 8-aza-D-homogone-1,3,5 (10), 13-tetraen-12, 17 a-dione and 2,3-dymethoxy-8-aza-D-homogone-1,3,5 (10), 13-tetraen-12, 17 a-dione are presented. The geometry of absorbing and fluorescing conformers is determined, absorption spectra are interpreted, and the effects of hydrogen bonds and electron excitation on the proton-acceptor properties of the molecules of interest are examined.     

Search for intermediate mass magnetic monopoles and nuclearites with the SLIM experiment

SLIM is a large area experiment (440 m²) installed at the Chacaltaya cosmic ray laboratory since 2001, and about 100 m² at Koksil, Himalaya, since 2003. It is devoted to the search for intermediate mass magnetic monopoles (10⁷–10¹³ GeV/c²) and nuclearites in the cosmic radiation using stacks of CR-39 and Makrofol nuclear track detectors. In four years of operation it will reach a sensitivity to a flux of about 10^-15 cm^-2 s^-1 sr^-1. We present the results of the calibration of CR-39 and Makrofol and the analysis of a first sample of the exposed detector.     

Theoretical prediction of new C–Si alloys in C2/m-20 structure

We study structural,mechanical,and electronic properties of C_(20),Si_(20) and their alloys(C_(16)Si_4,C_(12)Si_8,C_8Si_(12),and C_4Si_(16)) in C2/m structure by using density functional theory(DFT) based on first-principles calculations.The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability.The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale.The ratio of BIG and Poisson's ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle.The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy.In addition,the band structures and density of states are also depicted,which reveal that C_(20),C_(16)Si_4,and Si_(20) are indirect band gap semiconductors,while C_8Si_(12) and C_4Si_(16) are semi-metallic alloys.Notably,a direct band gap semiconductor(C_(12)Si_8) is obtained by doping two indirect band gap semiconductors(C_(20) and Si_(20)).     

Spectral Data of Chemical Modification Products of Costunolide

Epoxidation of costunolide (1) yielded parthenolide (3), 1, 10-epoxycostunolide (4), and the cyclization products of 4, santamarin (5), reynosin (6), magnolialide (7) and a 1, 4-epoxyeudesmanolide (8). Reduction of santamarin (5) with sodium borohydride afforded 11, 13-dihydrosantamarin (9) and an eudesmen-triol (10). Reduction of reynosin (6) provided 11, 13-dihydroreynosin (11) and the two eudesman-triols 12 and 13. The structures of the new compounds were elucidated by ID and 2D ¹H and ¹³C NMR spectral methods.     

Asymptotic normalization coefficients and astrophysical direct capture rates

Peripheral transfer reactions can be used to determine asymptotic normalization coefficients (ANCs). These coefficients, which specify the normalization of the tail of the nuclear overlap function, determine S-factors for direct capture reactions at astrophysical energies. A variety of proton transfer reactions involving both stable and radioactive beams have been used to measure ANCs. Tests have demonstrated that ANCs determined from proton transfer reactions can be used to calculate astrophysical direct capture rates to within 9%. The ¹⁰B(⁷Be, ⁸B)⁹Be and ¹⁴N(⁷Be, ⁸B)¹³C reactions have been used to measure the ANC appropriate for determining the ⁷Be(p,γ)⁸B rate, and the ¹⁴N(¹¹C, ¹²N)¹³C reaction has been used to measure the ANC required to calculate the ¹¹C(p,γ)¹²N rate. Received: 1 May 2001 / Accepted: 4 December 2001     

Computer simulations and analysis of structural and energetic features of crystalline cage energetic compound: 2, 4, 6, 8, 12‐pentanitro‐10‐(3, 5, 6‐trinitro (2‐pyridyl))‐2, 4, 6, 8, 12‐hexaazatetracyclo [5.5.0.03,11.05,9]dodecane

First principles molecular orbital and plane‐wave ab initio calculations have been used to investigate the structural and energetic properties of a new cage compound 2, 4, 6, 8, 12‐pentanitro‐10‐(3, 5, 6‐trinitro (2‐pyridyl))‐2, 4, 6, 8, 12‐hexaazatetracyclo [5.5.0.0^3,11.0^5,9]dodecane (PNTNPHATCD) in both the gas and solid phases. The molecular orbital calculations using the density functional theory methods at the B3LYP/6‐31G(d,p) level indicate that both the heat of formation and strain energy of PNTNPHATCD are larger than those of 2, 4, 6, 8, 10, 12‐hexanitro‐2, 4, 6, 8, 10, 12‐hexaazatetracyclo [5.5.0.0.0] dodecane (CL‐20). The infrared spectra and the thermodynamic property in gas phase were predicted and discussed. The calculated detonation characteristics of PNTNPHATCD estimated using the Kamlet–Jacobs equation equally matched with those of CL‐20. Bond‐breaking results on the basis of natural bond orbital analysis imply that C–C bond in cage skeleton, C–N bond in pyridine, and N–NO₂ bond in the side chain of cage may be the trigger bonds in the pyrolysis. The structural properties of PNTNPHATCD crystal have been studied by a plane‐wave density functional theory method in the framework of the generalized gradient approximation. The crystal packing predicted using the Condensed‐phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force fields belongs to the Pbca space group, with the lattice parameters a = 20.87 Å, b = 24.95 Å, c = 7.48 Å, and Z = 8, respectively. The results of the band gap and density of state suggest that the N–NO₂ bond in PNTNPHATCD may be the initial breaking bond in the pyrolysis step. As the temperature increases, the heat capacity, enthalpy, and entropy of PNTNPHATCD crystal all increase, whereas the free energy decreases. Considering that the cage compound has the better detonation performances and stability, it may be a superior high energy density compound. Copyright © 2015 John Wiley & Sons, Ltd.     

Enhancement of Fluorescence of Nanosized ZnO: SiO<Subscript>2</Subscript> Films in the Presence of Human Serum Albumin

The optical properties of the films of new nanosized of ZnO: SiO₂ materials with intense ultraviolet luminescence (UVL) with a maximum at 362 nm were studied. When human serum albumin (HSA) is applied on the surface of films, an effective fluorescent energy transfer occurs, which is manifested in an increase in the intensity of ultraviolet luminescence of ZnO: SiO₂. The increase in integrated UVL intensity is inversely proportional to HSA concentration; it has 9.2–12.6 times (with a decrease in the HSA concentration from 10^–8 to 10^–12 M) the UVL intensity of purified ZnO: SiO₂ film. The dependence of the UVL intensity on the HSA concentration is close to linear. Compared to the intensity at a concentration of 10–8 M, the gain is 8, 19, 31, and 36% for protein concentrations in the solution applied to the surface of ZnO: SiO₂ of 10^–9, 10^–10, 10^–11, and 10^–12 M, respectively. These supramolecular systems can be used to create biosensors and to simulate the physicochemical processes of photosynthesis. In the former case, the linear dependence of fluorescence on concentration is a significant advantage.