QSPR between Physical-Chemical Properties and Molecule Parameters of Alkanes

A set of molecule parameters, namely, N, N′, p, q, n, were used to express the structures of alkanes. A correlative model was established between certain physical-chemical properties and molecular parameters of alkanes by regression method. Eight physical-chemical properties, such as evaporation heat （△vHm^20）, density（D^20 ）, capacity （C^20）, surface tension （δ^20）, boiling point （Tb）, critical temperature（Tc）, critical pressure（Pc） and critical volume（Vc）, of fifty-six C3-C16 alkanes were calculated directly from the model in this paper. The calculated values are in good accordance with the literature ones reported for alkanes, and the correlation coefficients （R） equal or exceed 0.99 . The research results indicate that the principle of the method is simple and clear, the method is practical, the correlativity is excellent, and the predicted data are credible.     

Low temperature thermodynamic study of the stable and metastable phases of vanadium

The low temperature thermodynamics of the stable phase of vanadium has been assessed by the polynomial and Debye models from the experimental data available in literature. By means of the con-strained nonlinear least squares curve fitting arithmetic,two sets of parameter values have been de-termined. Expressions of the thermodynamic functions Cp(T) and G(T)-H(298.15 K) at 0―298.15 K are presented. The low temperature thermodynamics of the metastable phase of vanadium can only be extrapolated by the Debye model. The expression of the thermodynamic function Cp(T) at 0―298.15 K is presented.     

Holocene climatic and environmental changes recorded in Baahar Nuur Lake core in the Ordos Plateau, Inner Mongolia of China

A 5.3 m lake core was drilled in Baahar Nuur Lake in the Ordos Plateau, and measurements of meangrain size, organic δ 13C (δ 13Corg), organic carbon content (TOC), C/N, carbonate content, carbonate δ 13C(δ 13Ccar) and δ 18O (δ 18Ocar) were conducted for retrieving the Holocene chronosequence of climaticchanges based on 15 AMS 14C dates. The record documented four major stages of climate change inthe Ordos Plateau: (IV) a cold and dry condition before ～7.65 14C ka BP; (III) a warm and humid stagebetween ～7.65 and ～5.40 ka BP; (II) a generally drier and cooler climate since ～5.40 ka BP with twohumid events occurring from ～4.70 to ～4.60 ka BP and from ～4.20 to ～3.70 ka BP, and (I) a dry climatecharacterized by complete desiccation of the lake after 3.70 ka BP. Stage III can be further divided intothree sub-stages: (IIIa) a warm and humid episode from ～7.65 to ～6.70 ka BP, (IIIb) a warm and relativelydry episode from ～6.70 to ～6.20 ka BP, and (IIIc) the magthermal and maghumid episode of the Holo-cene from ～6.20 to ～5.40 ka BP.     

Formation of ζ phase in Cu-Ge peritectic alloys

Rapid growth behavior of ζ phase has been investigated in the undercooling experiments of Cu-14%Ge, Cu-15%Ge, Cu-18.5%Ge and Cu-22%Ge alloys. Alloys of the four compositions obtain the maximum undercoolings of 202 K（0.17TL）, 245 K（0.20TL）, 223 K（0.20TL） and 176 K（0.17TL）, respectively. As the content of Ge increases, the microstructural transition of ＂a（Cu） dendrite ＋ ζ＂ peritectic phase → ζ＂ peritectic phase →, ζ dendrite ＋ （ε＋ζ） eutectic＂ takes place in the alloy at small undercooling, while the microstructural transition of ＂fragmented α （Cu）dendrite ＋ ζ peritectic phase →, ζ peritectic phase →ζ dendrite ＋ ε phase＂ happens in the alloy at large undercooling. EDS analysis of the Ge content in peritectic phase indicates that undercooling enlarges the solid solubility of ζ rdendrite, which leads to a decrease in the Ge content in ζ phase as undercooling increases. In the Cu-18.5%Ge alloy composed of ζ peritectic phase, the Ge content in ζ phase increases when undercooling increases, which is due to the restraint of the Ge enrichment on the grain boundaries by high undercooling effect.     

Rapid solidification of undercooled Al-Cu-Si eutectic alloys

Under the conventional solidification condition, a liquid aluminium alloy can be hardly undercooled because of oxidation. In this work, rapid solidification of an undercooled liquid Al_80.4Cu_13.6Si₆ ternary eutectic alloy was realized by the glass fluxing method combined with recycled superheating. The relationship between superheating and undercooling was investigated at a certain cooling rate of the alloy melt. The maximum undercooling is 147 K (0.18T _E). The undercooled ternary eutectic is composed of α(Al) solid solution, (Si) semiconductor and θ(CuAl₂) intermetallic compound. In the (Al+Si+θ) ternary eutectic, (Si) faceted phase grows independently, while (Al) and θ non-faceted phases grow cooperatively in the lamellar mode. When undercooling is small, only (Al) solid solution forms as the leading phase. Once undercooling exceeds 73 K, (Si) phase nucleates firstly and grows as the primary phase. The alloy microstructure consists of primary (Al) dendrite, (Al+θ) pseudobinary eutectic and (Al+Si+θ) ternary eutectic at small undercooling, while at large undercooling primary (Si) block, (Al+θ) pseudobinary eutectic and (Al+Si+θ) ternary eutectic coexist. As undercooling increases, the volume fraction of primary (Al) dendrite decreases and that of primary (Si) block increases. Supported by the National Natural Science Foundation of China (Grant Nos. 50121101, 50395105) and the Doctorate Foundation of Northwestern Polytechnical University (Grant No. CX200419)     

Myoglobin as Mimetic Enzyme and Its Analytical Application in Determination of H2O2

0 IntroductionSltougdiiceasl csoynstceermnsin gharveeac btieveen o txhyeg ei nm psopretcaienst ( oRbjOecSt) iinn bbiioo--medicine and analytical chemistry in recent years[1-4]. Manyi mportant life phenomena and diseases are relatedtotheinter-mediates of ROS[5-7].ROS have beeni mplicated as ani mpor-tant causative factor in cell damage,including apoptosis andnecrosis . Their proposed actions comprise lipid peroxidation,DNAdamage,the mitochondrial respiratory chain destructionand protein mo…     

Measurement of Magnetization Curve and Magnetic Relaxation for 2H-NbSe2 Crystals

The characteristics of electronic transport properties: behaviors of magnetization curve and magnetic relaxation of a typical normal superconductor 2H-NbSe2 are investigated. The results show that Tc and △Tc of the samples are 7. 2,0. 18 K, indicating that superconducting energy gap at zero temperature is 1. 1 meV. No fish tail shape is found in the magnetization curves at several temperatures. The relationship between remnant magnetic moment and time reveals that the magnetic flux creep of the sample agrees with the Kim-Anderson thermal activation model with the relaxation rate S=0.000 36 at T=6 K.     

Preliminary Mo isotope data of Phanerozoic clastic sediments from the northern margin of the Yangtze block and its implication for paleoenvironmental conditions

Mo isotopes along with Nd isotopes and other geochemical characteristics of the Phanerozoic clastic sediments from the northern margin of the Yangtze block were analyzed by MC-ICP-MS and some other techniques, spanning the period from Cambrian to Jurassic. The δ 98Mo values and εNd(t ) in these sedimets were observed to exhibit a large range of variation (?0.65‰―+1.87‰, ?1.46―?10.90, respec-tively). Specifically, the sample from Late Permian Maokou Formation has relatively positive values in both δ 98Mo and...     

Latitudinal shift and tilt of the ring current during magnetic storms

The equatorial ring current (ERC) theory suggested that the distribution of global disturbed horizontal geomagnetic field only depends on the cosine of station’s latitude. However, we always observe a larger ΔH at higher latitude stations than lower ones, implying that the ERC could tilt or/and shift with respect to the equatorial plane during intense storms. In this paper, we analyze 11 intense magnetic storms from 2000 to 2004, and introduce two configurational factors to characterize the topology of storm time ring current. The results show that ERC has occasionally deviated off equatorial plane with both tilt angle δ_t≈13°―25° and latitude shift δ_s≈0°―21.8°. The ground disturbed field distribution should be improved as ΔH_k = ΔH_maxcos(φ_k-δ ), which agree well with the geomagnetic observations.     

Photodegradation of 17α-Ethynylestradiol in Aqueous Solution with Nitzschia hantzschiana or Chlorella vulgaris and Fe^3＋

0　IntroductionTherehasbeenincreasingconcernabouttheenvironmentaleffectsofoestrogensandxenoestrogens[1 ] .17α ethynylestradiol(EE2 ) (Fig .1)isasyntheticestrogenicsteroidthathastherapeuticuses (e.g .Oralcontraception) .Syntheticestrogensaregenerallymorestableinwaterthannaturalestrogensandhavegreaterpotency.Theyaredifficulttobeabsolutelyremovedfromwastewatersbyprimaryandsecondarytreatment.Thedegradationchemistryofthiscom poundhasnotbeenextensivelystudied .Therearefewpublishedarticlesstudying…     

Synthesis and crystal structure of new supramolecular adducts of [PtCl6]2− with cucurbit [7] uril: [(H3O)2 (PtCl6)]3 (C42H42N28O14)2·H2O

A novel supramolecular adduct [(H₃O)₂ (PtCl₆)]₃ (C₄₂H₄₂N₂₈O₁₄)₂·H₂O (1) was synthesized by mixing [PtCl₆]²⁻ and cucurbit [7] uril in solution of hydrochloric acid. The crystal structure was determined by single crystal X-ray diffraction analysis. The crystal belongs to orthorhombic system and space group F dd2 with cell dimensions:a=4. 705 33 (5) nm,b=7. 153 80 (6) nm,c=1. 894 61 (2) nm,Z=16,V=63, 7744 (11) nm³,D _c =1.534 g/cm³, μ=3. 007 mm⁻¹,F(000)=29 120,R ₁=0.070 7,wR ₂=0. 169 2. In crystal, the cucurb [7] uril molecules from two zig-zag chains. Foundation item: Supported by the National Natural Science Foundation of China (20172040) Biography: Yan kun (1977-), female, Master, research direction: macrocyclic chemistry.     

Composition operators with linear fractional symbols on vector-valued Bergman spaces

0　IntroductionLetDdenotetheopenunitdiskinthecomplexplaneC , DitsboundaryanddAtheLebesguemeasureonD ,normal izedsothatA(D) =1.ForaBanachspace (X ,‖·‖X) ,wewriteH(D ,X)fortheclassofallX valuedanalyticfunctionsonD .Let1≤ p<∞ ,theX valuedBergmanspaceBp(X)istheclassofallf∈H(D ,X) forwhich‖f‖Bp(X) =∫D‖f(z)‖pXdA(z) 1 /p <∞ (1)IfX =C,thenwewriteBp =Bp(C) fortheclassicalBergmanspaces.Letφ∶D→Dbeananalyticself mapofD .Thenthee quation Cφf=f φdefinesacompositionoperator…     

Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene

The time of flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source and a fast flow reactor was adopted to study the reactivity of cationic vanadium oxide clusters （VinOS,） toward acetylene （C2H2） molecules under gas phase （P, - 1.14 kPa）, under near room temperature （T, - 350 K） conditions. Association products, VmOnC2H2^＋ （m,n = 2,4; 2,6; 3,7-8; 4,9-11; 5,12-13; 6,13-16, and 7,17）, are observed. The oxidation of C2H2 by （V2Os）n^＋ （n = 1 -3） is experimentally identified. The reactivity of （V2O5）n^＋ decreases as n increases. Density functional theory （DFT） calculations were carried out to interpret the reaction mechanisms. The DFT results indicate that a terminal oxygen atom from V2O5^＋ can transfer overall barrierlessly to C2H2 at room temperature, which is in agreement with the experimental observation. Other experimental results such as the observation of V206C2H2^＋ and nonobservation of V2O7,8C2H2^＋ in the experiments are also well interpreted based on the DFT calculations. The reactivity of vanadium oxide clusters toward acetylene and other hydrocarbons may be considered in identifying molecular level mechanisms for related heterogeneous catalysis.     

An Improved Genetic Algorithm for Problem of Genome Rearrangement

In view of the fact that the problem of sorting unsigned permutation by reversal is NP-hard, while the problem of sorting signed permutation by reversal can be solved easily, in this paper, we first transform an unsigned permutation of length n,π （π1 ,… ,πn）, into a set S（π） containing 2^n signed permutations, so that the reversal distance of π is equal to the reversal distance of the optimal signed permutation in S（π）. Then analyze the structural features of S（π） by creating a directed graph and induce a new computing model of this question. Finally, an improved genetic algorithm for solving the new model is proposed. Experimental results show that the proposed model and algorithm is very efficient in practice.     

Preparation of (R)- and (S)-2-Allyl-1, 3, 2-dinaphtho (α, β) [d.f] dioxaborepin and their reactions with aldehydes

(R)- and(S)-2-Allyl-1,3,2-dinaphtho (α,β) [d.f] dioxaborepin ((R)-2 and(S)-2) have been first prepared by the reaction of(R)-(+)- or(S)-(−)-1, 1′-bi-2-naphthol and triallylborane in THF at room temperature, respectively.(S)-2 and(R)-2 are sensitive to moisture and oxygen in air and disproportionate easily to triallylborane and 1,1′-bi-2 naphthyl bis (1,1′-bi-2-naphtholborate) at ambient temperature. However, THF is a stabilizer for them. The reactions of(R)-2 or(S)-2 and some aliphetic or aromatic aldehydes in CH₂Cl₂ at −78°C for several hours afforded β-alkylenyl alcohols in up to 84.8%ee. Among them, optically active 1-(3, 5-dichlorophenyl)-3-butenol and 1-(2-methoxyphenyl)-3-butenol were first prepared Foundation item: Supported by the National Natural Science Foundation of China (29972033) Biography: Liu Dejun (1973), male, Ph. D, research direction: asymmetric synthesis     

Functional Imaging of Breast Tissue and Clinical Application

0Introduction Near infrared(NIR)techniquesarebasedonsensitive,quantitativemeasurementsoffunctionalcontrastbe tweenhealthyanddiseasedtissue.Recently,researchersshowgreatinterestinmeasuringfunctionalpropertiesofbreasttis suesuchashemoglobinconcentrationoroxygensaturationbyNIRspectroscopyandNIRimaging[1,2].NIRlightcanpene trateseveralcentimetersintotissuebeforeitisattenuatedbe lowdetection.ThemainintrinsicmechanismsofNIRlightat tenuationintissuearethescatteringduetoindexofrefractionvariatio…     

Temperature dependence of densities of Sb and Bi melts

The densities of Sb and Bi melts were investigated by an improved Archimedean method. The results show that the density of the Sb melt decreases linearly with increasing temperature,but the density of the Bi melt firstly increases and then decreases as the temperature increases. There is a maximum density value of 10.002 g/cm3 at 310 ℃ ,about 39℃ above the melting point. The temperature depend-ence of the Sb melt is well fitted with the expression ρ =6.8590-5.8105×10-4T,and that of the Bi melt is fitted with ρ =10.3312-1.18×10-3T. The results were discussed from a microstructure viewpoint.     

The fourier transformations of positive distributions on lorentz groupSO (3, 1)

With the aid of Plancherel-Godement Theorem, we prove that every positive distributionT onSO (3, 1) which is bi-invariant underSO(3) corresponds to a measure μ on ω=∝σC|s(2-s)>=0∝, and μ can be decomposed intoμ=μ ₁+μ ₂, whereμ ₁ is a bounded measure on 0<=s<=2 andμ ₂ is slowly increasing measure on (sχC|Re(s)=1)} Foundation item: Supported by the National Natural Science Foundation of China (19871065) and Hua Cheng Mathematics Science Foundation. Biography: Zhu Li (1976-), male, Graduate student, research interest: partial differential equation     

Generalized Galerkin approximations for pseudoinverses and operator equations of the first kind

0 IntroductionLeqtuiliHnebaer afo rHimlbaenrtd sap baoceun.dLeedtlianaenardfufnbceti oan baolu onndeHd ,serse--spectively. Our goal is to seekv∈Hsuchthata(u,v) =f(u) , u∈ H (1)As a rule, we call the expression (1) a variational equationandva solutiontothis equation.By virtue of the Riesz repre-sentationtheorem,there exists a uniquely determined boundedlinear operatorA:H→Hsuchthata(u,v) =〈u,Av〉, u,v∈ H,where〈·,·〉is the inner product onH.If the sesquilinearformais also with posit…     

Walsh spectrum properties of rotation symmetric boolean function

Rotation symmetric function was presented by Pieprzyk. The algebraic configuration of rotation symmetric（RotS） function is special. For a Rots n variables function f（x1, x2, …, xn） we have f（ρn^k （x1, x2, …xn））=f（x1, x2, …, xn） for k=0, 1, …, n-1. In this paper, useing probability method we find that when the parameters of RotS function is under circular translation of indices, its walsh spectrum is invariant. And we prove the result is both sufficient and necessary.