To investigate the long-term stability of deep rocks,a three-dimensional(3D)time-dependent model that accounts for excavation-induced damage and complex stress state is developed.This model comprises three main compon...To investigate the long-term stability of deep rocks,a three-dimensional(3D)time-dependent model that accounts for excavation-induced damage and complex stress state is developed.This model comprises three main components:a 3D viscoplastic isotropic constitutive relation that considers excavation damage and complex stress state,a quantitative relationship between critical irreversible deformation and complex stress state,and evolution characteristics of strength parameters.The proposed model is implemented in a self-developed numerical code,i.e.CASRock.The reliability of the model is validated through experiments.It is indicated that the time-dependent fracturing potential index(xTFPI)at a given time during the attenuation creep stage shows a negative correlation with the extent of excavationinduced damage.The time-dependent fracturing process of rock demonstrates a distinct interval effect of the intermediate principal stress,thereby highlighting the 3D stress-dependent characteristic of the model.Finally,the influence of excavation-induced damage and intermediate principal stress on the time-dependent fracturing characteristics of the surrounding rocks around the tunnel is discussed.展开更多
A series of numerical simulations of conventional and true triaxial tests for soft rock materials using the three-dimensional finite difference code FLAC3D were presented. A hexahedral element and a strain hardening/s...A series of numerical simulations of conventional and true triaxial tests for soft rock materials using the three-dimensional finite difference code FLAC3D were presented. A hexahedral element and a strain hardening/softening constitutive model based on the unified strength theory(UST) were used to simulate both the consolidated-undrained(CU) triaxial and the consolidated-drained(CD) true triaxial tests. Based on the results of the true triaxial tests simulation, the effect of the intermediate principal stress on the strength of soft rock was investigated. Finally, an example of an axial compression test for a hard rock pillar with a soft rock interlayer was analyzed using the two-dimensional finite difference code FLAC. The CD true triaxial test simulations for diatomaceous soft rock suggest the peak and residual strengths increase by 30% when the effect of the intermediate principal stress is taken into account. The axial compression for a rock pillar indicated the peak and residual strengths increase six-fold when the soft rock interlayer approached the vertical and the effect of the intermediate principal stress is taken into account.展开更多
Using DFT/TDDFT methods,the excited-state lifetimes of Ru(Ⅱ) polypyridyl complexes were computed accurately and the reason of Ru(Ⅱ) polypyridyl complexes with long excited-state lifetimes was explained by the el...Using DFT/TDDFT methods,the excited-state lifetimes of Ru(Ⅱ) polypyridyl complexes were computed accurately and the reason of Ru(Ⅱ) polypyridyl complexes with long excited-state lifetimes was explained by the electron-transfer distances and HOMO-LUMO gaps.Finally,the photovoltaic conversion efficiencies of complexes were predicted using DFT and docking methods.This work has provided methods of predicting the excited-state lifetimes and photovoltaic conversion efficiencies of Ru(Ⅱ) polypyridyl complexes.展开更多
The state reconstruction problem is addressed for complex dynamical networks coupled with states and outputs respectively, in a noisy transmission channel. By using Lyapunov stability theory and H∞ performance, two s...The state reconstruction problem is addressed for complex dynamical networks coupled with states and outputs respectively, in a noisy transmission channel. By using Lyapunov stability theory and H∞ performance, two schemes of state reconstruction are proposed for the complex dynamical networks with the nodes coupled by states and outputs respectively, and the estimation errors are convergent to zeros with H∞ performance index. A numerical simulation demonstrates the effectiveness of the proposed observers.展开更多
The solid-state ECL behavior of a water-insoluble bis-cyclometalated (pq)2Ir(N-phMA) complex is presented, in which pq is a 2-phenylquinoline anion and N-phMA is N-phenyl methacrylamide, a monoanionic bidentate li...The solid-state ECL behavior of a water-insoluble bis-cyclometalated (pq)2Ir(N-phMA) complex is presented, in which pq is a 2-phenylquinoline anion and N-phMA is N-phenyl methacrylamide, a monoanionic bidentate ligand. The MWNTs/(pq)2Ir(N-phMA) film, MWNTs/Ru(bpy)3^2+ film and (pq)2Ir(N-phMA) directly modified glassy carbon electrode were fabricated; only the MWNTs/(pq)2Ir(N-phMA) film can produce steady ECL in the presence of tri-n-propylamine as a coreactant.展开更多
Precursors were prepared by solid state chemical reaction between LaCl_3 and C_2H_2O_4·2H_2O or NH_4HCO_3 at ambient temperature. Differential temperature analysis (DTA) and thermogravimetric analysis (TGA) were ...Precursors were prepared by solid state chemical reaction between LaCl_3 and C_2H_2O_4·2H_2O or NH_4HCO_3 at ambient temperature. Differential temperature analysis (DTA) and thermogravimetric analysis (TGA) were used to determine the decomposing temperature. Oxide (La_2O_3) was obtained by decomposing the precursor for about 2.5 h. X-ray diffraction (XRD), scanning electronic microscope (SEM) and ZETA potentiometer were respectively used to analyze the composition, morphology and size distribution of the products. The results show that La_2O_3 prepared by LaCl_3 and C_2H_2O_4·2H_2O is of ball-like shape and the diameter of particles (95%) is below 50 nm, while La_2O_3 prepared by LaCl_3 and NH_4HCO_3 is net-like.展开更多
In a preceding letter (2007 Opt. Lett. 32 554) we propose complex continuous wavelet transforms and found Laguerre-Gaussian mother wavelets family. In this work we present the inversion formula and Parseval theorem ...In a preceding letter (2007 Opt. Lett. 32 554) we propose complex continuous wavelet transforms and found Laguerre-Gaussian mother wavelets family. In this work we present the inversion formula and Parseval theorem for complex continuous wavelet transform by virtue of the entangled state representation, which makes the complex continuous wavelet transform theory complete. A new orthogonal property of mother wavelet in parameter space is revealed.展开更多
Here we review a new class of mixing rules (hat have extended range of mixtures and conditions that can now be described by equation of state models. One characteristic of these mixing rules is that they simultaneousl...Here we review a new class of mixing rules (hat have extended range of mixtures and conditions that can now be described by equation of state models. One characteristic of these mixing rules is that they simultaneously satisfy the boundary conditions of producing a second virial coefficient that is quadratic in mole fraction, and a free energy of mixing like that of an activity coefficient model at high density, though the mixing rule is itself independent of density. We show that using this mixing rule, various asymmetric, highly nonideal mixtures can be accurately described. One serendipitous result is that the parameters in this mixing rule model are almost independent of temperature, which allows accurate extrapolations of phase behavior to be made over large ranges of temperature and pressure.展开更多
The main subject of the report consists in showing positive course of Russian agriculture over the last years-entering the global market. That's why it is essential to make following steps to support manufactures aim...The main subject of the report consists in showing positive course of Russian agriculture over the last years-entering the global market. That's why it is essential to make following steps to support manufactures aiming them more actively at export: to develop export operations; to develop actively agro-industrial complex perspectives for entering the WTO; to ensure the food safety of agro-industrial complex while exporting the products; in the context of globalization Russian regions are entering more actively the global market as the relatively independent subjects of international economical relationships. The food safety of Russia-such condition of the state economy, when food independence of the country is provided, provision; physical and economic utility of food products is guaranteed by the state and corresponds to requirements of the legislation of the Russian Federation in safety and quality. Participation in the WTO gives to the country set of advantages in the decision food independence. In the world, the country and in region management of efficiency agriculture with a view of advancement to food safety, should be coordinated necessarily with food independence. State support of the Russian agro-industrial complex on the federal and regional levels when entering into the world market-is a factor of the formation of a new geopolitical status of Russia in the world arena, it is the new selection mechanism of the development of globalization processes in favor of the active participation of the agro-industrial complex of Russia in the world economy.展开更多
[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15c...[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .展开更多
In this work,the Fukui functions of the two ~2P resonance states of Be,a ~2P resonance state of Mg~–,and a ~2D resonance state of Ca~– have been determined.The trajectories of these resonance states,in conjunction w...In this work,the Fukui functions of the two ~2P resonance states of Be,a ~2P resonance state of Mg~–,and a ~2D resonance state of Ca~– have been determined.The trajectories of these resonance states,in conjunction with the complex rotation of the Hamiltonian,were used to determine their wave functions.The electron densities,Fukui functions,and values of the hyper-radius<r^2>were computed from these wave functions.The Fukui functions have negative regions in the valence shell in addition to the inner shell regions,indicating screening effects of the outer temporary electron.Selected configuration interactions with up to quadruple excitations were used along the trajectories and for computing the final wave function.Based on this data,the densities,Fukui functions,and<r^2>were calculated.展开更多
In this paper, we use the cellular automation model to imitate earthquake process and draw some conclusionsof general applicability. First, it is confirmed that earthquake process has some ordering characters, and it ...In this paper, we use the cellular automation model to imitate earthquake process and draw some conclusionsof general applicability. First, it is confirmed that earthquake process has some ordering characters, and it isshown that both the existence and their mutual arrangement of faults could obviously influence the overallcharacters of earthquake process. Then the characters of each stage of model evolution are explained withself-organized critical state theory. Finally, earthquake sequences produced by the models are analysed interms pf algorithmic complexity and the result shows that AC-values of algorithmic complexity could be usedto study earthquake process and evolution.展开更多
One new three-dimensional polymeric PbⅡ complex,[Pb3(CTA)2(H2 O)2]n·nH2O(1),(H3 CTA = cis,cis-1,3,5-cyclohexanetricarboxylic acid), has been synthesized. Single-crystal X-ray diffraction analyses reveal that com...One new three-dimensional polymeric PbⅡ complex,[Pb3(CTA)2(H2 O)2]n·nH2O(1),(H3 CTA = cis,cis-1,3,5-cyclohexanetricarboxylic acid), has been synthesized. Single-crystal X-ray diffraction analyses reveal that complex 1 has a three-dimensional architecture consisting of Pb2O2 dimeric building units, which shows two types of PbⅡ centers(eight-coordinated Pb(1),six-coordinated Pb(2) and Pb(3)). The eight-coordinated Pb(1) center possesses a stereochemically ‘inactive’ electron lone pair, and the coordination sphere is holodirected. However, the arrangement of oxygen atoms around Pb(2) and Pb(3) suggests a gap or hole in the coordination geometry. The stereo-chemically ‘active’ electron lone pairs of Pb(2) and Pb(3) possibly occupy these ‘holes’ and their coordination spheres are hemidirected. Its properties have been determined by FT-IR spectra, elemental analyses and thermogravimetric analyses(TGA). Solid-state luminescent properties of 1 also have been determined, indicating strong fluorescent emissions.展开更多
The title complex, Cl3SnCH2CH(CH3)CO2CH3L (1), was synthesized by the reaction of methyl 2-methyl-3-trichlorostannylpropionate with benzylmethylsulfoxide (L) in solid state at room temperature and readily underwent tr...The title complex, Cl3SnCH2CH(CH3)CO2CH3L (1), was synthesized by the reaction of methyl 2-methyl-3-trichlorostannylpropionate with benzylmethylsulfoxide (L) in solid state at room temperature and readily underwent transesterification into the corresponding analogues Cl3SnCH2CH(CH3)CO2RL when reacted with an alcohol ROH. The structural features of these compounds were described, and the possible mechanism of transesterification was suggested.展开更多
The influence of the lone pair of electrons in thallium complexes is analyzed using the bond valence sum method.Bond length data for metal-organic Tl complexes were obtained from the Cambridge Structural Database(CSD...The influence of the lone pair of electrons in thallium complexes is analyzed using the bond valence sum method.Bond length data for metal-organic Tl complexes were obtained from the Cambridge Structural Database(CSD),and problems with searching the CSD file for Tl complexes are discussed.The recommended R0 values for Tl(Ⅰ)-O of 2.162 ,Tl(Ⅲ)-O of 2.016 ,Tl(Ⅰ)-N of 2.286 ?,and for Tl(Ⅲ)-N of 2.014 used with b = 0.37 were derived from analyses of homoleptic Tl-O,Tl-N,and heteroleptic Tl-O and-N metal organic complexes.These R0 values can be used to assign correctly the oxidation state of Tl in complexes containing any combination of Tl-O or Tl-N bonds.Examples of questionable oxidation states for Tl complexes are given.The R0 value for Tl(Ⅲ)-Cl of 2.300 was also determined.展开更多
Solid state reactions between β diketones (HPMBP, HDBM) and LnAc 3· x H 2O(La,Nd: x =3/2;Tb: x =4) have been investigated at low heating temperature. Pure compounds of Ln(PMBP) 3 and Ln(DBM) 3 are obt...Solid state reactions between β diketones (HPMBP, HDBM) and LnAc 3· x H 2O(La,Nd: x =3/2;Tb: x =4) have been investigated at low heating temperature. Pure compounds of Ln(PMBP) 3 and Ln(DBM) 3 are obtained by solid state reaction, and characterized by elemental analysis, infrared radiation (IR),X ray diffraction (XRD) and photoacoustic spectra. The solid state reaction properties of β diketones and their influences on the structures of products are discussed.展开更多
This paper proceeds from the general case of the unsymmetric linearized multi-degrees of free- dom(MDOF)systems.By adopting the general complex modal theory of the state space,the response analysis for a sys- tem subj...This paper proceeds from the general case of the unsymmetric linearized multi-degrees of free- dom(MDOF)systems.By adopting the general complex modal theory of the state space,the response analysis for a sys- tem subjected to random excitation of the same source is carried out using as a kind of direct spectrum analysis method in frequency domain.With the input of power spectral density function given,the explicit expression of the power spectral density function matrix of the output response can be obtained.By taking Fourier inverse transform,the integrated expres- sions of the correlation function matrix and of the spectrum moment matrix are obtained.Comparing with the time domain method,this method enjoys the merit of visualization and avoids the procedure of transformation from the obtained re- sponse correlation function to be solved for the output spectrum utilizing Fourier transform.This paper has extended the application range of the traditional frequency domain analysis method.The mean square values and variety of statistical val- ues can be obtained conveniently.This method and the time domain method are different in approach but equally satisfac- tory in their results.展开更多
Tungsten dioxo complex WO 2(C 9H 6NO) 2 was obtained via the low temperature solid-state reaction of(NH 4) 2WS 4, 8-hydroxyquinoline(8-hq) and(CH 3) 4NI, and it was characterized by means of elemental analyse...Tungsten dioxo complex WO 2(C 9H 6NO) 2 was obtained via the low temperature solid-state reaction of(NH 4) 2WS 4, 8-hydroxyquinoline(8-hq) and(CH 3) 4NI, and it was characterized by means of elemental analyses, IR spectroscopy and X-ray diffraction analysis. The crystal of the title compound belongs to monoclinic, space group C2/c, with the crystal cell parameters: a=1.3316(3) nm, b=0.94444(19) nm, c=1.3485(3) nm, β=109.66(3)°, V=1.5970(6) nm 3, Z=6. The title compound possesses a supramolecular structure formed through hydrogen bonds and π-π stacking interactions. The third-order non-linear optical(NLO) properties of the title compound were also investigated. The third-order non-linear absorption coefficient α 2 and refractive index n 2 are 0.85×10 -11 m/W -1 and -1.5×10 -19 m 2/W, respectively. The third-order non-linear susceptibility χ (3) is 3.03×10 -13 esu for 3.8×10 -5 mol/L sample concentration.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.52125903)the China Postdoctoral Science Foundation(Grant No.2023M730367)the Fundamental Research Funds for Central Public Welfare Research Institutes of China(Grant No.CKSF2023323/YT).
文摘To investigate the long-term stability of deep rocks,a three-dimensional(3D)time-dependent model that accounts for excavation-induced damage and complex stress state is developed.This model comprises three main components:a 3D viscoplastic isotropic constitutive relation that considers excavation damage and complex stress state,a quantitative relationship between critical irreversible deformation and complex stress state,and evolution characteristics of strength parameters.The proposed model is implemented in a self-developed numerical code,i.e.CASRock.The reliability of the model is validated through experiments.It is indicated that the time-dependent fracturing potential index(xTFPI)at a given time during the attenuation creep stage shows a negative correlation with the extent of excavationinduced damage.The time-dependent fracturing process of rock demonstrates a distinct interval effect of the intermediate principal stress,thereby highlighting the 3D stress-dependent characteristic of the model.Finally,the influence of excavation-induced damage and intermediate principal stress on the time-dependent fracturing characteristics of the surrounding rocks around the tunnel is discussed.
基金Projects(41172276,51279155)supported by the National Natural Science Foundation of ChinaProjects(106-00X101,106-5X1205)supported by the Central Financial Funds for the Development of Characteristic Key Disciplines in Local University,China
文摘A series of numerical simulations of conventional and true triaxial tests for soft rock materials using the three-dimensional finite difference code FLAC3D were presented. A hexahedral element and a strain hardening/softening constitutive model based on the unified strength theory(UST) were used to simulate both the consolidated-undrained(CU) triaxial and the consolidated-drained(CD) true triaxial tests. Based on the results of the true triaxial tests simulation, the effect of the intermediate principal stress on the strength of soft rock was investigated. Finally, an example of an axial compression test for a hard rock pillar with a soft rock interlayer was analyzed using the two-dimensional finite difference code FLAC. The CD true triaxial test simulations for diatomaceous soft rock suggest the peak and residual strengths increase by 30% when the effect of the intermediate principal stress is taken into account. The axial compression for a rock pillar indicated the peak and residual strengths increase six-fold when the soft rock interlayer approached the vertical and the effect of the intermediate principal stress is taken into account.
基金supported by the Research Foundation of the National Natural Science Foundation of China(No.U1204209)the Major Program of the Natural Science of Anhui University(No.KJ2016SD52)+1 种基金the Key Program of the Natural Science of Anhui University for Young and Middle-aged Key Talent to Study in the Domestic(No.gxfx ZD2016097)Undergraduates Innovating Project(No.201510373083)
文摘Using DFT/TDDFT methods,the excited-state lifetimes of Ru(Ⅱ) polypyridyl complexes were computed accurately and the reason of Ru(Ⅱ) polypyridyl complexes with long excited-state lifetimes was explained by the electron-transfer distances and HOMO-LUMO gaps.Finally,the photovoltaic conversion efficiencies of complexes were predicted using DFT and docking methods.This work has provided methods of predicting the excited-state lifetimes and photovoltaic conversion efficiencies of Ru(Ⅱ) polypyridyl complexes.
文摘The state reconstruction problem is addressed for complex dynamical networks coupled with states and outputs respectively, in a noisy transmission channel. By using Lyapunov stability theory and H∞ performance, two schemes of state reconstruction are proposed for the complex dynamical networks with the nodes coupled by states and outputs respectively, and the estimation errors are convergent to zeros with H∞ performance index. A numerical simulation demonstrates the effectiveness of the proposed observers.
基金supported by the National Natural Science Foundation of China (No.20571033).
文摘The solid-state ECL behavior of a water-insoluble bis-cyclometalated (pq)2Ir(N-phMA) complex is presented, in which pq is a 2-phenylquinoline anion and N-phMA is N-phenyl methacrylamide, a monoanionic bidentate ligand. The MWNTs/(pq)2Ir(N-phMA) film, MWNTs/Ru(bpy)3^2+ film and (pq)2Ir(N-phMA) directly modified glassy carbon electrode were fabricated; only the MWNTs/(pq)2Ir(N-phMA) film can produce steady ECL in the presence of tri-n-propylamine as a coreactant.
文摘Precursors were prepared by solid state chemical reaction between LaCl_3 and C_2H_2O_4·2H_2O or NH_4HCO_3 at ambient temperature. Differential temperature analysis (DTA) and thermogravimetric analysis (TGA) were used to determine the decomposing temperature. Oxide (La_2O_3) was obtained by decomposing the precursor for about 2.5 h. X-ray diffraction (XRD), scanning electronic microscope (SEM) and ZETA potentiometer were respectively used to analyze the composition, morphology and size distribution of the products. The results show that La_2O_3 prepared by LaCl_3 and C_2H_2O_4·2H_2O is of ball-like shape and the diameter of particles (95%) is below 50 nm, while La_2O_3 prepared by LaCl_3 and NH_4HCO_3 is net-like.
基金supported by the National Natural Science Foundation of China (Grant No. 10775097)the Research Foundation of the Education Department of Jiangxi Province of China (Grant No. GJJ10097)
文摘In a preceding letter (2007 Opt. Lett. 32 554) we propose complex continuous wavelet transforms and found Laguerre-Gaussian mother wavelets family. In this work we present the inversion formula and Parseval theorem for complex continuous wavelet transform by virtue of the entangled state representation, which makes the complex continuous wavelet transform theory complete. A new orthogonal property of mother wavelet in parameter space is revealed.
文摘Here we review a new class of mixing rules (hat have extended range of mixtures and conditions that can now be described by equation of state models. One characteristic of these mixing rules is that they simultaneously satisfy the boundary conditions of producing a second virial coefficient that is quadratic in mole fraction, and a free energy of mixing like that of an activity coefficient model at high density, though the mixing rule is itself independent of density. We show that using this mixing rule, various asymmetric, highly nonideal mixtures can be accurately described. One serendipitous result is that the parameters in this mixing rule model are almost independent of temperature, which allows accurate extrapolations of phase behavior to be made over large ranges of temperature and pressure.
文摘The main subject of the report consists in showing positive course of Russian agriculture over the last years-entering the global market. That's why it is essential to make following steps to support manufactures aiming them more actively at export: to develop export operations; to develop actively agro-industrial complex perspectives for entering the WTO; to ensure the food safety of agro-industrial complex while exporting the products; in the context of globalization Russian regions are entering more actively the global market as the relatively independent subjects of international economical relationships. The food safety of Russia-such condition of the state economy, when food independence of the country is provided, provision; physical and economic utility of food products is guaranteed by the state and corresponds to requirements of the legislation of the Russian Federation in safety and quality. Participation in the WTO gives to the country set of advantages in the decision food independence. In the world, the country and in region management of efficiency agriculture with a view of advancement to food safety, should be coordinated necessarily with food independence. State support of the Russian agro-industrial complex on the federal and regional levels when entering into the world market-is a factor of the formation of a new geopolitical status of Russia in the world arena, it is the new selection mechanism of the development of globalization processes in favor of the active participation of the agro-industrial complex of Russia in the world economy.
基金Project supported by the National Natural Science Foundation of China
文摘[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .
文摘In this work,the Fukui functions of the two ~2P resonance states of Be,a ~2P resonance state of Mg~–,and a ~2D resonance state of Ca~– have been determined.The trajectories of these resonance states,in conjunction with the complex rotation of the Hamiltonian,were used to determine their wave functions.The electron densities,Fukui functions,and values of the hyper-radius<r^2>were computed from these wave functions.The Fukui functions have negative regions in the valence shell in addition to the inner shell regions,indicating screening effects of the outer temporary electron.Selected configuration interactions with up to quadruple excitations were used along the trajectories and for computing the final wave function.Based on this data,the densities,Fukui functions,and<r^2>were calculated.
文摘In this paper, we use the cellular automation model to imitate earthquake process and draw some conclusionsof general applicability. First, it is confirmed that earthquake process has some ordering characters, and it isshown that both the existence and their mutual arrangement of faults could obviously influence the overallcharacters of earthquake process. Then the characters of each stage of model evolution are explained withself-organized critical state theory. Finally, earthquake sequences produced by the models are analysed interms pf algorithmic complexity and the result shows that AC-values of algorithmic complexity could be usedto study earthquake process and evolution.
基金supported by the Fundamental Research Funds for the Central Universities(No.3122017071)Training Program of Innovation and Entrepreneurship for Undergraduates(No.201710059010)+1 种基金Open Project of Tianjin Key Lab Struct.&Performance Funct Mol(Tianjin Normal Univ.)National Natural Science Foundation of China(No.21501196)
文摘One new three-dimensional polymeric PbⅡ complex,[Pb3(CTA)2(H2 O)2]n·nH2O(1),(H3 CTA = cis,cis-1,3,5-cyclohexanetricarboxylic acid), has been synthesized. Single-crystal X-ray diffraction analyses reveal that complex 1 has a three-dimensional architecture consisting of Pb2O2 dimeric building units, which shows two types of PbⅡ centers(eight-coordinated Pb(1),six-coordinated Pb(2) and Pb(3)). The eight-coordinated Pb(1) center possesses a stereochemically ‘inactive’ electron lone pair, and the coordination sphere is holodirected. However, the arrangement of oxygen atoms around Pb(2) and Pb(3) suggests a gap or hole in the coordination geometry. The stereo-chemically ‘active’ electron lone pairs of Pb(2) and Pb(3) possibly occupy these ‘holes’ and their coordination spheres are hemidirected. Its properties have been determined by FT-IR spectra, elemental analyses and thermogravimetric analyses(TGA). Solid-state luminescent properties of 1 also have been determined, indicating strong fluorescent emissions.
文摘The title complex, Cl3SnCH2CH(CH3)CO2CH3L (1), was synthesized by the reaction of methyl 2-methyl-3-trichlorostannylpropionate with benzylmethylsulfoxide (L) in solid state at room temperature and readily underwent transesterification into the corresponding analogues Cl3SnCH2CH(CH3)CO2RL when reacted with an alcohol ROH. The structural features of these compounds were described, and the possible mechanism of transesterification was suggested.
文摘The influence of the lone pair of electrons in thallium complexes is analyzed using the bond valence sum method.Bond length data for metal-organic Tl complexes were obtained from the Cambridge Structural Database(CSD),and problems with searching the CSD file for Tl complexes are discussed.The recommended R0 values for Tl(Ⅰ)-O of 2.162 ,Tl(Ⅲ)-O of 2.016 ,Tl(Ⅰ)-N of 2.286 ?,and for Tl(Ⅲ)-N of 2.014 used with b = 0.37 were derived from analyses of homoleptic Tl-O,Tl-N,and heteroleptic Tl-O and-N metal organic complexes.These R0 values can be used to assign correctly the oxidation state of Tl in complexes containing any combination of Tl-O or Tl-N bonds.Examples of questionable oxidation states for Tl complexes are given.The R0 value for Tl(Ⅲ)-Cl of 2.300 was also determined.
文摘Solid state reactions between β diketones (HPMBP, HDBM) and LnAc 3· x H 2O(La,Nd: x =3/2;Tb: x =4) have been investigated at low heating temperature. Pure compounds of Ln(PMBP) 3 and Ln(DBM) 3 are obtained by solid state reaction, and characterized by elemental analysis, infrared radiation (IR),X ray diffraction (XRD) and photoacoustic spectra. The solid state reaction properties of β diketones and their influences on the structures of products are discussed.
基金The project is supported by National Natural Science Foundation of China and National Education Commission Science Foundation of China
文摘This paper proceeds from the general case of the unsymmetric linearized multi-degrees of free- dom(MDOF)systems.By adopting the general complex modal theory of the state space,the response analysis for a sys- tem subjected to random excitation of the same source is carried out using as a kind of direct spectrum analysis method in frequency domain.With the input of power spectral density function given,the explicit expression of the power spectral density function matrix of the output response can be obtained.By taking Fourier inverse transform,the integrated expres- sions of the correlation function matrix and of the spectrum moment matrix are obtained.Comparing with the time domain method,this method enjoys the merit of visualization and avoids the procedure of transformation from the obtained re- sponse correlation function to be solved for the output spectrum utilizing Fourier transform.This paper has extended the application range of the traditional frequency domain analysis method.The mean square values and variety of statistical val- ues can be obtained conveniently.This method and the time domain method are different in approach but equally satisfac- tory in their results.
基金the National Natural Science Foundation of China(No.2 0 2 710 2 1)
文摘Tungsten dioxo complex WO 2(C 9H 6NO) 2 was obtained via the low temperature solid-state reaction of(NH 4) 2WS 4, 8-hydroxyquinoline(8-hq) and(CH 3) 4NI, and it was characterized by means of elemental analyses, IR spectroscopy and X-ray diffraction analysis. The crystal of the title compound belongs to monoclinic, space group C2/c, with the crystal cell parameters: a=1.3316(3) nm, b=0.94444(19) nm, c=1.3485(3) nm, β=109.66(3)°, V=1.5970(6) nm 3, Z=6. The title compound possesses a supramolecular structure formed through hydrogen bonds and π-π stacking interactions. The third-order non-linear optical(NLO) properties of the title compound were also investigated. The third-order non-linear absorption coefficient α 2 and refractive index n 2 are 0.85×10 -11 m/W -1 and -1.5×10 -19 m 2/W, respectively. The third-order non-linear susceptibility χ (3) is 3.03×10 -13 esu for 3.8×10 -5 mol/L sample concentration.