A method is proposed to deal with the uncertain multiple attribute group decision making problems,where 2-dimension uncertain linguistic variables(2DULVs)are used as the reliable way for the experts to express their f...A method is proposed to deal with the uncertain multiple attribute group decision making problems,where 2-dimension uncertain linguistic variables(2DULVs)are used as the reliable way for the experts to express their fuzzy subjective evaluation information.Firstly,in order to measure the 2DULVs more accurately,a new method is proposed to compare two 2DULVs,called a score function,while a new function is defined to measure the distance between two 2DULVs.Secondly,two optimization models are established to determine the weight of experts and attributes based on the new distance formula and a weighted average operator is used to determine the comprehensive evaluation value of each alternative.Then,a score function is used to determine the ranking of the alternatives.Finally,the effectiveness of the proposed method is proved by an illustrated example.展开更多
The boundary element method(BEM)is a popular method for solving acoustic wave propagation problems,especially those in exterior domains,owing to its ease in handling radiation conditions at infinity.However,BEM models...The boundary element method(BEM)is a popular method for solving acoustic wave propagation problems,especially those in exterior domains,owing to its ease in handling radiation conditions at infinity.However,BEM models must meet the requirement of 6–10 elements per wavelength,using the conventional constant,linear,or quadratic elements.Therefore,a large storage size of memory and long solution time are often needed in solving higher-frequency problems.In this work,we propose two new types of enriched elements based on conventional constant boundary elements to improve the computational efficiency of the 2D acoustic BEM.The first one uses a plane wave expansion,which can be used to model scattering problems.The second one uses a special plane wave expansion,which can be used tomodel radiation problems.Five examples are investigated to showthe advantages of the enriched elements.Compared with the conventional constant elements,the new enriched elements can deliver results with the same accuracy and in less computational time.This improvement in the computational efficiency is more evident at higher frequencies(with the nondimensional wave numbers exceeding 100).The paper concludes with the potential of our proposed enriched elements and plans for their further improvement.展开更多
The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperat...The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.展开更多
Using the extension homogeneous balance method,we have obtained some new special types of soliton solutions of the (2+1)-dimensional KdV equation.Starting from the homogeneous balance method,one can obtain a nonlinear...Using the extension homogeneous balance method,we have obtained some new special types of soliton solutions of the (2+1)-dimensional KdV equation.Starting from the homogeneous balance method,one can obtain a nonlinear transformation to simple (2+1)-dimensional KdV equation into a linear partial differential equation and two bilinear partial differential equations.Usually,one can obtain only a kind of soliton-like solutions.In this letter,we find further some special types of the multisoliton solutions from the linear and bilinear partial differential equations.展开更多
The stability constants of Sb^5+with Cl−as well as thermodynamics of the Sb−S−Cl−H2O system were calculated.The stability constants of Sb5+with Cl−were obtained by theoretical calculations of the absorbance of a Sb5+-...The stability constants of Sb^5+with Cl−as well as thermodynamics of the Sb−S−Cl−H2O system were calculated.The stability constants of Sb5+with Cl−were obtained by theoretical calculations of the absorbance of a Sb5+-containing solution at different Cl^−concentrations,which was detected by spectrophotometric analysis at certain wavelengths of light(380 nm).The logarithmic values versus 10 of stability constants of Sb^5+with Cl−were 1.795,3.150,4.191,4.955,5.427 and 5.511,respectively,and partly filled the data gaps in the hydrometallurgy of antimony.The presence and distribution of pentavalent antimony compounds under different conditions were analyzed based on equilibrium calculations.Thermodynamic equilibrium calculations were performed for Sb−S−Cl−H2O system,which included the complex behavior of Sb with Cl,and the equilibrium equations of related reactions in this system were integrated into the potential−pH diagram.展开更多
An idea on interfacial equilibrium-potential differences () which are generated for the extraction of univalent metal picrate (MPic) and divalent ones (MPic2) by crown ethers (L) into high-polar diluents was improved....An idea on interfacial equilibrium-potential differences () which are generated for the extraction of univalent metal picrate (MPic) and divalent ones (MPic2) by crown ethers (L) into high-polar diluents was improved. These potentials were clarified with some experimental extraction-data reported before on the M = Ag(I), Ca(II), Sr(II) and Ba(II) extraction with 18-crown-6 ether (18C6) and benzo-18C6 into 1,2-dichloroethane (DCE) and nitrobenzene (NB). Consequently, it was demonstrated that the? values from the extraction-experimentally obtained logKD,Pic ones are in agreement with or close to those calculated from charge balance equations in many cases, where the symbol, KD,Pic, denotes an individual distribution constant of Pic﹣ into the DCE or NB phase. Also, it was experimentally shown that extraction constants based on the overall extraction equilibria do not virtually contain the? terms in their functional expressions.展开更多
A 2-dimension linguistic lattice implication algebra(2DL-LIA)can build a bridge between logical algebra and 2-dimension fuzzy linguistic information.In this paper,the notion of a Boolean element is proposed in a 2DL-L...A 2-dimension linguistic lattice implication algebra(2DL-LIA)can build a bridge between logical algebra and 2-dimension fuzzy linguistic information.In this paper,the notion of a Boolean element is proposed in a 2DL-LIA and some properties of Boolean elements are discussed.Then derivations on 2DL-LIAs are introduced and the related properties of derivations are investigated.Moreover,it proves that the derivations on 2DL-LIAs can be constructed by Boolean elements.展开更多
A new design method interleavers, 2-dimension interleavers, are proposed for interleave division multiple access (IDMA) systems. With a same interleaving rule named I', the row indices and column indices of a tradi...A new design method interleavers, 2-dimension interleavers, are proposed for interleave division multiple access (IDMA) systems. With a same interleaving rule named I', the row indices and column indices of a traditional block interleaving matrix are scrambled to obtain an interleaver, which is marked as the master interleaver. F is produced by a loworder PN sequence generator. Two ways are provided for generating different interleavers. One is that all interleavers are generated by the circular shifting master interleaver. The other is that different inter leavers are generated by different Ts. Besides, we prove that the minimum distance between two adjacent bits resulted from 2-dimension interleaves is much larger than that of other schemes, such as random interleavers, power interleavers, and shiffting interleaves. The simulation results show that 2-dimension interleavers can achieve much better performance with much less resource consumption than random interleavers in IDMA systems.展开更多
By using the extended homogeneous balance method, the localized coherent structures are studied. A nonlinear transformation was first established, and then the linearization form was obtained based on the extended hom...By using the extended homogeneous balance method, the localized coherent structures are studied. A nonlinear transformation was first established, and then the linearization form was obtained based on the extended homogeneous balance method for the higher order (2 + 1)-dimensional Broer-Kaup equations. Starting from this linearization form equation, a variable separation solution with the entrance of some arbitrary functions and some arbitrary parameters was constructed. The quite rich localized coherent structures were revealed. This method, which can be generalized to other (2 + I) -dimensional nonlinear evolution equation, is simple and powerful.展开更多
This paper stuides the elastic constants and some thermodynamic properties of Mg2SixSn1-x (x = 0, 0.25, 0.5, 0.75, 1) compounds by first-principles total energy calculations using the pseudo-potential plane-waves ap...This paper stuides the elastic constants and some thermodynamic properties of Mg2SixSn1-x (x = 0, 0.25, 0.5, 0.75, 1) compounds by first-principles total energy calculations using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation for the exchange and correlation potential. The elastic constants of Mg2SixSn1-x were calculated. It shows that, at 273 K, the elastic constants of Mg2Si and Mg2Sn are well consistent with previous experimental data. The isotropy decreases with increasing Sn content. The dependences of the elastic constants, the bulk modulus, the shear modulus and the Debye temperatures of Mg2Si and Mg2Si0.5Sn0.5 on pressure were discussed. Through the quasi-harmonic Debye model, in which phononic effects were considered, the specific heat capacities of Mg2SixSn1-x at constant volume and constant pressure were calculated. The calculated specific heat capacities are well consistent with the previous experimental data.展开更多
A simple method was deduced for calculat-ing optical constant, optical loss and transmittance per meter of hollow-core optical fiber using data analysis method, ge-ometerical optical and electromagnetic theory. The me...A simple method was deduced for calculat-ing optical constant, optical loss and transmittance per meter of hollow-core optical fiber using data analysis method, ge-ometerical optical and electromagnetic theory. The method was used to study the Na2O-ZnO-GeO2-SiO2-PbO and Sb2O3 sysem. The glasses have nr<1 region. When the core diameter ao is 0. 5mm, the hollow waveguides of the Sb2O3-containing . glass is predicted with minimum loss of 0. 8 dB/m at 940cm-1展开更多
In this paper,the bifurcation of solitary,kink,anti-kink,and periodic waves for (2+1)-dimension nonlinear dispersive long wave equation is studied by using the bifurcation theory of planar dynamical systems.Bifurca...In this paper,the bifurcation of solitary,kink,anti-kink,and periodic waves for (2+1)-dimension nonlinear dispersive long wave equation is studied by using the bifurcation theory of planar dynamical systems.Bifurcation parameter sets are shown,and under various parameter conditions,all exact explicit formulas of solitary travelling wave solutions and kink travelling wave solutions and periodic travelling wave solutions are listed.展开更多
TiO2 thin films were deposited on glass substrates by sputtering in a conventional rf magnetron sputtering system. X-ray diffraction pattern and transmission spectrum were measured. The curves of refraction index and ...TiO2 thin films were deposited on glass substrates by sputtering in a conventional rf magnetron sputtering system. X-ray diffraction pattern and transmission spectrum were measured. The curves of refraction index and extinction coefficient distributions as well as the thickness of films calculated from transmission spectrum were obtained. The optimization problem was also solved using a method based on a constrained nonlinear programming algorithm.展开更多
With the help of the variable-coefficient generalized projected Ricatti equation expansion method, we present exact solutions for the generalized (2+1)-dimensional nonlinear SchrSdinger equation with variable coeff...With the help of the variable-coefficient generalized projected Ricatti equation expansion method, we present exact solutions for the generalized (2+1)-dimensional nonlinear SchrSdinger equation with variable coefficients. These solutions include solitary wave solutions, soliton-like solutions and trigonometric function solutions. Among these solutions, some are found for the first time.展开更多
Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp (n=Q, 5), combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order po...Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp (n=Q, 5), combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.展开更多
The kinetics and mechanisms of H abstraction reaction between isoflurane and a CI atom have been investigated using DFT and G3(MP2) methods of theory. The geometrical structures of all species were optimized by the ...The kinetics and mechanisms of H abstraction reaction between isoflurane and a CI atom have been investigated using DFT and G3(MP2) methods of theory. The geometrical structures of all species were optimized by the wB97XD/6-311++G** method. Intrinsic reaction coordinate (IRC) analysis has been carried out for the reaction channels. Thermochemistry data have been obtained by utilizing the high accurate model chemistry method G3(MP2) combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for reaction channels analysis. Two channels were obtained, which correspond to P(1) and P(2). The rate constants for the two channels over a wide temperature range of 200-2000 K were also obtained. The results show that the barriers of P(1) and P(2) reaction channels are 50.36 and 50.34 kJ/mol, respectively, predicting that it exists two competitive channels. The calculated rate constant is in good agreement with the experiment value. Additionally, the results also show that the rate constants also increase from 1.85x10^-16 to 2.16x 10^12 cm3.moleculel.s-1 from 200 to 2000 K展开更多
China clay was employed as an adsorbent for the removal of Mg 2+ from water at pH 7.0 within the temperature range of 303~328 K. The linearity of the plots indicated Langmuir type isotherms. The reaction was ex...China clay was employed as an adsorbent for the removal of Mg 2+ from water at pH 7.0 within the temperature range of 303~328 K. The linearity of the plots indicated Langmuir type isotherms. The reaction was exothermic. A maximum removal of 35% was obtained at 0.50 mmol L -1 metal concentration and a pH of 7.0 at 303 K. The H + rel /Mg 2+ ads ratio changed from a fractional value to 2.5. Strong chemical bondings took place between oxygen atom of the surface and Mg 2+ , resulting in a surface complex species. Temperature had a significant effect on H + rel , and the stability constants also increased with increasing temperature.展开更多
The apparent 1^st order rate constant of photodegradation of formaldehyde by carbon containing TiO2 nanoparticles has been investigated by numerical integration of mass transfer equation with measured degradation degr...The apparent 1^st order rate constant of photodegradation of formaldehyde by carbon containing TiO2 nanoparticles has been investigated by numerical integration of mass transfer equation with measured degradation degree using a tubular photoreactor. The carbon containing TiO2 nanoparticles are synthesized by the oxidation of TiCl4 in propane/air flame CVD process with futile fraction up to 0.3 and carbon mass fractions up to 0.22, respectively. Thin TiO2 film is coated on the wall of the tubular reactor by sedimentation method. Effects of rutile mass fraction and carbon content have been examined on the apparent 1 ^st order rate constant and results show that, at 570ppm of formaldehyde loaded air stream, 80% relative humidity and about 100nm thin TiOa film, the 1^st order rate constant increases with increasing rutile mass fraction up to 0.3, occurs a maximum at the carbon content of about 5% by weight and is about 2.5 times of that at carbon content about zero or above 10%.展开更多
基金This work was supported by the Natural Science Foundation of Liaoning Province(2013020022).
文摘A method is proposed to deal with the uncertain multiple attribute group decision making problems,where 2-dimension uncertain linguistic variables(2DULVs)are used as the reliable way for the experts to express their fuzzy subjective evaluation information.Firstly,in order to measure the 2DULVs more accurately,a new method is proposed to compare two 2DULVs,called a score function,while a new function is defined to measure the distance between two 2DULVs.Secondly,two optimization models are established to determine the weight of experts and attributes based on the new distance formula and a weighted average operator is used to determine the comprehensive evaluation value of each alternative.Then,a score function is used to determine the ranking of the alternatives.Finally,the effectiveness of the proposed method is proved by an illustrated example.
基金the National Natural Science Foundation of China(https://www.nsfc.gov.cn/,Project No.11972179)the Natural Science Foundation of Guangdong Province(http://gdstc.gd.gov.cn/,No.2020A1515010685)the Department of Education of Guangdong Province(http://edu.gd.gov.cn/,No.2020ZDZX2008).
文摘The boundary element method(BEM)is a popular method for solving acoustic wave propagation problems,especially those in exterior domains,owing to its ease in handling radiation conditions at infinity.However,BEM models must meet the requirement of 6–10 elements per wavelength,using the conventional constant,linear,or quadratic elements.Therefore,a large storage size of memory and long solution time are often needed in solving higher-frequency problems.In this work,we propose two new types of enriched elements based on conventional constant boundary elements to improve the computational efficiency of the 2D acoustic BEM.The first one uses a plane wave expansion,which can be used to model scattering problems.The second one uses a special plane wave expansion,which can be used tomodel radiation problems.Five examples are investigated to showthe advantages of the enriched elements.Compared with the conventional constant elements,the new enriched elements can deliver results with the same accuracy and in less computational time.This improvement in the computational efficiency is more evident at higher frequencies(with the nondimensional wave numbers exceeding 100).The paper concludes with the potential of our proposed enriched elements and plans for their further improvement.
基金中国科学院资助项目,Scientific Research Foundation for Returned Overseas Chinese Scholars,Ministry of Education of China
文摘The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.
文摘Using the extension homogeneous balance method,we have obtained some new special types of soliton solutions of the (2+1)-dimensional KdV equation.Starting from the homogeneous balance method,one can obtain a nonlinear transformation to simple (2+1)-dimensional KdV equation into a linear partial differential equation and two bilinear partial differential equations.Usually,one can obtain only a kind of soliton-like solutions.In this letter,we find further some special types of the multisoliton solutions from the linear and bilinear partial differential equations.
基金Projects(51904048,51922108)supported by the National Natural Science Foundation of ChinaProject(2019JJ20031)supported by the Hunan Natural Science Foundation,ChinaProject(gjj170507)supported by the Scientific Research Foundation of Jiangxi Provincial Department of Education,China。
文摘The stability constants of Sb^5+with Cl−as well as thermodynamics of the Sb−S−Cl−H2O system were calculated.The stability constants of Sb5+with Cl−were obtained by theoretical calculations of the absorbance of a Sb5+-containing solution at different Cl^−concentrations,which was detected by spectrophotometric analysis at certain wavelengths of light(380 nm).The logarithmic values versus 10 of stability constants of Sb^5+with Cl−were 1.795,3.150,4.191,4.955,5.427 and 5.511,respectively,and partly filled the data gaps in the hydrometallurgy of antimony.The presence and distribution of pentavalent antimony compounds under different conditions were analyzed based on equilibrium calculations.Thermodynamic equilibrium calculations were performed for Sb−S−Cl−H2O system,which included the complex behavior of Sb with Cl,and the equilibrium equations of related reactions in this system were integrated into the potential−pH diagram.
文摘An idea on interfacial equilibrium-potential differences () which are generated for the extraction of univalent metal picrate (MPic) and divalent ones (MPic2) by crown ethers (L) into high-polar diluents was improved. These potentials were clarified with some experimental extraction-data reported before on the M = Ag(I), Ca(II), Sr(II) and Ba(II) extraction with 18-crown-6 ether (18C6) and benzo-18C6 into 1,2-dichloroethane (DCE) and nitrobenzene (NB). Consequently, it was demonstrated that the? values from the extraction-experimentally obtained logKD,Pic ones are in agreement with or close to those calculated from charge balance equations in many cases, where the symbol, KD,Pic, denotes an individual distribution constant of Pic﹣ into the DCE or NB phase. Also, it was experimentally shown that extraction constants based on the overall extraction equilibria do not virtually contain the? terms in their functional expressions.
基金Supported by the National Natural Science Foundation of China(11501523,61673320)。
文摘A 2-dimension linguistic lattice implication algebra(2DL-LIA)can build a bridge between logical algebra and 2-dimension fuzzy linguistic information.In this paper,the notion of a Boolean element is proposed in a 2DL-LIA and some properties of Boolean elements are discussed.Then derivations on 2DL-LIAs are introduced and the related properties of derivations are investigated.Moreover,it proves that the derivations on 2DL-LIAs can be constructed by Boolean elements.
基金supported by the National Key Lab. Research Foundation of China under Grant No.2007CB310604
文摘A new design method interleavers, 2-dimension interleavers, are proposed for interleave division multiple access (IDMA) systems. With a same interleaving rule named I', the row indices and column indices of a traditional block interleaving matrix are scrambled to obtain an interleaver, which is marked as the master interleaver. F is produced by a loworder PN sequence generator. Two ways are provided for generating different interleavers. One is that all interleavers are generated by the circular shifting master interleaver. The other is that different inter leavers are generated by different Ts. Besides, we prove that the minimum distance between two adjacent bits resulted from 2-dimension interleaves is much larger than that of other schemes, such as random interleavers, power interleavers, and shiffting interleaves. The simulation results show that 2-dimension interleavers can achieve much better performance with much less resource consumption than random interleavers in IDMA systems.
文摘By using the extended homogeneous balance method, the localized coherent structures are studied. A nonlinear transformation was first established, and then the linearization form was obtained based on the extended homogeneous balance method for the higher order (2 + 1)-dimensional Broer-Kaup equations. Starting from this linearization form equation, a variable separation solution with the entrance of some arbitrary functions and some arbitrary parameters was constructed. The quite rich localized coherent structures were revealed. This method, which can be generalized to other (2 + I) -dimensional nonlinear evolution equation, is simple and powerful.
基金supported by the National Natural Science Foundation of China(Grant No 50504002)China Postdoctoral Science Foundation(Grant No 20060390030)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry,China
文摘This paper stuides the elastic constants and some thermodynamic properties of Mg2SixSn1-x (x = 0, 0.25, 0.5, 0.75, 1) compounds by first-principles total energy calculations using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation for the exchange and correlation potential. The elastic constants of Mg2SixSn1-x were calculated. It shows that, at 273 K, the elastic constants of Mg2Si and Mg2Sn are well consistent with previous experimental data. The isotropy decreases with increasing Sn content. The dependences of the elastic constants, the bulk modulus, the shear modulus and the Debye temperatures of Mg2Si and Mg2Si0.5Sn0.5 on pressure were discussed. Through the quasi-harmonic Debye model, in which phononic effects were considered, the specific heat capacities of Mg2SixSn1-x at constant volume and constant pressure were calculated. The calculated specific heat capacities are well consistent with the previous experimental data.
文摘A simple method was deduced for calculat-ing optical constant, optical loss and transmittance per meter of hollow-core optical fiber using data analysis method, ge-ometerical optical and electromagnetic theory. The method was used to study the Na2O-ZnO-GeO2-SiO2-PbO and Sb2O3 sysem. The glasses have nr<1 region. When the core diameter ao is 0. 5mm, the hollow waveguides of the Sb2O3-containing . glass is predicted with minimum loss of 0. 8 dB/m at 940cm-1
基金Supported by the National Natural Science Foundation of China (10871206)Program for Excellent Talents in Guangxi Higher Education Institutions
文摘In this paper,the bifurcation of solitary,kink,anti-kink,and periodic waves for (2+1)-dimension nonlinear dispersive long wave equation is studied by using the bifurcation theory of planar dynamical systems.Bifurcation parameter sets are shown,and under various parameter conditions,all exact explicit formulas of solitary travelling wave solutions and kink travelling wave solutions and periodic travelling wave solutions are listed.
文摘TiO2 thin films were deposited on glass substrates by sputtering in a conventional rf magnetron sputtering system. X-ray diffraction pattern and transmission spectrum were measured. The curves of refraction index and extinction coefficient distributions as well as the thickness of films calculated from transmission spectrum were obtained. The optimization problem was also solved using a method based on a constrained nonlinear programming algorithm.
基金Supported by the Science Research Foundation of Zhanjiang Normal University(L0803)
文摘With the help of the variable-coefficient generalized projected Ricatti equation expansion method, we present exact solutions for the generalized (2+1)-dimensional nonlinear SchrSdinger equation with variable coefficients. These solutions include solitary wave solutions, soliton-like solutions and trigonometric function solutions. Among these solutions, some are found for the first time.
基金Supported by the Start-Up Funds of Xi’an Polytechnic University under Grant No BS1211the Scientific Research Program Funded by Shaanxi Provincial Education Department under Grant No 2013JK0679
文摘Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp (n=Q, 5), combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.
基金financed by the Natural Science Foundation of Shaanxi Province(2014JM2046,2013JQ2027)the Special Natural Science Foundation of Science and Technology Bureau of Xi’an City Government(CXY1443WL03,CXY1352WL19 and CXY1352WL20)+1 种基金National Science Foundation of China(21303135)the Industrial research project of Science and Technology Department of Shaanxi Province(2013K09-25)
文摘The kinetics and mechanisms of H abstraction reaction between isoflurane and a CI atom have been investigated using DFT and G3(MP2) methods of theory. The geometrical structures of all species were optimized by the wB97XD/6-311++G** method. Intrinsic reaction coordinate (IRC) analysis has been carried out for the reaction channels. Thermochemistry data have been obtained by utilizing the high accurate model chemistry method G3(MP2) combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for reaction channels analysis. Two channels were obtained, which correspond to P(1) and P(2). The rate constants for the two channels over a wide temperature range of 200-2000 K were also obtained. The results show that the barriers of P(1) and P(2) reaction channels are 50.36 and 50.34 kJ/mol, respectively, predicting that it exists two competitive channels. The calculated rate constant is in good agreement with the experiment value. Additionally, the results also show that the rate constants also increase from 1.85x10^-16 to 2.16x 10^12 cm3.moleculel.s-1 from 200 to 2000 K
文摘China clay was employed as an adsorbent for the removal of Mg 2+ from water at pH 7.0 within the temperature range of 303~328 K. The linearity of the plots indicated Langmuir type isotherms. The reaction was exothermic. A maximum removal of 35% was obtained at 0.50 mmol L -1 metal concentration and a pH of 7.0 at 303 K. The H + rel /Mg 2+ ads ratio changed from a fractional value to 2.5. Strong chemical bondings took place between oxygen atom of the surface and Mg 2+ , resulting in a surface complex species. Temperature had a significant effect on H + rel , and the stability constants also increased with increasing temperature.
文摘The apparent 1^st order rate constant of photodegradation of formaldehyde by carbon containing TiO2 nanoparticles has been investigated by numerical integration of mass transfer equation with measured degradation degree using a tubular photoreactor. The carbon containing TiO2 nanoparticles are synthesized by the oxidation of TiCl4 in propane/air flame CVD process with futile fraction up to 0.3 and carbon mass fractions up to 0.22, respectively. Thin TiO2 film is coated on the wall of the tubular reactor by sedimentation method. Effects of rutile mass fraction and carbon content have been examined on the apparent 1 ^st order rate constant and results show that, at 570ppm of formaldehyde loaded air stream, 80% relative humidity and about 100nm thin TiOa film, the 1^st order rate constant increases with increasing rutile mass fraction up to 0.3, occurs a maximum at the carbon content of about 5% by weight and is about 2.5 times of that at carbon content about zero or above 10%.