Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively ...Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively studied over the past few decades,there has been limited research on the construction of almost optimal five-valued spectra vectorial Boolean functions.In this paper,we present a construction method for even-variable 2-output almost optimal five-valued spectra balanced Boolean functions,whose Walsh spectra values belong to the set{0,±2^(n/2),±2^(n/2+1)},at the same time,we discuss the existence of sufficient conditions in the construction.Additionally,this paper presents a novel construction method for balanced single-output Boolean functions with even variables featuring a special five-valued spectral structure,whose Walsh spectra values are constrained to the set{0,±2^(n/2),±3·2^(n/2)}.These functions provide new canonical examples for the study of Boolean function spectral theory.展开更多
Equilibrium structures and infrared spectra of four typical molecular models of coal have been studied by density functional calculations. Combining theoretical calculations on the coal models with experimental FT-IR ...Equilibrium structures and infrared spectra of four typical molecular models of coal have been studied by density functional calculations. Combining theoretical calculations on the coal models with experimental FT-IR spectra of selected low rank perhydrous coals, a plausible molecular representation for this kind of coals was proposed, and its predicted IR spectra reasonably match the experimental observation. Calculations indicate that the cleavage of the C-C bridge bond for the coal structures considered here occurs at about 540 ℃ and the C-O ether bridge bond may break under temperature ranging from 500 to 600 ℃for the aryl-CH2-O-CH2-aryl ether bond or from 200 to 300 ℃ for the aryl-CH2-O-aryl ether bond, showing remarkable effect of the local structural environment. The coal model containing the carboxyl group may release CO2 at about 300 ℃ through the decarboxylation with a barrier of 69 kcal/mol.展开更多
When imaging ocean surface waves by X-band marine radar, the radar backscatter from the sea surface is modulated by the long surface gravity waves. The modulation transfer function （MTF） comprises tilt, hydrodynamic...When imaging ocean surface waves by X-band marine radar, the radar backscatter from the sea surface is modulated by the long surface gravity waves. The modulation transfer function （MTF） comprises tilt, hydrodynamic, and shadowing modulations. A conventional linear MTF was derived using HH-polarized radar observations under conditions of deep water. In this study, we propose a new quadratic polynomial MTF based on W-polarized radar measurements taken from heterogeneous nearshore wave fields. This new MTF is obtained using a radar-observed image spectrum and in situ buoy-measured wave frequency spectrum. We validate the MTF by comparing peak and mean wave periods retrieved from X-band marine radar image sequences with those measured by the buoy. It is shown that the retrieval accuracies of peak and mean wave periods of the new MTF are better than the conventional MTF. The results also show that the bias and root mean square errors of the peak and mean wave periods of the new MTF are 0.05 and 0.88 s, and 0.32 and 0.53 s, respectively, while those of the conventional MTF are 0.61 and 0.98 s, and 1.39 and 1.48 s, respectively. Moreover, it is also shown that the retrieval results are insensitive to the coefficients in the proposed MTF.展开更多
We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional t...We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G＊ level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain.展开更多
This paper calculates the molecular structures, infrared, Raman, circular dichroism spectra and optical rotatory powers of some hydrogen-bonded supramolecular systems as a cyclic water trimer, （H2O）3 and its pyramid...This paper calculates the molecular structures, infrared, Raman, circular dichroism spectra and optical rotatory powers of some hydrogen-bonded supramolecular systems as a cyclic water trimer, （H2O）3 and its pyramidal halide complexes, X- （H2O）3 （X= F, Cl, Br, I） with the gradient-corrected density functional theory method at the B3LYP/6- 311＋＋G（2d,2p） and B3LYP/Aug-cc-pVTZ levels. It finds that the complexation of halide anions with the water trimer can efficiently modulate the chirally optical behaviors. The calculated vibrational circular dichroism spectrum illuminates that the vibrational rotational strength of S（＋） （H2O）3 mostly originates from the O-H rocking modes, whereas chirality of S（-）-X-（H2O）3 （X = F, Cl, Br, I） has its important origin in the O-H stretching modes. The calculated optical rotatory power demonstrates that S（＋） （H2O）3 and S（＋）-F-（H2O）3 are positively chiral, whereas S（-）-X-（H2O）3 （X=Cl, Br, I） are negatively chiral. With the polarizable continuum model, calculated bulk solvent effect in the solvents water and carbontetrachloride and argon shows that the positive chirality of S（＋）-（H2O）3 is enhanced and the negative chirality of S（-）-X-（H2O）3 （X=Cl, Br, I） and the positive chirality of S（＋）-F-（H2O）3 are reduced with an augmentation of the solvent dielectric constant.展开更多
The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a freque...The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a frequency-doubled （λ= 532 nm） Nd：YAG pulsed nanosecond laser. An effective density functional theory model was built to reveal the variation of bandgap energy influenced by thermal stress after laser irradiation. Experimental results establish correlation between the thermal stress and the shift of transverse optical peak in Raman spectroscopy and suggest that the relatively greater shift of the transverse optical （TO） peak can produce higher stress. The highest crystalline fraction （84.5%） is obtained in the optimized laser energy density （1000 mJ/cm2） with a considerable stress release. The absorption edge energy measured by the UV- visible spectra is in fairly good agreement with the bandgap energy in the density functional theory （DFT） simulation.展开更多
We present a variational density-functional perturbation theory （DFPT） to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and ...We present a variational density-functional perturbation theory （DFPT） to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states （DOS） of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.展开更多
目的:探讨Spectra双脉冲激光祛斑术对黄褐斑患者抗氧化功能、甲皱微循环的影响。方法:105例黄褐斑患者采用随机数字表法分为观察组(n=53)和对照组(n=52),对照组接受常规治疗,观察组在常规治疗的基础上接受Spectra双脉冲激光祛斑术治疗...目的:探讨Spectra双脉冲激光祛斑术对黄褐斑患者抗氧化功能、甲皱微循环的影响。方法:105例黄褐斑患者采用随机数字表法分为观察组(n=53)和对照组(n=52),对照组接受常规治疗,观察组在常规治疗的基础上接受Spectra双脉冲激光祛斑术治疗。比较两组疗效,治疗后血清氧化应激指标、甲皱微循环积分、生活质量改善情况及患者美观满意度。结果:观察组总有效率为92.45%,显著高于对照组的76.92%(P<0.05);治疗后,两组超氧化物歧化酶(Super oxide dismutase,SOD)水平明显升高,而丙二醛(Malondialdehyde,MDA)、一氧化氮(Nitric oxide,NO)水平、甲皱微循环积分(血流速度、管袢形态、袢周状态及总积分)、黄褐斑生活质量评分(Melasma quality of life scale,MelasQOL)及皮肤病生活质量指数(Dermatology life quality index,DLQI)明显降低(P<0.05),且观察组SOD水平显著高于对照组,MDA、NO水平、甲皱微循环积分、MelasQOL评分、DLQI指数均显著低于对照组(P<0.05);观察组美观满意度为90.57%,优于对照组的71.15%(P<0.05)。结论:采用Spectra双脉冲激光祛斑术治疗黄褐斑,能通过调节患者SOD、MDA、NO水平,增强其抗氧化功能,促进甲皱微循环改善,继而提高治疗效果,改善患者生活质量,有较高的临床应用价值。展开更多
The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G＊ level towards herbicidal monosulfuron using density functional theory.The computed results showed that the intramolecular...The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G＊ level towards herbicidal monosulfuron using density functional theory.The computed results showed that the intramolecular hydrogen bond N-H…N can stabilize the molecule.IR spectra,Raman spectra and thermodynamic properties under different temperatures were also obtained.The first vertical excited state electronic transition energy was calculated by time-dependent density function theory,and absorption wavelength of the lowest energy excitation was obtained at 339.59 nm,belonging to the near UV.These results provided the basis for studies on compound＇s structure-activity relationship.展开更多
We use a recently defined quantum spectral function and apply the method of closed-orbit theory to the 2D circular billiard system. The quantum spectra contain rich information of all classical orbits connecting two a...We use a recently defined quantum spectral function and apply the method of closed-orbit theory to the 2D circular billiard system. The quantum spectra contain rich information of all classical orbits connecting two arbitrary points in the well. We study the correspondence between quantum spectra and classical orbits in the circular, 1/2 circular and 1/4 circular wells using the analytic and numerical methods. We find that the peak positions in the Fourier- transformed quantum spectra match accurately with the lengths of the classical orbits. These examples show evidently that semi-classlcal method provides a bridge between quantum and classical mechanics.展开更多
Oxalyl chloride is a highly toxic and caustic substance, which widely exists in human production and life as a kind of volatile organic compound. Based on the density functional theory B3 LYP at 6-311++G(d, p) level, ...Oxalyl chloride is a highly toxic and caustic substance, which widely exists in human production and life as a kind of volatile organic compound. Based on the density functional theory B3 LYP at 6-311++G(d, p) level, the influences of external electric field on the bond length, bond energy, dipole moment and dissociation mechanism are optimized. The results indicate that the C_1–Cl_3 bond length increases while the C_4–Cl_6 bond decreases. At the same time, the carbon-carbon bond length gradually increases with the increase of electric field. The total energy decreases while the dipole moment gradually increases with the increase of electric field. In the infrared spectra, the vibration frequency of the carbon-chlorine(C_4–Cl_6) bond decreases while the vibration frequency of the carbon-oxygen bond increases. In the ultraviolet-visible spectra, the wavelength of the strongest absorption peak increases as the external electric field increases and shows an observable red shift phenomenon. Additionally, single point energies of oxalyl chloride along the carbon-carbon bond are scanned with the equation-of-motion coupled cluster method restricted to single and double excitations(EOM-CCSD) method and the potential energy curves under different external electric fields are obtained. The dissociation barrier in potential energy curve decreases because of the breakage of carbon-carbon bond with the increase of external electric field. These results provide reference for further researches on the properties of oxalyl chloride and offer a theoretical basis for the study of oxalyl chloride degradation.展开更多
The multisublattice Green＇s function technique is applied to study the magnetic properties of a mixed spin-2 and spin-5/2 Heisenberg ferrimagnetic system on a two-dimensional honeycomb lattice. The role of the differ...The multisublattice Green＇s function technique is applied to study the magnetic properties of a mixed spin-2 and spin-5/2 Heisenberg ferrimagnetic system on a two-dimensional honeycomb lattice. The role of the different interactions in the Hamiltonian is explored. When only the nearest-neighbor interaction and the single-ion anisotropy are included, our results indicate that there are compensation points at finite temperatures. When the next-nearest-neighbor interaction exceeds a minimum value that depends on the other parameters in the Hamiltonian, the compensation point disappears. The next-nearest-neighbor interaction has the effect of changing the compensation temperature.展开更多
In mining, reservoir impoundment and hydraulic fracturing exploitation, the induced microseismic clusters may present complex waveforms at receivers since the individual events generally arrive very close. And the rou...In mining, reservoir impoundment and hydraulic fracturing exploitation, the induced microseismic clusters may present complex waveforms at receivers since the individual events generally arrive very close. And the routine methods for arrival picking are insufficiently efficient due to these strong influences. Here, we modified the empirical green function method and applied it to extract the green functions and the radiation coefficients of microseismic events with the largest energy in clusters.Multiple-channel records were used to estimate an "average" source spectrum and then the "average" source wavelet was removed from the records by deconvolution. We applied this method to the real data,and the result indicated clear improvement in extracting the dominant event of the clusters.展开更多
This work deals with quantitative analysis of multicomponent mud logging gas based on infrared spectra. An accurate analysis method is proposed by combining a genetic algorithm(GA) and a radial basis function neural n...This work deals with quantitative analysis of multicomponent mud logging gas based on infrared spectra. An accurate analysis method is proposed by combining a genetic algorithm(GA) and a radial basis function neural network(RBFNN).The GA is used to screen the infrared spectrum of the mixed gas, while the selected spectral region is used as the input of the RBFNN to establish a calibration model to quantitatively analyze the components of logging gas. The analysis results demonstrate that the proposed GA-RBFNN performs better than FS-RBFNN and ES-RBFNN, and our proposed method is feasible.展开更多
基金National Natural Science Foundation of China(62272360)。
文摘Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively studied over the past few decades,there has been limited research on the construction of almost optimal five-valued spectra vectorial Boolean functions.In this paper,we present a construction method for even-variable 2-output almost optimal five-valued spectra balanced Boolean functions,whose Walsh spectra values belong to the set{0,±2^(n/2),±2^(n/2+1)},at the same time,we discuss the existence of sufficient conditions in the construction.Additionally,this paper presents a novel construction method for balanced single-output Boolean functions with even variables featuring a special five-valued spectral structure,whose Walsh spectra values are constrained to the set{0,±2^(n/2),±3·2^(n/2)}.These functions provide new canonical examples for the study of Boolean function spectral theory.
基金supported by the Ministry of Science and Technology (2012CB214900 and 2011CB808504)the National Science Foundation of China (21133007)
文摘Equilibrium structures and infrared spectra of four typical molecular models of coal have been studied by density functional calculations. Combining theoretical calculations on the coal models with experimental FT-IR spectra of selected low rank perhydrous coals, a plausible molecular representation for this kind of coals was proposed, and its predicted IR spectra reasonably match the experimental observation. Calculations indicate that the cleavage of the C-C bridge bond for the coal structures considered here occurs at about 540 ℃ and the C-O ether bridge bond may break under temperature ranging from 500 to 600 ℃for the aryl-CH2-O-CH2-aryl ether bond or from 200 to 300 ℃ for the aryl-CH2-O-aryl ether bond, showing remarkable effect of the local structural environment. The coal model containing the carboxyl group may release CO2 at about 300 ℃ through the decarboxylation with a barrier of 69 kcal/mol.
基金Supported by the National High Technology Research and Development Program of China(863 Program)(No.2013AA09A505)the National Natural Science Foundation of China(Nos.41076119,41176160,41476158)+4 种基金the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)the Natural Science Youth Foundation of Jiangsu Province(No.BK2012467)the Natural Science State Key Foundation of Jiangsu Province(No.BK2011008)the National Natural Science Youth Foundation of China(No.41206171)the Startup Foundation for Introducing Talent of Nanjing University of Information Science and Technology(No.S8113078001)
文摘When imaging ocean surface waves by X-band marine radar, the radar backscatter from the sea surface is modulated by the long surface gravity waves. The modulation transfer function （MTF） comprises tilt, hydrodynamic, and shadowing modulations. A conventional linear MTF was derived using HH-polarized radar observations under conditions of deep water. In this study, we propose a new quadratic polynomial MTF based on W-polarized radar measurements taken from heterogeneous nearshore wave fields. This new MTF is obtained using a radar-observed image spectrum and in situ buoy-measured wave frequency spectrum. We validate the MTF by comparing peak and mean wave periods retrieved from X-band marine radar image sequences with those measured by the buoy. It is shown that the retrieval accuracies of peak and mean wave periods of the new MTF are better than the conventional MTF. The results also show that the bias and root mean square errors of the peak and mean wave periods of the new MTF are 0.05 and 0.88 s, and 0.32 and 0.53 s, respectively, while those of the conventional MTF are 0.61 and 0.98 s, and 1.39 and 1.48 s, respectively. Moreover, it is also shown that the retrieval results are insensitive to the coefficients in the proposed MTF.
基金supported by the National Natural Science Foundation of China(Grant Nos.10974067 and 11104107)the Program of Jilin Province Science and Technology Department,China(Grant Nos.20090534 and 20101508)the China Postdoctoral Science Foundation,China(Grant No.20110491320)
文摘We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G＊ level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain.
基金Project supported by the Scientific Foundation of Education Department of Yunnan Province of China (Grant No. 07Z11621)the Innovation Foundation for New Researchers in Dali University (Grant No. KY421040)the National Natural Science Foundation of China (Grant No. 20573114)
文摘This paper calculates the molecular structures, infrared, Raman, circular dichroism spectra and optical rotatory powers of some hydrogen-bonded supramolecular systems as a cyclic water trimer, （H2O）3 and its pyramidal halide complexes, X- （H2O）3 （X= F, Cl, Br, I） with the gradient-corrected density functional theory method at the B3LYP/6- 311＋＋G（2d,2p） and B3LYP/Aug-cc-pVTZ levels. It finds that the complexation of halide anions with the water trimer can efficiently modulate the chirally optical behaviors. The calculated vibrational circular dichroism spectrum illuminates that the vibrational rotational strength of S（＋） （H2O）3 mostly originates from the O-H rocking modes, whereas chirality of S（-）-X-（H2O）3 （X = F, Cl, Br, I） has its important origin in the O-H stretching modes. The calculated optical rotatory power demonstrates that S（＋） （H2O）3 and S（＋）-F-（H2O）3 are positively chiral, whereas S（-）-X-（H2O）3 （X=Cl, Br, I） are negatively chiral. With the polarizable continuum model, calculated bulk solvent effect in the solvents water and carbontetrachloride and argon shows that the positive chirality of S（＋）-（H2O）3 is enhanced and the negative chirality of S（-）-X-（H2O）3 （X=Cl, Br, I） and the positive chirality of S（＋）-F-（H2O）3 are reduced with an augmentation of the solvent dielectric constant.
基金Project supported by the Shanghai Leading Academic Disciplines,China(Grant No.S30107)
文摘The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a frequency-doubled （λ= 532 nm） Nd：YAG pulsed nanosecond laser. An effective density functional theory model was built to reveal the variation of bandgap energy influenced by thermal stress after laser irradiation. Experimental results establish correlation between the thermal stress and the shift of transverse optical peak in Raman spectroscopy and suggest that the relatively greater shift of the transverse optical （TO） peak can produce higher stress. The highest crystalline fraction （84.5%） is obtained in the optimized laser energy density （1000 mJ/cm2） with a considerable stress release. The absorption edge energy measured by the UV- visible spectra is in fairly good agreement with the bandgap energy in the density functional theory （DFT） simulation.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.50971101 and 51074127)the Research Fund of the State Key Laboratory of Solidification Processing(NPU)of China(Grant No.SKLSP201010)
文摘We present a variational density-functional perturbation theory （DFPT） to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states （DOS） of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.
文摘目的:探讨Spectra双脉冲激光祛斑术对黄褐斑患者抗氧化功能、甲皱微循环的影响。方法:105例黄褐斑患者采用随机数字表法分为观察组(n=53)和对照组(n=52),对照组接受常规治疗,观察组在常规治疗的基础上接受Spectra双脉冲激光祛斑术治疗。比较两组疗效,治疗后血清氧化应激指标、甲皱微循环积分、生活质量改善情况及患者美观满意度。结果:观察组总有效率为92.45%,显著高于对照组的76.92%(P<0.05);治疗后,两组超氧化物歧化酶(Super oxide dismutase,SOD)水平明显升高,而丙二醛(Malondialdehyde,MDA)、一氧化氮(Nitric oxide,NO)水平、甲皱微循环积分(血流速度、管袢形态、袢周状态及总积分)、黄褐斑生活质量评分(Melasma quality of life scale,MelasQOL)及皮肤病生活质量指数(Dermatology life quality index,DLQI)明显降低(P<0.05),且观察组SOD水平显著高于对照组,MDA、NO水平、甲皱微循环积分、MelasQOL评分、DLQI指数均显著低于对照组(P<0.05);观察组美观满意度为90.57%,优于对照组的71.15%(P<0.05)。结论:采用Spectra双脉冲激光祛斑术治疗黄褐斑,能通过调节患者SOD、MDA、NO水平,增强其抗氧化功能,促进甲皱微循环改善,继而提高治疗效果,改善患者生活质量,有较高的临床应用价值。
基金Sponsored by the Youth Foundation for Natural Science from the Sichuan Provincial Education Department (No. 07ZB080)
文摘The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G＊ level towards herbicidal monosulfuron using density functional theory.The computed results showed that the intramolecular hydrogen bond N-H…N can stabilize the molecule.IR spectra,Raman spectra and thermodynamic properties under different temperatures were also obtained.The first vertical excited state electronic transition energy was calculated by time-dependent density function theory,and absorption wavelength of the lowest energy excitation was obtained at 339.59 nm,belonging to the near UV.These results provided the basis for studies on compound＇s structure-activity relationship.
文摘We use a recently defined quantum spectral function and apply the method of closed-orbit theory to the 2D circular billiard system. The quantum spectra contain rich information of all classical orbits connecting two arbitrary points in the well. We study the correspondence between quantum spectra and classical orbits in the circular, 1/2 circular and 1/4 circular wells using the analytic and numerical methods. We find that the peak positions in the Fourier- transformed quantum spectra match accurately with the lengths of the classical orbits. These examples show evidently that semi-classlcal method provides a bridge between quantum and classical mechanics.
基金This project was supported by the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province of China(No.18KJA140002)National Natural Science Foundation of China(Nos.11564040,21763027)+1 种基金Postgraduate Research&Practice Innovation Program of Jiangsu Province(No.KYCX18_1015)Undergraduate Training Program for Innovation and Entrepreneurship(Nos.201710762008,201710762055)
文摘Oxalyl chloride is a highly toxic and caustic substance, which widely exists in human production and life as a kind of volatile organic compound. Based on the density functional theory B3 LYP at 6-311++G(d, p) level, the influences of external electric field on the bond length, bond energy, dipole moment and dissociation mechanism are optimized. The results indicate that the C_1–Cl_3 bond length increases while the C_4–Cl_6 bond decreases. At the same time, the carbon-carbon bond length gradually increases with the increase of electric field. The total energy decreases while the dipole moment gradually increases with the increase of electric field. In the infrared spectra, the vibration frequency of the carbon-chlorine(C_4–Cl_6) bond decreases while the vibration frequency of the carbon-oxygen bond increases. In the ultraviolet-visible spectra, the wavelength of the strongest absorption peak increases as the external electric field increases and shows an observable red shift phenomenon. Additionally, single point energies of oxalyl chloride along the carbon-carbon bond are scanned with the equation-of-motion coupled cluster method restricted to single and double excitations(EOM-CCSD) method and the potential energy curves under different external electric fields are obtained. The dissociation barrier in potential energy curve decreases because of the breakage of carbon-carbon bond with the increase of external electric field. These results provide reference for further researches on the properties of oxalyl chloride and offer a theoretical basis for the study of oxalyl chloride degradation.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10574048 and 20490210
文摘The multisublattice Green＇s function technique is applied to study the magnetic properties of a mixed spin-2 and spin-5/2 Heisenberg ferrimagnetic system on a two-dimensional honeycomb lattice. The role of the different interactions in the Hamiltonian is explored. When only the nearest-neighbor interaction and the single-ion anisotropy are included, our results indicate that there are compensation points at finite temperatures. When the next-nearest-neighbor interaction exceeds a minimum value that depends on the other parameters in the Hamiltonian, the compensation point disappears. The next-nearest-neighbor interaction has the effect of changing the compensation temperature.
基金supported by the National Natural Science Foundation of China(Grant:41404038)the Natural Science Foundation of Jiangsu Province(Grant:BK20130570)the National Key R&D Program of China(2016YFC0600302)
文摘In mining, reservoir impoundment and hydraulic fracturing exploitation, the induced microseismic clusters may present complex waveforms at receivers since the individual events generally arrive very close. And the routine methods for arrival picking are insufficiently efficient due to these strong influences. Here, we modified the empirical green function method and applied it to extract the green functions and the radiation coefficients of microseismic events with the largest energy in clusters.Multiple-channel records were used to estimate an "average" source spectrum and then the "average" source wavelet was removed from the records by deconvolution. We applied this method to the real data,and the result indicated clear improvement in extracting the dominant event of the clusters.
基金supported by the Natural Science Foundation of Tianjin(Nos.16JCQNJC02100,15JCYBJC51700 and 16JCYBJC15400)the National Key Scientific Instrument and Equipment Development Project of China(No.2012YQ0901670602)+1 种基金the State Key Laboratory of Precision Measuring Technology and Instruments(Tianjin University,No.PIL1603)the Program for Innovative Research Team in University of Tianjin(No.TD13-5036)
文摘This work deals with quantitative analysis of multicomponent mud logging gas based on infrared spectra. An accurate analysis method is proposed by combining a genetic algorithm(GA) and a radial basis function neural network(RBFNN).The GA is used to screen the infrared spectrum of the mixed gas, while the selected spectral region is used as the input of the RBFNN to establish a calibration model to quantitatively analyze the components of logging gas. The analysis results demonstrate that the proposed GA-RBFNN performs better than FS-RBFNN and ES-RBFNN, and our proposed method is feasible.
