Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the q...Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.展开更多
The relative conformer energies of glycine are evaluated by using a focal point analysis expressed as（HF→MP2→MP3→CCSD→CCSD（T））.The conformer abundances at various temperatures（298–500 K） are calculated base...The relative conformer energies of glycine are evaluated by using a focal point analysis expressed as（HF→MP2→MP3→CCSD→CCSD（T））.The conformer abundances at various temperatures（298–500 K） are calculated based on the relative energies and Boltzmann statistical thermostatistical analysis with and without considering internal hindered rotations.A comparison between the available Raman spectrum and the electron momentum spectrum confirms that the influence of rigid-rotor hindered rotation on the conformational proportions of glycine is considerable,especially for the IIIp structure.The conformational interconversions are discussed.It is found that with increasing temperature,the mole fraction of IIn keeps constant and Ip structure can convert into IVn and IIIp,leading to the decrease in the weight of Ip and the increase in the weights of IVn and IIIp conformers,which is in accordance with experimental observations.展开更多
Allowing for all combinations of internal single-bond rotamers, 1,296 unique trial structures of γ-Aminobutyric acid （GABA） are obtained. All of these structures are optimized at the M06-2X level of theory and a to...Allowing for all combinations of internal single-bond rotamers, 1,296 unique trial structures of γ-Aminobutyric acid （GABA） are obtained. All of these structures are optimized at the M06-2X level of theory and a total of 68 local minimal conformers are found. The nine low-lying conformers are used for further studies. According to the calculated relative Gibbs free energies at M06-2X level of theory, we find that the dispersion is important for the relative energy of GABA. The intramolecular hydrogen bonds and byperconjugative interaction and their effects on the conformational stability are studied. The results show that both of them have great influence on the conformers. The vertical ionization energies （VIE） are calculated and match the experimental data well. The results show that the neutral GABA in the gas phase is a multi-conformer system and at least four conformations exist.展开更多
Combining Raman spectroscopy with density functional theory, the populations of the trans- and gaucheethanol conformers are investigated in carbon tetrachloride （CC14） and carbon disulfide （CS2）. The spectral cont...Combining Raman spectroscopy with density functional theory, the populations of the trans- and gaucheethanol conformers are investigated in carbon tetrachloride （CC14） and carbon disulfide （CS2）. The spectral contributions of two ethanol conformers are identified in OH stretching region. The energy difference between both conformers is estimated with the aid of the calculated Raman cross sections. It can be seen that the trans- ethanol is more stable in CC14 and CS2 solutions. The spectra are also obtained at different temperatures, and it is found the van＇t Hoff analysis is invalid in these solutions. By taking accounts of the Boltzmann distribution and theoretical Raman cross section, the energy difference is found to be increased with temperature, which shows the weak intermolecular interactions can enhance the population of transethanol.展开更多
The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are mea- sured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electro...The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are mea- sured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks cor- responding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calcu- lations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers （i.e., 8a＇ of trans and 9a of gauche）, but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.展开更多
针对单通道语音增强中主流编解码结构面临的声学特征提取不充分、通道信息丢失和幅度相位补偿困难等问题,提出一种融合不同维度语音特征的异构双分支解码单通道语音增强模型——HDBMV(Heterogeneous DualBranch with Multi-View)。该模...针对单通道语音增强中主流编解码结构面临的声学特征提取不充分、通道信息丢失和幅度相位补偿困难等问题,提出一种融合不同维度语音特征的异构双分支解码单通道语音增强模型——HDBMV(Heterogeneous DualBranch with Multi-View)。该模型通过信息融合编码器(IFE)、时频残差Conformer(TFRC)模块、多视角注意力(MVA)模块和异构双分支解码器(HDBD)等机制,提升单通道语音增强的性能。首先,IFE联合处理振幅与复数特征,捕捉全局依赖和局部相关,生成紧凑的特征表示;其次,TFRC模块有效捕捉时间维度和频域维度上的相关性,同时降低计算复杂度;再次,MVA模块重构通道域和时频域信息,进一步增强模型对信息的多视角多层次的表征能力;最后,HDBD分别处理幅度特征和细化复数特征,解决幅度相位补偿问题,提升解码鲁棒性。实验结果表明,HDBMV在公开数据集VoiceBank+DEMAND、大数据集DNS Challenge 2020和自建的藏语数据集BodSpeDB上的语音质量感知评估(PESQ)分别达到了3.00、3.12和2.09,短时目标可理解度(STOI)分别达到了0.96、0.97和0.81。可见,HDBMV以最小的参数量和较高的计算效率获得了最佳的语音增强性能和较强的泛化能力。展开更多
To investigate the forward kinematics problem of parallel mechanisms with complex limbs and to expand the applicability of the powerful tool of Conformal Geometric Algebra(CGA),a CGA-based modeling and solution method...To investigate the forward kinematics problem of parallel mechanisms with complex limbs and to expand the applicability of the powerful tool of Conformal Geometric Algebra(CGA),a CGA-based modeling and solution method for a class of parallel platforms with 3-RE structure after locking the actuated joints is proposed in this paper.Given that the angle between specific joint axes of limbs remains constant,a set of geometric constraints for the forward kinematics of parallel mechanisms(PM)are determined.After translating unit direction vectors of these joint axes to the common starting point,the geometric constraints of the angle between the vectors are transformed into the distances between the endpoints of the vectors,making them easier to handle.Under the framework of CGA,the positions of key points that determine the position and orientation of the moving platform can be intuitively determined by the intersection,division,and duality of basic geometric entities.By employing the tangent half-angle substitution,the forward kinematic analysis of the parallel mechanisms leads to a high-order univariate polynomial equation without the need for any complex algebraic elimination operations.After solving this equation and back substitution,the position and pose of the MP can be obtained indirectly.A numerical case is utilized to confirm the effectiveness of the proposed method.展开更多
There is an urgent need for the application of broadband Microwave Absorption(MA)structures on the leading edges of aircraft wings,which requires the MA structures to possess both the broadband MA performance and grea...There is an urgent need for the application of broadband Microwave Absorption(MA)structures on the leading edges of aircraft wings,which requires the MA structures to possess both the broadband MA performance and great surface conformability.To meet these requirements,we designed and fabricated a flexible bioinspired meta-structure with ultra-broadband MA,thin thickness and excellent surface conformality.The carbonyl iron powder-carbon nanotubes-polydimethylsiloxane composite was synthesized by physical blending method for fabricating the MA meta-structure.Through geometry-electromagnetic optimal design by heuristic optimization algorithm,the meta-structure mimicking to the nipple photonic nanostructures on the eyes of moth can achieve ultra-broadband MA performance of 35.14 GHz MA bandwidth(reflection loss≤–10 dB),covering 4.86–40.00 GHz,with thickness of only 4.3 mm.Through simple fabrication processes,the meta-structure has been successfully fabricated and bonded on wings’leading edges,exhibiting excellent surface conformability.Furthermore,the designed flexible MA meta-structure possesses significant Radar Cross-Section(RCS)reduction capability,as demonstrated by the RCS analysis of an unmanned aerial vehicle.This flexible ultra-broadband MA meta-structure provides an outstanding candidate to meet the radar stealth requirement of variable curvature structures on aircraft.展开更多
基金This work is supported by the National Natural Science Foundation of China （No.21303212 and No.21573209）, the Ministry of Science and Technology of China （No.2013CB834602）.
文摘Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.
基金Project supported by the Young Scientists Funds of the National Natural Science Foundation of China(Grant Nos.11404154 and 11304136)
文摘The relative conformer energies of glycine are evaluated by using a focal point analysis expressed as（HF→MP2→MP3→CCSD→CCSD（T））.The conformer abundances at various temperatures（298–500 K） are calculated based on the relative energies and Boltzmann statistical thermostatistical analysis with and without considering internal hindered rotations.A comparison between the available Raman spectrum and the electron momentum spectrum confirms that the influence of rigid-rotor hindered rotation on the conformational proportions of glycine is considerable,especially for the IIIp structure.The conformational interconversions are discussed.It is found that with increasing temperature,the mole fraction of IIn keeps constant and Ip structure can convert into IVn and IIIp,leading to the decrease in the weight of Ip and the increase in the weights of IVn and IIIp conformers,which is in accordance with experimental observations.
基金Project supported by the Science Foundation of Henan Provincial Educational Committee,China(Grant Nos.2011A140015 and 12A140006)the Doctoral Research Fund of Henan Normal University,China(Grant No.525449)
文摘Allowing for all combinations of internal single-bond rotamers, 1,296 unique trial structures of γ-Aminobutyric acid （GABA） are obtained. All of these structures are optimized at the M06-2X level of theory and a total of 68 local minimal conformers are found. The nine low-lying conformers are used for further studies. According to the calculated relative Gibbs free energies at M06-2X level of theory, we find that the dispersion is important for the relative energy of GABA. The intramolecular hydrogen bonds and byperconjugative interaction and their effects on the conformational stability are studied. The results show that both of them have great influence on the conformers. The vertical ionization energies （VIE） are calculated and match the experimental data well. The results show that the neutral GABA in the gas phase is a multi-conformer system and at least four conformations exist.
文摘Combining Raman spectroscopy with density functional theory, the populations of the trans- and gaucheethanol conformers are investigated in carbon tetrachloride （CC14） and carbon disulfide （CS2）. The spectral contributions of two ethanol conformers are identified in OH stretching region. The energy difference between both conformers is estimated with the aid of the calculated Raman cross sections. It can be seen that the trans- ethanol is more stable in CC14 and CS2 solutions. The spectra are also obtained at different temperatures, and it is found the van＇t Hoff analysis is invalid in these solutions. By taking accounts of the Boltzmann distribution and theoretical Raman cross section, the energy difference is found to be increased with temperature, which shows the weak intermolecular interactions can enhance the population of transethanol.
文摘The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are mea- sured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks cor- responding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calcu- lations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers （i.e., 8a＇ of trans and 9a of gauche）, but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.
基金Supported by National Natural Science Foundation of China (Grant No. 52175019)Beijing Municipal Natural Science Foundation of China (Grant No. L222038)+3 种基金Beijing Nova Programme Interdisciplinary Cooperation Project of China (Grant No. 20240484699)Joint Funds of Industry-University-Research of Shanghai Academy of Spaceflight Technology of China (Grant No. SAST2022-017)Beijing Municipal Key Laboratory of Space-ground Interconnection and Convergence of ChinaKey Laboratory of IoT Monitoring and Early Warning,Ministry of Emergency Management of China
文摘To investigate the forward kinematics problem of parallel mechanisms with complex limbs and to expand the applicability of the powerful tool of Conformal Geometric Algebra(CGA),a CGA-based modeling and solution method for a class of parallel platforms with 3-RE structure after locking the actuated joints is proposed in this paper.Given that the angle between specific joint axes of limbs remains constant,a set of geometric constraints for the forward kinematics of parallel mechanisms(PM)are determined.After translating unit direction vectors of these joint axes to the common starting point,the geometric constraints of the angle between the vectors are transformed into the distances between the endpoints of the vectors,making them easier to handle.Under the framework of CGA,the positions of key points that determine the position and orientation of the moving platform can be intuitively determined by the intersection,division,and duality of basic geometric entities.By employing the tangent half-angle substitution,the forward kinematic analysis of the parallel mechanisms leads to a high-order univariate polynomial equation without the need for any complex algebraic elimination operations.After solving this equation and back substitution,the position and pose of the MP can be obtained indirectly.A numerical case is utilized to confirm the effectiveness of the proposed method.
基金supported by the Basic Research Development Program of China(No.JCKY2021607B036)the National Natural Science Foundation of China(No.52275512).
文摘There is an urgent need for the application of broadband Microwave Absorption(MA)structures on the leading edges of aircraft wings,which requires the MA structures to possess both the broadband MA performance and great surface conformability.To meet these requirements,we designed and fabricated a flexible bioinspired meta-structure with ultra-broadband MA,thin thickness and excellent surface conformality.The carbonyl iron powder-carbon nanotubes-polydimethylsiloxane composite was synthesized by physical blending method for fabricating the MA meta-structure.Through geometry-electromagnetic optimal design by heuristic optimization algorithm,the meta-structure mimicking to the nipple photonic nanostructures on the eyes of moth can achieve ultra-broadband MA performance of 35.14 GHz MA bandwidth(reflection loss≤–10 dB),covering 4.86–40.00 GHz,with thickness of only 4.3 mm.Through simple fabrication processes,the meta-structure has been successfully fabricated and bonded on wings’leading edges,exhibiting excellent surface conformability.Furthermore,the designed flexible MA meta-structure possesses significant Radar Cross-Section(RCS)reduction capability,as demonstrated by the RCS analysis of an unmanned aerial vehicle.This flexible ultra-broadband MA meta-structure provides an outstanding candidate to meet the radar stealth requirement of variable curvature structures on aircraft.
