非均匀相互作用MAS边带的抑制

在本文中,我们用Bessel函数展开法从理论上分析了非均匀相互作用产生的MAS旋转边带以及消除这些旋转边带的各种方法,从而指出当相互作用强度与转速的比值大于2时,对于最常用的TOSS方法来说会产生严重的谱失真。本文还对现存的各种抑制边带的方法作了实验比较。     

质子核磁共振谱的偶极魔角旋转边带强度的矩的展开

对于包含分子和分子基团绕至少一个轴高速运动的固体体系,本文推导出其质子核磁共振谱的偶极魔角旋转边带强度的理论计算表达式,建立了用其静态粉末谱的矩的展开的计算方法,计算出旋转边带强度按三十阶矩展开的系数,它可以处理包含高达十五阶边带的谱     

MOMENT EXPANSIONS OF PROTON DIPOLAR SPINNING-SIDEBAND INTENSITIES IN A 1H MAS NMR SPECTRUM

对于包含分子和分子基团绕至少一个轴高速运动的固体体系，本文推导出其质子核磁共振谱的偶极魔角旋转边带强度的理论计算表达式，建立了用其静态粉末谱的矩的展开的计算方法，计算出旋转边带强度按三十阶矩展开的系数，它可以处理包含高达十五阶边带的谱.     

两位置交换问题魔角旋转核磁共振时域信号的准确解

已知两位置交换分子运动速率对于静态¹³CNMR谱的影响是由一简单代数关系决定,它已成为分析固体中分子运动的常规方法.慢速的魔角旋转可以保留边带,所产生的边带型原则上也可用来分析分子运动,只是缺乏象静态谱那样的简单的关系,以至于在实际应用上是不可行的.本文给出作者所发现的存在分子运动时魔角旋转核磁共振自由诱导衰减信号的解析表达式的理论推导,提供分析固体分子运动的理论谱计算公式.我们选择二甲矾(dimethylsulfone)作为模型化合物,记录其不同温度下¹³CNMR谱,又计算了两个甲基做两位置交换运动的理论谱.理论谱与实验谱定性一致.定量上,边带强度存在一些差别,但边带宽度符合很好.通过理论谱与实验谱的比较,得到交换速率与温度的对应关系.虽然本文限于化学位移各向异性相互作用两位置交换问题,但容易推广到偶极作用多位置交换问题.     

生物流体中声参量效应的研究

本文利用Fenlon理论分析了流体中低频泵浦波与高频弱声波非线性相互作用而产生的参量效应,计算了和差频边带声的声压表式,并由此导出计及媒质衰减时的非线性参量B/A的公式。理论计算表明和差频边带声压幅值随泵浦声压线性地增加,由此提供了一个测量非线性参量的方法,用此方法测量了若干生物流体和混合物的B/A值。     

应用相位循环方法抑制TOSS谱的残余旋转边带

对π脉冲宽度的误差与频率偏置效应引起的TOSS谱的残余旋转边带进行了分析,证实了相位循环方法能够在一级近似下有效地抑制这种残余旋转边带。在比较宽的频率偏置范围内从实验上检验了相位循环方法的有效性。     

基于非均匀外场的双量子比特自旋XYZ模型的swap门操作

自旋模型在实现量子信息处理中起着很重要的作用.将自旋之间的海森堡相互作用作为最基本量子比特之间的相互作用,将会使量子比特之间产生量子纠缠;同时忽略掉自旋之间相互作用的各向异性可直接用来实现(swap)n量子门,再配以单量子比特旋转门,可构成完备的量子计算基本门.事实上,各向异性相互作用是存在于任何固态材料中的,其对实现量子逻辑门的影响很值得研究.本文讨论了在非均匀外场下XYZ模型的双量子比特swap门的实现问题,给出非均匀外场以及各向异性相互作用导致的swap门操作的误差.     

旋转总压畸变对压气机稳定性影响数值模拟

本文利用发展的预测轴流压缩系统动态失速特性及进气非均匀性影响的理论模型,系统计算分析了进气总压畸变旋转频率对下游压气机稳定性的影响。计算结果表明进气总压畸变的幅值和旋转频率对压缩系统的动态失速特性和稳定性都有强烈的影响,旋转频率对旋转失速边界和喘振边界的影响类似。但是,系统的"危险"响应频率强烈地依赖于其旋转失速的传播频率。该模型理论上是先进的,而且计算结果与现有实验数据的比较表明该模型是可靠的。     

蜗壳进口周向非均匀流动的数值研究

本文提出一种考虑进口非均匀流动的蜗壳流场计算方法。该方法通过叶轮出口边界与蜗壳进口边界上静压分布的迭代计算,并逐步修正蜗壳入口气流方向模拟叶轮与蜗壳内流场的相互作用。通过计算结果表明:该方法计算量小,且能获得一定程度的蜗壳进口非均匀流动。     

功率谱反演大气湍流随机相位屏采样方法的研究

从产生大气湍流随机相位屏的功率谱反演法原理出发,分析了均匀采样造成的随机相位屏大量低频信息泄漏的不足,提出利用非均匀采样方法对功率谱进行滤波产生随机相位屏.建立了非均匀采样模型,并分析比较了两种采样方法覆盖的采样频率范围和单边采样频率区域的湍流功率,理论证明了非均匀采样功率谱反演产生大气湍流随机相位屏的可行性和有效性.针对大气湍流的Kolmogorov谱,分别仿真计算了两种采样模型下功率谱反演生成的大气湍流随机相位屏.仿真结果表明,在不增加采样点和计算量条件下,非均匀采样方法生成的大气湍流随机相位屏具有丰富的低频和高频信息,有效改善了传统功率谱反演大气湍流随机相位屏时低频信息严重不足的缺陷.     

不均匀场下基于分子间双量子相干核磁共振技术的果肉检测

核磁共振（NMR）谱图可在不破坏生物样品的状态下提供组织成分组成及其含量的信息,已被广泛应用于生物、医学和食品检测等领域.NMR谱图分辨率越高,提供的与组织成分相关的信息越丰富、越准确,也越有利于未知成分的定性和定量分析.传统的高分辨NMR谱图通常要在均匀磁场下采集.但在实际应用中,均匀的磁场较难获得.这就使得我们采集的NMR谱图的分辨率,以及由此获得的生物组织成分组成和含量等信息的准确性受到影响.源于远程偶极相互作用的分子间双量子相干（iDQC）技术对磁场均匀度不敏感,可在不均匀场下获得高分辨率NMR谱图.本文采用基于iDQC技术的IDEAL-Ⅱ序列对甲基丙烯酸丁酯、蕃茄和西瓜三种样品进行了NMR实验,结果证明基于iDQC技术在不均匀场下获得水果的高分辨NMR谱图是可行的,这对食品科学以及食品检测具有积极的意义.     

A 2D MAS solid-state NMR method to recover the amplified heteronuclear dipolar and chemical shift anisotropic interactions

A two-dimensional solid-state NMR method for the measurement of chemical shift anisotropy tensors of X nuclei (15N or 13C) from multiple sites of a polypeptide powder sample is presented. This method employs rotor-synchronized pi pulses to amplify the magnitude of the inhomogeneous X-CSA and 1H-X dipolar coupling interactions. A combination of on-resonance and magic angle rf irradiation of protons is used to vary the ratio of the magnitudes of the 1H-X dipolar and X-CSA interactions which are recovered under MAS, in addition to suppressing the 1H-1H dipolar interactions. The increased number of spinning sidebands in the recovered anisotropic interactions is useful to determine the CSA tensors accurately. The performance of this method is examined for powder samples of N-acetyl-(15)N-L-valine (NAV), N-acetyl-15N-L-valyl-15N-L-leucine (NAVL), and alpha-13C-L-leucine. The sources of experimental errors in the measurement of CSA tensors and the application of the pulse sequences under high-field fast MAS operations are discussed.     

Mössbauer Spectroscopy of Locally Inhomogeneous Systems

The paper considers ways for obtaining information from Mössbauer spectra of locally inhomogeneous systems. The entire notion locally inhomogeneous system (LIS) is given a more precise definition applied to Mössbauer spectroscopy. There are considered factors that lead to local inhomogeneity of hyperfine interactions and its mechanisms. Application of LIS Mössbauer spectra processing and analysis methods are discussed. Ways for comprehensive utilization of various methods are described along with the role of a priori information at all processing stages.     

"BEST" homonuclear adiabatic decoupling for 13C- and 15N-double-labeled proteins.

The cyclic irradiation sidebands appearing in homonuclear adiabatic decoupling are calculated in detail, which reveals the origin of the antisymmetric sidebands. The sidebands can be inverted by inserting an initial decoupling with a different period, but the same f1rms as the main decoupling that is required for Bloch-Siegert shift compensation. The sidebands can be eliminated in a broad decoupling range by adding spectra of opposite sidebands. Based on this scheme, an offset-independent double-adiabatic decoupling, named Bloch-Siegert Shift Eliminated and Cyclic Sideband Trimmed Double-Adiabatic Decoupling, or "BEST" decoupling for short, is constructed, which not only compensates the Bloch-Siegert shift as shown earlier by Zhang and Gorenstein (1998) but also eliminates residual sidebands effectively.     

Radial-field sidebands in MAS

The existence of sidebands at +/-v(r) in MAS spectra due to the radial component of the RF field at the edges of the coil is described theoretically and illustrated experimentally. The height of the radial-field sidebands does not depend on the spinning speed and may contribute significantly to the intensity of -1 spinning sideband of MAS modulated internal interactions for a sample placed in a rotor of length exceeding the solenoid coil or a small volume sample placed at the edge of the coil.     

Observations of three types of sidebands in a passively mode-locked soliton fiber laser

We have experimentally observed three types of sidebands in a passively mode-locked soliton fiber laser with large anomalous dispersion for the first time to our best knowledge. By appropriately adjusting the polarization state of laser cavity, the conventional peak sidebands, peak-dip sidebands, and dip sidebands appear in the soliton spectra, respectively. The peak-dip and dip sidebands exhibit distinct characteristics from the conventional peak sidebands. The formation mechanism of the new type sidebands can be attributed to the periodic power variation. This work could help to a deeper insight of the spectrum shaping mechanism of conventional solitons.     

“BEST” Homonuclear Adiabatic Decoupling for C- and N-Double-Labeled Proteins

The cyclic irradiation sidebands appearing in homonuclear adiabatic decoupling are calculated in detail, which reveals the origin of the antisymmetric sidebands. The sidebands can be inverted by inserting an initial decoupling with a different period, but the same f_1rms as the main decoupling that is required for Bloch–Siegert shift compensation. The sidebands can be eliminated in a broad decoupling range by adding spectra of opposite sidebands. Based on this scheme, an offset-independent double-adiabatic decoupling, named Bloch–Siegert Shift Eliminated and Cyclic Sideband Trimmed Double-Adiabatic Decoupling, or “BEST” decoupling for short, is constructed, which not only compensates the Bloch–Siegert shift as shown earlier by Zhang and Gorenstein (1998) but also eliminates residual sidebands effectively.     

Localized proton spectroscopy without water suppression: removal of gradient induced frequency modulations by modulus signal selection

Most Magnetic Resonance Spectroscopy (MRS) localization methods can generate gradient vibrations at acoustic frequencies and/or magnetic field oscillation, which can cause a time-varying magnetic field superimposed onto the static one. This effect can produce frequency modulations of the spectral resonances. When localized MRS data are acquired without water suppression, the associated frequency modulations are manifested as a manifold of spurious peaks, called sidebands, which occur symmetrically around the water resonance. These sidebands can be larger than the small metabolite resonances and can present a problem for the quantitation of the spectra, especially at short echo times. Furthermore, the resonance lineshapes may be distorted if any low frequency modulations are present. A simple solution is presented which consists of selecting the modulus of the acquired Free Induction Decay (FID) signal. Since the frequency modulations affect only the phase of the FID signal, the obtained real spectrum of the modulus is free from the spurious peaks where quantitative results may be directly obtained. Using this method, the distortions caused by the sidebands are removed. This is demonstrated by processing proton MRS spectra acquired without water suppression collected from a phantom containing metabolites at concentrations comparable to those in human brain and from a human subject using two different localization methods (PRESS and Chemical Shift Imaging PRESS-(CSI)). The results obtained illustrate the ability of this approach to remove the spurious peaks. The corrected spectra can then be fit accurately. This is confirmed by the results obtained from both the relative and the absolute metabolites concentrations in phantoms and in vivo.     

Exciton-phonon interaction and energy transfer in benzene and isotopically impure deuterobenzene crystals

Absorption and fluorescence of pure and isotopically substituted benzene crystals are reported for the range 4.2–20°K. The energy of electron- and vibron-phonon interactions and the probability of respective optical transitions are determined. The pronounced asymmetry of phonon sidebands of absorption and luminescence spectra is found. The kinetic analysis of isotopically impure crystal spectra gives the trap-trap energy transfer probability and the energy dependence of the electron-phonon coupling coefficient.     

Observation of spinning sidebands in the Al magic-angle spinning nuclear magnetic resonance spectra of FAU and EMT structure-type zeolites

Wide-band (1 MHz) ²⁷Al magic-angle spinning nuclear magnetic resonance (MAS NMR) spectra were recorded for zeolite Y (Si/Al 2.7) and high-silica (Si/Al 3.8) FAU, EMT and mixed FAU-EMT structure-type zeolites synthesized using 15-crown-5 and/or 18-crown-6 ethers as templating agents. Spinning sidebands (related to first-order quadrupolar effects affecting satellite transitions) are observed in the spectra of the four calcined and fully rehydrated samples, reflecting a high symmetry of the framework aluminium atom surrounded by four oxygens. It is shown that the intensity of the spinning sidebands progressively increases after calcination and rehydration of the samples, indicating that the restoration of the high local order around the ²⁷Al nuclei is rather slow. On the other hand, second-order quadrupolar interactions rapidly decrease upon rehydration of the calcined samples which is achieved within one day, as indicated by thermogravimetry. Some hypotheses are proposed to explain such a difference, and the role of water is also discussed.