液体核磁共振中由分子间偶极耦合和分子内标量耦合共同作用后的谱图裂分模式

在高极化多自旋液体样品中,同时存在着分子间偶极（D）耦合和分子内标量（J）耦合,它们的共同作用产生了一些原来观测不到的分子间多量子相干信号。而且,信号的裂分模式与只存在J耦合的多自旋体系中观测到的多量子相干信号的裂分模式不同。本文从理论和实验上研究了这些禁阻的共振峰及其独特的裂分模式。为了比较验证,我们以I2S3+X自旋体系为例,结合使用选择和非选择性的射频脉冲序列来获得分子间双量子相干信号的五种裂分模式。进而归纳出对IpSq+Xk (p, q, k = 1, 2, 3,…)自旋体系普适的裂分模式规则。并指出,它们中如(1:0:-1)的裂分模式会放大J耦合裂分,使得J耦合常数的测量更精确,特别在J耦合常数很小或不均匀场中的J耦合常数的测量中具有诱人的应用前景。结果表明理论预测,计算机模拟和实验观测结果三者吻合的很好。     

基于分子间多量子相干的矢量场磁共振成像模拟

对基于分子间多量子相干的矢量场成像进行了系统的模拟研究. 模拟结果表明：这类成像能够对几十微米量级的异质结构进行成像,并较好地抑制来自均匀介质的信号. 即使不存在梯度磁场情况下,通过相位循环该方法亦可实现对异质结构的成像. 这将有助于开拓基于分子间多量子相干成像的应用领域,深化对其成像机制的理解.     

核磁共振中多量子相干扩散行为的理论表述和计算机模拟

改进了Warren所提出的CRAZED脉冲序列以研究分子间多量子相干的扩散过程 ,讨论了利用核磁共振测量分子内和分子间多量子相干表观自扩散系数的理论表述 ,采用粒子的随机行走模型模拟其扩散行为 .在短脉冲近似和长脉冲梯度场两种实验条件下 ,分别获得了因扩散引起的不同相干阶数的相对信号衰减强度随梯度场脉冲间隔时间的变化曲线 ,由此得到分子内多量子相干和分子间多量子相干的表观扩散率与溶液分子扩散系数的关系 .还将计算机模拟结果与理论预测进行分析和比较 ,发现二者能很好地吻合 .研究结果表明 ,分子间多量子相干的表观扩散率与常规的分子内多量子相干的表观扩散率明显不同 ,因此 ,分子间多量子相干的表观扩散率可能提供一种新的核磁共振成像的对比度机理     

分子间多量子相干横向弛豫时间(和自扩散系数)测量的参数优化和数据处理方法

针对测量横向弛豫时间T₂的CPMG脉冲序列和我们所设计的可同时测量高极化单组份单 峰核自旋体系n阶分子间多量子相干横向弛豫时间T_2,n和自扩散系数D_n的改进的CRAZED脉冲序列,分析了影响测量T₂、T_2,n（或D_n）的各种因素,并着重从技术方面讨论了准确测量T_2,n和D_n的实验参数优化和实验数据处理方法.     

液体NMR中平板间多量子相干受限扩散行为的有限差分模拟

将平板间单量子相干受限扩散理论表述推广到多量子相干,并结合积算符矩阵、Bloch方程和有限差分方法进行模拟. 通过模拟找出平板间受限扩散信号衰减随平板间距变化的规律,并与实际体系比较. 结果表明：平板间n量子相干的自旋回波信号衰减曲线与单量子类似,且其产生同样衍射图样所需的脉冲梯度场强度仅为单量子的1/|n|,可用于测量微小的平板间距. 本文的模拟方法可进一步推广到复杂体系的研究.     

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.     

自旋轨道耦合量子点系统中的量子相干

研究了自旋轨道耦合量子点中的量子相干效应.运用输运电子的全计数统计方法计算系统的平均电流、散粒噪声和偏斜,发现体系存在自旋轨道耦合作用时,散粒噪声值随自旋轨道耦合常数的增加而减小.更重要的是,电流、噪声和偏斜随磁通周期性波动,并且波动周期不受自旋轨道耦合强度大小、自旋极化率以及动力学耦合不对称的影响.     

非对称自旋-轨道耦合系统的多体量子相干含时演化

本文以具有非对称性自旋相互作用的三体自旋系统为研究对象,重点研究了三体量子相干含时演化规律.采用精确量子对角化和基于量子主方程的数值模拟方法,讨论了三体量子系统中多种量子相干组分及其退相干.研究发现,量子相干组分的含时演化与整个系统的初态量子特性紧密相关.当初态为可分离纯态时,在较短时间内,非对称相互作用有利于增加多体量子相干度.这些量子相干度因受噪声影响而逐渐衰减.当初态为类Werner态时,量子相干度的分布满足加和性,即三体量子相干度等于所有两体量子相干度之和.自旋之间非对称相互作用和环境噪声都会引起三体量子相干度大于所有两体量子相干度之和.这些结论有助于多体量子资源的制备.     

残留偶极耦合及其在蛋白质结构研究中的应用

近年来溶液中残留偶极耦合常数被用来获取生物大分子化学键之间相对取向等长程构象约束条件,用于计算或优化蛋白质及其复合物的三维空间结构. 介绍了用异核多维NMR技术测量残留偶极耦合常数的方法,及其在蛋白质结构计算中的一些应用：优化蛋白质溶液结构,评价蛋白质结构质量,确定蛋白质结构域取向,获取有关配体的构象和取向的信息,在缺乏NOE数据时构建蛋白质结构等.      

Nearly 10-fold enhancements in intermolecular H double-quantum NMR experiments by nuclear hyperpolarization

Intermolecular Multiple-Quantum Coherences (iMQCs) can yield interesting NMR information of high potential usefulness in spectroscopy and imaging – provided their associated sensitivity limitations can be overcome. A recent study demonstrated that ex situ dynamic nuclear polarization (DNP) could assist in overcoming sensitivity problems for iMQC-based experiments on ¹³C nuclei. In the present work we show that a similar approach is possible when targeting the protons of a hyperpolarized solvent. It was found that although the DNP procedure enhances single-quantum ¹H signals by about 600, which is significantly less than in optimized low-γ liquid-state counterparts, the non-linear dependence of iMQC-derived signals on polarization can yield very large enhancements approaching 10⁶. Cleary no practical amount of data averaging can match this kind of sensitivity gains. The fact that DNP endows iMQC-based ¹H NMR spectra with a sensitivity that amply exceeds that of their thermally polarized single-quantum counterpart, is confirmed in a number of simple single-scan 2D imaging experiments.     

Quantum Correlation in Matrix Product States of One-Dimensional Spin Chains

For our proposed composite parity-conserved matrix product state (MPS), if only a spin block length is larger than 1, any two such spin blocks have correlation including classical correlation and quantum correlation. Both the total correlation and the classical correlation become larger than that in any subcomponent; while the quantum correlations of the two nearest-neighbor spin blocks and the two next-nearest-neighbor spin blocks become smaller and for other conditions the quantum correlation becomes larger, i.e., the increase or the production of the long-range quantum correlation is at the cost of reducing the short-range quantum correlation, which deserves to be investigated in the future; and the ration of the quantum correlation to the total correlation monotonically decreases to a steady value as the spacing spin length increasing.     

Simulation of Birefringence and Absorption in InGaAs-GaAs Multiple Quantum Well Acoustooptic Modulators Operating Near 980 nm

This paper presents the simulation of surface acoustic wave (SAW)-induced absorption coefficient and refractive index change in InGaAs-GaAs multiple quantum well (MQW) structures operating near 980 nm. The exciton problem is solved in two dimensional momentum space to include the non-axial effect due to strain induced valance band mixing and nonparabolicity. The optical absorption coefficient and refractive index changes near the band gap in the MQWs are calculated as a function of SAW power.     

一种永磁磁共振中磁体涡流场的测量方法

磁共振成像（Magntic Resonance Imaging,MRI）技术是一种先进的医疗影像技术.在MRI系统中,通过梯度线圈电流快速切换方向,对待测区域施加梯度磁场,产生的梯度磁场会在其周围的金属体内激发出变化的涡旋电场,进而导致金属体内闭合的回路中产生对原来的梯度电流起抑制作用的感生电流,也就是我们所说的涡流.本文介绍了一种测量磁体涡流场的方法,结合电磁感应定律,设计了一种磁体涡流场测量装置,通过硬件采集以及软件处理的方法,将理想梯度场与实际磁场进行相减并将波形实时呈现,实验结果表明该方法可实现对磁体涡流场的测量.     

Phase modulation in dipolar-coupled A2 spin systems: effect of maximum state mixing in H NMR in vivo

Coupling constants of nuclear spin systems can be determined from phase modulation of multiplet resonances. Strongly coupled systems such as citrate in prostatic tissue exhibit a more complex modulation than AX connectivities, because of substantial mixing of quantum states. An extreme limit is the coupling of n isochronous spins (A_n system). It is observable only for directly connected spins like the methylene protons of creatine and phosphocreatine which experience residual dipolar coupling in intact muscle tissue in vivo. We will demonstrate that phase modulation of this “pseudo-strong” system is quite simple compared to those of AB systems. Theory predicts that the spin-echo experiment yields conditions as in the case of weak interactions, in particular, the phase modulation depends linearly on the line splitting and the echo time.     

NMR Studies of Hindered Rotations in Drugs. Use of Achiral and Chiral Lanthanide Shift Reagents with Mecloqualone,an Axially Chiral Drug of Abuse. Rigorous Definition of Spin Systems.

The axially chiral sedative/hypnotic drug of abuse, mecloqualone, 1, has been studied in CDC1₃ by ¹H NMR at 60 and 300 MHz with the added achiral lanthanide shift reagent (LSR), tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5- octanedionato)europium(III), 2, and the chiral LSR, tris[3-(heptafluoropropylhydroxymethylene)-(+)-camphorato] europium-(III), 3. Rigorous distinctions between the two (CH)₄ spin systems of 1 with added 2 or 3 were achieved by two-dimensional homonuclear chemical shift correlation spectroscopy, COSY. Substantial up field (“anomalous”) shifts were observed for several nuclei of 1 with each LSR. Use of the chiral 3 elicited enantiomeric shift differences with baseline separations for several nuclei that should permit direct determinations of enantiomeric excess. COSY spectra allow determination of the relative sense of magnetic nonequivalence of selected nuclei of 1 with 3.     

核磁共振碳谱研究:烷烃化学位移和(CSS)与分子路径指数矢量(VPM)

系统研究了核磁共振碳谱和化学位移规律及其定量构谱关系(QSSR).本文研究了一组十元素分子路径指数矢量VPM,并发现它与烷烃化学位移和CCS有良好线性相关性.采用多元线性回归进行准确估计与预测,结果优良.