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相关概念视频

Atomic Nuclei: Nuclear Relaxation Processes01:23

Atomic Nuclei: Nuclear Relaxation Processes

In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis. This...
Transmission Electron Microscopy01:15

Transmission Electron Microscopy

In 1931, physicist Ernst Ruska—building on the idea that magnetic fields can direct an electron beam just as lenses can direct a beam of light in an optical microscope—developed the first prototype of the electron microscope. This development led to the development of the field of electron microscopy. In the transmission electron microscope (TEM), electrons are produced by a hot tungsten element and accelerated by a potential difference in an electron gun, which gives them up to 400 keV in...
Induced Electric Dipoles01:29

Induced Electric Dipoles

A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.
Magnetostatic Boundary Conditions01:28

Magnetostatic Boundary Conditions

An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...
Magnetic Damping01:17

Magnetic Damping

Eddy currents can produce significant drag on motion, called magnetic damping. For instance, when a metallic pendulum bob swings between the poles of a strong magnet, significant drag acts on the bob as it enters and leaves the field, quickly damping the motion.
If, however, the bob is a slotted metal plate, the magnet produces a much smaller effect. When a slotted metal plate enters the field, an emf is induced by the change in flux; however, it is less effective because the slots limit the...

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Scanning SQUID Study of Vortex Manipulation by Local Contact
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立体电子和环境效应在调整原型自旋探头的结构和磁性特性的相互作用:从第一原则动态方法进一步了解.

Michele Pavone1, Paola Cimino, Filippo De Angelis

  • 1Dipartimento di Chimica, Università di Napoli FedericoII, Complesso Universitario di Monte Sant'Angelo Via Cintia, Italy.

Journal of the American Chemical Society
|March 30, 2006
PubMed
概括

这项研究验证了一种集成的计算方法来分析旋转探测器参数. 该方法准确地预测实验电子磁共振 (EPR) 数据,改善复杂系统的解释.

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科学领域:

  • 计算化学计算化学
  • 物理化学 物理化学
  • 频谱学是一种光谱学.

背景情况:

  • 电子磁共振 (EPR) 光谱对于研究分子系统至关重要.
  • 准确解释EPR参数需要了解结构,动态和环境影响.
  • 丁丁二氧化 (DTBN) 作为一个模型旋转探测器用于验证计算方法.

研究的目的:

  • 为了研究DTBN在水溶液中的同位素高精度合常量 (hcc) 和g张量.
  • 验证一种结合分子动力学和量子力学的综合计算方法.
  • 阐明结构,动态和环境因素对EPR可观测量的贡献.

主要方法:

  • 卡尔-帕里内洛分子动力学模拟.
  • 量子力学计算与离散连续嵌入.
  • 分析光谱可观测值和振动平均值.

主要成果:

  • 实现了DTBN计算和实验EPR参数之间的定量协议.
  • 验证了用于自旋探头分析的集成计算方法.
  • 证明了有限温度振动平均值的重要性.

结论:

  • 综合计算方法为解释EPR参数提供了一种可靠的方法.
  • 这种方法可以应用于复杂的生物和技术系统.
  • 准确预测EPR参数可以提高对分子行为的理解.