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相关概念视频

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

972
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
972
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

888
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
888
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

23.7K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.7K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

947
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
947
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.5K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.5K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.0K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.0K

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Updated: Jun 7, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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用于格子旋转模型的SWAP算法

Greivin Alfaro Miranda1, Leticia F Cugliandolo1,2, Marco Tarzia2,3

  • 1<a href="https://ror.org/02en5vm52">Sorbonne Université</a>, Laboratoire de Physique Théorique et Hautes Energies, CNRS UMR 7589, 4 Place Jussieu, 75252 Paris Cedex 05, France.

Physical review. E
|November 20, 2024
PubMed
概括
此摘要是机器生成的。

我们适应了SWAP分子动力学算法用于格子Ising旋转模型. 这种方法在低温下显著加快放松速度,并有效地以最小的计算成本找到基本状态.

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Setting Limits on Supersymmetry Using Simplified Models
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相关实验视频

Last Updated: Jun 7, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

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Optimizing Magnetic Force Microscopy Resolution and Sensitivity to Visualize Nanoscale Magnetic Domains
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Setting Limits on Supersymmetry Using Simplified Models
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科学领域:

  • 计算物理 计算物理
  • 统计力学 统计力学
  • 材料科学 材料科学 材料科学

背景情况:

  • 格子Ising旋转模型对于理解磁力和复杂系统至关重要.
  • 传统的蒙特卡洛方法可能很慢,特别是在低温下.
  • 有效地探索能源景观对于发现地面状态至关重要.

研究的目的:

  • 为了适应SWAP分子动力学算法用于格子Ising旋转模型.
  • 在加速模拟中调查适应算法的效率.
  • 探索旋转系统中的动态和自由能量景观之间的关系.

主要方法:

  • 通过随机长度的旋转来调整SWAP算法.
  • 交替的长距离旋转交换与单旋转翻转蒙特卡罗更新.
  • 采用了尊重详细平衡的随机接受规则.

主要成果:

  • 适应的SWAP算法在低温下在二维爱德华兹-安德森模型中显著加速放松.
  • 该方法在低计算成本的基础状态查找方面表现出高效率.
  • 提供了关于粒子系统中SWAP加速机制的见解.

结论:

  • SWAP算法是模拟格子Ising旋转模型的有效工具.
  • 这种方法提高了探索复杂的旋转动态的计算效率.
  • 这项研究揭示了模拟动态和系统自由能量景观之间的联系.