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Related Concept Videos

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

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

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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...
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Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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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...
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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,...
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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...
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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...
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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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SWAP algorithm for lattice spin models.

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
Summary
This summary is machine-generated.

We adapted the SWAP molecular dynamics algorithm for lattice Ising spin models. This method significantly speeds up relaxation at low temperatures and efficiently finds ground states with minimal computational cost.

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Area of Science:

  • Computational Physics
  • Statistical Mechanics
  • Materials Science

Background:

  • Lattice Ising spin models are crucial for understanding magnetism and complex systems.
  • Traditional Monte Carlo methods can be slow, especially at low temperatures.
  • Efficient exploration of energy landscapes is vital for finding ground states.

Purpose of the Study:

  • To adapt the SWAP molecular dynamics algorithm for lattice Ising spin models.
  • To investigate the efficiency of the adapted algorithm in accelerating simulations.
  • To explore the relationship between dynamics and free-energy landscapes in spin systems.

Main Methods:

  • Adapted the SWAP algorithm by dressing spins with random lengths.
  • Alternated long-range spin exchanges with single spin flip Monte Carlo updates.
  • Employed a stochastic acceptance rule that respects detailed balance.

Main Results:

  • The adapted SWAP algorithm significantly accelerates relaxation in the bidimensional Edwards-Anderson model at low temperatures.
  • The method demonstrates high efficiency in finding ground states with low computational cost.
  • Provides insights into the acceleration mechanism of SWAP in particle systems.

Conclusions:

  • The SWAP algorithm is an effective tool for simulating lattice Ising spin models.
  • This approach enhances computational efficiency for exploring complex spin dynamics.
  • The study illuminates the connection between simulation dynamics and system free-energy landscapes.