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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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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.
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The design of a transmission shaft is governed by two primary specifications: the power it transmits and its rotational speed. These parameters guide the selection of the shaft's material and cross-sectional dimensions, ensuring that the material's maximum shearing stress remains within the elastic limit while transmitting the desired power at the given speed. The system's power is intrinsically linked to the applied torque. The torque applied to the shaft can be calculated by...
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Spin–Spin Coupling Constant: Overview01:08

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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.
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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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In a three-dimensional system, multiple forces can act on an object. These forces can be combined into a single equivalent force, known as the resultant force. Similarly, the moments generated by these forces can be combined into a single equivalent moment, the resultant couple moment. In certain situations, these two entities may not be mutually perpendicular, meaning they do not have a 90-degree angle between them. This unique condition requires a deeper understanding of the interplay between...
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preCICE v2: A sustainable and user-friendly coupling library.

Gerasimos Chourdakis1, Kyle Davis2, Benjamin Rodenberg1

  • 1Scientific Computing in Computer Science, Department of Informatics, Technical University of Munich, Garching, 85748, Germany.

Open Research Europe
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Summary

preCICE, a coupling software, has evolved into a user-friendly tool for multi-physics simulations. Its development over five years has fostered a large community and improved performance for complex scientific computing.

Keywords:
co-simulationcomputer simulationconjugate heat transferfluid-structure interactionmultiphysicsmultiphysics coupling

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Area of Science:

  • Computational fluid dynamics
  • Multi-physics simulations
  • Scientific computing

Background:

  • Partitioned simulations require robust coupling libraries.
  • preCICE (Precision Coupling) is an open-source library for multi-physics simulations.
  • The software has undergone significant development over the past five years.

Purpose of the Study:

  • Summarize the development of preCICE over the last five years.
  • Detail the software's evolution from a prototype to a sustainable project.
  • Provide an overview of the current preCICE ecosystem.

Main Methods:

  • Analysis of performance and accuracy for different data mapping techniques.
  • Description of ready-to-use integrations with external simulation software.
  • Implementation of comprehensive testing and continuous integration strategies.

Main Results:

  • preCICE has transformed into a sustainable, user-friendly software with a growing community.
  • Over 100 research groups utilize preCICE for their simulations.
  • The library offers sophisticated numerical coupling and scalability on large compute clusters.

Conclusions:

  • preCICE is a mature and widely adopted open-source coupling library.
  • The project's focus on community, usability, and robust development has been successful.
  • The library facilitates complex multi-physics simulations across various research domains.