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Related Concept Videos

Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

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Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
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Atomic Nuclei: Nuclear Relaxation Processes01:23

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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.
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Atomic Nuclei: Nuclear Spin State Overview01:03

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NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of...
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Atomic Nuclei: Nuclear Spin State Population Distribution01:14

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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
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Nuclear Quantum Effects in Liquid Water Are Marginal for Its Average Structure but Significant for Dynamics.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Nuclear quantum effects (NQEs) influence material properties.
  • The role of NQEs on liquid water structure is debated.
  • Experimental comparisons of H2O and D2O probe NQEs.

Purpose of the Study:

  • To definitively assess NQEs on liquid water structure and dynamics.
  • To resolve controversy regarding NQEs in water experiments.
  • To compare simulation results with experimental findings.

Main Methods:

  • Utilized machine-learned high-dimensional neural network potentials.
  • Performed converged path integral simulations at coupled cluster quality.
  • Simulated both H2O and D2O at ambient conditions.

Main Results:

  • Observed significant H/D quantum effects on water's rotational and translational dynamics.
  • Found minimal impact of H/D quantum effects on average intramolecular and H-bonding structures (approx. 1/1000 Å).
  • Demonstrated that NQEs increase fluctuations, making H2O more "liquid" than D2O.

Conclusions:

  • NQEs substantially alter water dynamics but minimally affect its average structure.
  • The "liquidness" of water is enhanced by NQEs, with H2O exhibiting greater liquidity than D2O.
  • Simulation results align well with experimental observations on water dynamics.