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Related Concept Videos

Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

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 one, the...
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

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.
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

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 spin-active...
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...
Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not contribute to...
Atomic Nuclei: Magnetic Resonance01:05

Atomic Nuclei: Magnetic Resonance

The number of nuclear spins aligned in the lower energy state is slightly greater than those in the higher energy state. In the presence of an external magnetic field, as the spins precess at the Larmor frequency, the excess population results in a net magnetization oriented along the z axis. When a pulse or a short burst of radio waves at the Larmor frequency is applied along the x axis, the coupling of frequencies causes resonance and flips the nuclear spins of the excess population from the...

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Updated: May 18, 2026

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

Anomalous nuclear quantum effects in ice.

B Pamuk1, J M Soler, R Ramírez

  • 1Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800, USA.

Physical Review Letters
|September 26, 2012
PubMed
Summary
This summary is machine-generated.

Replacing hydrogen with deuterium in water ice causes unexpected expansion, contrary to normal isotope effects. This study explains this anomaly using advanced computational methods and confirms a related oxygen isotope effect.

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Last Updated: May 18, 2026

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

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Published on: June 7, 2018

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LabVIEW-operated Novel Nanoliter Osmometer for Ice Binding Protein Investigations
09:32

LabVIEW-operated Novel Nanoliter Osmometer for Ice Binding Protein Investigations

Published on: February 4, 2013

Area of Science:

  • Physical Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Water ice exhibits an unexplained anomaly where deuterium substitution (2H) for hydrogen (1H) causes lattice expansion.
  • This anomalous expansion increases with temperature, contradicting typical isotope effects.

Purpose of the Study:

  • To explain the anomalous volume expansion of deuterated water ice.
  • To investigate the temperature dependence of this isotope effect.
  • To predict and verify related isotopic effects in water ice.

Main Methods:

  • Ab initio density-functional theory (DFT) calculations were employed to model water ice.
  • Theoretical modeling was used to understand the underlying quantum mechanical principles.
  • Experimental verification was performed to confirm theoretical predictions.

Main Results:

  • The study successfully explains the anomalous expansion of deuterated water ice using DFT.
  • The temperature dependence of the deuterium isotope effect was accurately reproduced.
  • A counter-effect was predicted and experimentally confirmed: replacing oxygen-16 (16O) with oxygen-18 (18O) causes lattice contraction.

Conclusions:

  • Ab initio DFT provides a robust framework for understanding isotopic effects in water ice.
  • The anomalous expansion of deuterated ice is a quantum mechanical phenomenon.
  • Isotopic substitution in water ice can lead to predictable, yet counterintuitive, changes in lattice volume.