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Related Concept Videos

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 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 Binding Energy02:13

Nuclear Binding Energy

The difference between the calculated and experimentally measured masses is known as the mass defect of the atom. In the case of helium-4, the mass defect indicates a “loss” in mass of 4.0331 amu – 4.0026 amu = 0.0305 amu. The loss in mass accompanying the formation of an atom from protons, neutrons, and electrons is due to the conversion of that mass into energy that is evolved as the atom forms. The nuclear binding energy is the energy produced when the atoms’ nucleons are bound together;...
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...
Nuclear Stability03:18

Nuclear Stability

Protons and neutrons, collectively called nucleons, are packed together tightly in a nucleus. With a radius of about 10−15 meters, a nucleus is quite small compared to the radius of the entire atom, which is about 10−10 meters. Nuclei are extremely dense compared to bulk matter, averaging 1.8 × 1014 grams per cubic centimeter. If the earth’s density were equal to the average nuclear density, the earth’s radius would be only about 200 meters.
To hold positively charged protons together in the...

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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Nuclear quantum effects in water.

Joseph A Morrone1, Roberto Car

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

Physical Review Letters
|September 4, 2008
PubMed
Summary
This summary is machine-generated.

Nuclear quantum effects improve simulations of water and ice. Path-integral simulations accurately predict proton momentum distribution, matching experimental data for quantum simulations.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • First-principles simulations are crucial for understanding water and ice properties.
  • Accurately modeling nuclear quantum effects is challenging but essential for precise simulations.

Purpose of the Study:

  • To investigate the impact of nuclear quantum effects on simulations of liquid water and ice.
  • To compute the proton momentum distribution using advanced simulation techniques.

Main Methods:

  • Path-integral Car-Parrinello molecular dynamics simulations were employed.
  • A novel open path-integral molecular dynamics methodology was utilized for proton momentum distribution calculations.

Main Results:

  • Inclusion of nuclear quantum effects systematically enhanced the agreement between simulations and experimental data for liquid water.
  • Computed proton momentum distributions showed excellent agreement with experimental results.

Conclusions:

  • Nuclear quantum effects are vital for accurate first-principles simulations of water and ice.
  • The developed open path-integral molecular dynamics method is effective for calculating proton momentum distributions, validating experimental findings.