Related Experiment Video
Updated: Jul 14, 2026
14:11
Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Correlations among hydrogen bonds in liquid water
Paolo Raiteri1, Alessandro Laio, Michele Parrinello
1INFM, UdR Milano-Bicocca, Via Cozzi 53, I-20126 Milan, Italy. praiteri@phys.chem.ethz.ch
Physical Review Letters
|September 28, 2004
Summary
Computer simulations reveal that multiple hydrogen bonds in water significantly alter its properties near freezing. Coupled hydrogen bonds exhibit correlations not seen in independent bonds, introducing a new relaxation time.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Water's unique properties are largely dictated by its hydrogen bond network.
- Understanding hydrogen bond dynamics is crucial for predicting water's behavior under various conditions.
Purpose of the Study:
- To investigate the impact of multi-hydrogen bonded structures on water's static and dynamic properties.
- To analyze the statistical independence of coupled hydrogen bonds in water simulations.
Main Methods:
- Computer simulations utilizing the TIP5P water model.
- Analysis of dynamical and static properties, focusing on hydrogen bond correlations.
- Calculation of relaxation times and time persistence of hydrogen bond structures.
Main Results:
- Structures with two or more hydrogen bonds significantly influence water's properties, particularly near freezing.
- Short-time correlations between coupled hydrogen bonds deviate from statistical independence.
- An additional relaxation time of approximately 9 ps was observed near the freezing point.
- Time persistence of multi-hydrogen bonded structures correlates inversely with local density.
Conclusions:
- The statistical independence assumption is insufficient for describing coupled hydrogen bonds in water.
- Multi-hydrogen bond structures play a critical role in water's anomalous behavior near freezing.
- Local density is a key factor influencing the stability of water's hydrogen bond network.
Related Concept Videos
00:26Hydrogen Bonds
Hydrogen BondsHydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.Hydrogen Bonds Control the World!Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are...
01:07Cohesion
Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
On a surface,...
On a surface,...
02:34Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
01:23IR Spectrum Peak Broadening: Hydrogen Bonding
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular hydrogen bonding...
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular hydrogen bonding...
01:01Introduction to Chemical Bonds
Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
01:04Hydrogen Bonds
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...