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Related Concept Videos

States of Water01:23

States of Water

Water exists in any one of the three classical states: solid (ice), liquid (water), and gas (steam or water vapor). The state of water depends on i) the intermolecular forces that draw molecules together and ii) the kinetic energy that leads to movements that pull them apart.
Water freezes when the intermolecular forces are greater than the kinetic energy. Unlike most other substances, water is less dense in its solid state than in its liquid state. This is because each water molecule can form...
Membrane Fluidity01:23

Membrane Fluidity

Cell membranes are composed of phospholipids, proteins, and carbohydrates loosely attached to one another through chemical interactions. Molecules are generally able to move about in the plane of the membrane, giving the membrane its flexible nature called fluidity. Two other features of the membrane contribute to membrane fluidity: the chemical structure of the phospholipids and the presence of cholesterol in the membrane.
Membrane Fluidity01:26

Membrane Fluidity

Membrane fluidity is explained by the fluid mosaic model of the cell membrane, which describes the plasma membrane structure as a mosaic of components—including phospholipids, cholesterol, proteins, and carbohydrates—that gives the membrane a fluid character.
Mosaic nature of the membrane
The mosaic characteristic of the membrane helps the plasma membrane remain fluid. The integral proteins and lipids exist as separate but loosely-attached molecules in the membrane. The membrane is a relatively...
Temperature Dependent Deformation01:12

Temperature Dependent Deformation

In a nonhomogeneous rod made up of steel and brass, restrained at both ends and subjected to a temperature change, several steps are involved in calculating the stress and compressive load. Due to the problem's static indeterminacy, one end support is disconnected, allowing the rod to experience the temperature change freely. Next, an unknown force is applied at the free end, triggering deformations in the rod's steel and brass portions. These deformations are then calculated and added together...
Heating and Cooling Curves02:44

Heating and Cooling Curves

When a substance—isolated from its environment—is subjected to heat changes, corresponding changes in temperature and phase of the substance is observed; this is graphically represented by heating and cooling curves.
For instance, the addition of heat raises the temperature of a solid; the amount of heat absorbed depends on the heat capacity of the solid (q = mcsolidΔT). According to thermochemistry, the relation between the amount of heat absorbed or released by a substance, q, and its...
Role of Water in Human Biology01:27

Role of Water in Human Biology

Water is the one of the most significant components of the human body; it plays a crucial role in several physiological activities because of its unique physicochemical properties. Importantly, it helps to regulate body temperature and is the chief component of several body fluids.
Water's Solvent Properties
Since water is a polar molecule with slightly positive and slightly negative charges, ions and polar molecules can readily dissolve in it. Therefore, it is referred to as a solvent, a...

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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

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

Published on: May 27, 2018

Water structure-forming capabilities are temperature shifted for different models.

Roman Shevchuk1, Diego Prada-Gracia, Francesco Rao

  • 1Freiburg Institute for Advanced Studies, University of Freiburg, Freiburg, Germany.

The Journal of Physical Chemistry. B
|June 2, 2012
PubMed
Summary

This study compares seven classical water models, revealing that all share similar structural patterns when accounting for temperature shifts. Models accurately predicting water's density maximum show enhanced stabilization of local hydrogen-bonded structures.

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Area of Science:

  • Computational chemistry and molecular dynamics simulations.
  • Investigating the structural properties of water at the molecular level.

Background:

  • Numerous classical water models exist for molecular simulations, each with varying accuracy in reproducing real water properties.
  • Previous studies primarily focused on ensemble properties, with limited analysis of microscopic structural behavior.

Purpose of the Study:

  • To compare the local structure-forming capabilities of seven widely used classical water models.
  • To analyze the influence of temperature on hydrogen bond configurations up to the second solvation shell.

Main Methods:

  • Utilized seven classical water models: SPC, SPC/E, TIP3P, TIP4P, TIP4P-Ew, TIP4P/2005, and TIP5P.
  • Introduced order parameters to quantify hydrogen bond configurations up to the second solvation shell.
  • Simulated temperatures ranging from 210 K to 350 K.

Main Results:

  • All compared water models exhibit a common structural pattern, which aligns when a temperature shift is applied, forming a master curve.
  • Models accurately reproducing the density maximum of water demonstrate increased stabilization of fully coordinated structures extending to at least two solvation shells.

Conclusions:

  • A self-consistent protocol for atomic-level structural comparison of water models has been established.
  • This protocol can help elucidate how different water models affect protein structure and dynamics in simulations.