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Related Concept Videos

Pressure Variation in a Fluid at Rest01:11

Pressure Variation in a Fluid at Rest

In a fluid at rest, the pressure at any point beneath the fluid surface depends solely on the depth, not on the container's shape or size. This principle, known as hydrostatic pressure, arises because, in stationary fluids, there is no acceleration, meaning the forces within the fluid balance out. Only vertical forces, caused by the weight of the fluid above, contribute to pressure changes with depth.
When measuring pressure at two different levels within the fluid, the difference in pressure...
Basic Equation for Pressure Field01:13

Basic Equation for Pressure Field

The basic equation for a pressure field in fluid mechanics captures the balance of forces within any segment of fluid, providing a foundational understanding of how pressure changes within fluids under various forces. Generally, two main types of forces act on any part of a fluid: surface forces and body forces. Surface forces arise from pressure differences across points within the fluid, which result in net forces that can vary depending on the local pressure gradient. Body forces, on the...
Concept of Pressure at a Point01:15

Concept of Pressure at a Point

The concept of pressure at a point in a fluid establishes that pressure within a fluid is uniform in all directions at a specific location. This uniformity occurs because fluid molecules exert force evenly across any point due to their random motion and continuous collisions within the fluid. Pressure at a point is determined by the surrounding fluid molecules and is influenced by factors like depth and density, rather than by shape or orientation.
In a fluid at rest, pressure acts equally in...
Pressure of Fluids01:14

Pressure of Fluids

There are many examples of pressure in fluids in everyday life, such as in relation to blood (high or low blood pressure) and in relation to weather (high- and low-pressure weather systems). A given force can have a significantly different effect, depending on the area over which the force is exerted. For instance, a force applied to an area of 1 mm2 has a pressure that is 100 times greater than the same force applied to an area of 1 cm2. That's why a sharp needle is able to poke through skin...
Dalton's Law of Partial Pressure01:11

Dalton's Law of Partial Pressure

The partial pressure of a gas is a measure of the thermodynamic activity of the gas's molecules. The pressure that a gas would create if it occupied the total volume available is called the gas's partial pressure. If two or more gases are mixed together in a container, the molecules move randomly and collide with each other, causing them to reach thermal equilibrium. When the gases have the same temperature, their molecules have the same average kinetic energy. Thus, each gas obeys the ideal...
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Computing the local pressure in molecular dynamics simulations.

Thomas W Lion1, Rosalind J Allen

  • 1SUPA, School of Physics and Astronomy, The University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, UK. T.Lion-2@sms.ed.ac.uk

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 29, 2012
PubMed
Summary
This summary is machine-generated.

Accurate local pressure calculation in soft matter simulations is crucial. This study derives two equivalent virial-based methods for local pressure in molecular dynamics, proving effective even for small regions.

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Area of Science:

  • Computational physics and chemistry
  • Soft matter physics
  • Materials science

Background:

  • Accurate local pressure computation is essential for inhomogeneous soft matter simulations.
  • Existing methods for local pressure calculation in molecular dynamics can be complex or limited in scope.

Purpose of the Study:

  • To derive and present two simple, equivalent expressions for local pressure in molecular dynamics simulations.
  • To validate these expressions using simulations of inhomogeneous soft matter systems.

Main Methods:

  • Derivation of local pressure expressions based on the virial relation.
  • Implementation and application of two distinct summation approaches: within the region of interest and across the boundary.
  • Validation using molecular dynamics simulations of a model osmotic system.

Main Results:

  • Two equivalent and accurate expressions for atomistic local pressure were derived.
  • Both derived expressions yielded accurate results, even when applied to very small regions.
  • The methods are shown to be robust for inhomogeneous soft matter systems.

Conclusions:

  • The presented virial-based methods offer a simple and accurate approach to calculating local pressure in molecular dynamics.
  • These methods are suitable for analyzing inhomogeneous soft matter systems at small length scales.
  • The findings provide valuable tools for researchers simulating complex soft matter behavior.