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Thermodynamic Potentials

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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.

Van der Waals Equation

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.
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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...

Intermolecular Forces

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

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

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Interatomic potential-based semiclassical theory for Lennard-Jones fluids.

A V Raghunathan¹, J H Park, N R Aluru

¹Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

The Journal of Chemical Physics

|November 13, 2007

Summary

This summary is machine-generated.

A new semiclassical theory accurately predicts fluid behavior in channels. This method is faster than simulations for studying fluid confinement from macroscale to atomic scales.

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Published on: December 4, 2017

Area of Science:

Physical Chemistry
Materials Science
Computational Physics

Background:

Understanding fluid behavior in confined spaces is crucial for various applications.
Atomistic simulations are computationally expensive for large-scale confinement studies.

Purpose of the Study:

To develop a computationally efficient theory for predicting fluid concentration and potential profiles in channels.
To validate the theory against molecular dynamics simulations.

Main Methods:

An interatomic potential-based semiclassical theory was formulated.
The theory utilizes Lennard-Jones parameters, wall density, and fluid concentration as inputs.
Investigated fluid confinement in channels with widths from 2 to 100 times the fluid-fluid LJ distance parameter (sigma ff).

Main Results:

The semiclassical theory accurately predicts concentration and potential profiles.
Results show good agreement with equilibrium molecular dynamics simulations.
The method demonstrates robustness and speed for predicting interfacial and bulk fluid phenomena.

Conclusions:

The proposed semiclassical theory offers a rapid and accurate alternative to computationally expensive simulations.
This theory is effective for studying fluid confinement across a wide range of channel widths, from macroscale to a few atomic diameters.