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Related Concept Videos

Thermodynamic Potentials01:26

Thermodynamic Potentials

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...
Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
Gibbs Free Energy02:39

Gibbs Free Energy

One of the challenges of using the second law of thermodynamics to determine if a process is spontaneous is that it requires measurements of the entropy change for the system and the entropy change for the surroundings. An alternative approach involving a new thermodynamic property defined in terms of system properties only was introduced in the late nineteenth century by American mathematician Josiah Willard Gibbs. This new property is called the Gibbs free energy (G) (or simply the free...
Intermolecular Forces03:13

Intermolecular Forces

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...
Intermolecular Forces03:13

Intermolecular Forces

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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computing free energy hypersurfaces for anisotropic intermolecular associations.

Johan Strümpfer1, Kevin J Naidoo

  • 1Department of Chemistry, University of Cape Town, Rondebosch 7701, South Africa.

Journal of Computational Chemistry
|May 23, 2009
PubMed
Summary

We developed a new multidimensional free energy method to analyze molecular interactions. This approach reveals detailed orientation-dependent forces crucial for understanding complex systems like protein conformation and liquids.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Statistical Mechanics

Background:

  • Adaptive reaction coordinate force biasing has been used for calculating free energies of conformation and chemical reactions.
  • Existing methods often provide limited dimensionality for complex molecular interactions.

Purpose of the Study:

  • To generalize adaptive reaction coordinate force biasing for multidimensional free energy calculations.
  • To introduce the "free energies from adaptive reaction coordinate forces" (FARCF) method.
  • To calculate multidimensional intermolecular orientational free energy (W(r, θ1, θ2, φ)) for complex systems.

Main Methods:

  • Developed a generalized adaptive reaction coordinate force biasing method.
  • Calculated multidimensional intermolecular orientational free energy (W(r, θ1, θ2, φ)) for TIP3P, TIP4P, and TIP5P water dimer models in vacuum.
  • Compared multidimensional results with traditional one-dimensional distance free energy profiles.

Main Results:

  • The FARCF method successfully calculates multidimensional free energies.
  • W(r, θ1, θ2, φ) hypersurfaces provide significantly more configurational information than 1D profiles.
  • While 1D profiles showed minor differences between water models, 4D hypersurfaces revealed distinct energetic reasons for their differing condensed-phase behaviors.

Conclusions:

  • The FARCF method offers a powerful tool for investigating orientationally dependent interactions in anisotropic systems.
  • Multidimensional free energy surfaces are essential for accurately parameterizing intermolecular potentials (e.g., Gay-Berne) in coarse-grained simulations.
  • This approach elucidates the subtle energetic differences between water models that impact their simulation of condensed-phase properties like tetrahedrality.