Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Videos

Modeling the cavitation free energy.

Franca Maria Floris¹

¹Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy. floris@dcci.unipi.it

The Journal of Physical Chemistry. B

|December 27, 2005

Summary

Researchers developed a new formula for cavitation free energy, accurately calculating it even for tiny, 1 Angstrom-sized cavities. This model improves upon classical methods by considering molecular behavior at the surface.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Method to Compute the Interaction Energy of a Molecule in Ground and Excited States with a Discrete Environment: The Case of Uracil in Water.

Journal of chemical theory and computation·2025

Same author

Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water.

The journal of physical chemistry. B·2022

Same author

Method to Compute the Solute-Solvent Dispersion Contribution to the Electronic Excitation Energy in Solution.

Journal of chemical theory and computation·2022

Same author

Excess Volumes from the Pressure Derivative of the Excess Chemical Potential: Testing Simple Models for Cavity Formation in Water.

ACS omega·2019

Same author

Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States.

Journal of chemical theory and computation·2016

Same author

Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study.

Journal of chemical theory and computation·2015

Area of Science:

Physical Chemistry
Computational Chemistry
Thermodynamics

Background:

Cavitation free energy is crucial for understanding molecular interactions in liquids.
Classical models often struggle to accurately predict free energy for small cavities.
Monte Carlo simulations provide valuable data for developing new theoretical models.

Purpose of the Study:

To derive a novel expression for computing cavitation free energy.
To accurately model the free energy for very small cavities (approx. 1 Angstrom).
To incorporate surface thermodynamics and molecular behavior into the model.

Main Methods:

Integration of a new model to fit the derivative of cavitation free energy with respect to cavity radius.
Utilized Monte Carlo simulation data for hard-sphere solutes in TIP4P water.
Introduced a transition function t(r) to describe behavior across different length scales.

Main Results:

The new expression accurately computes cavitation free energy for small cavities, outperforming classical models.
A term accounting for excess molecules at the dividing surface was successfully integrated.
Fitted surface tension values closely matched those from liquid/vapor interface simulations.

Conclusions:

The derived expression offers a more accurate and versatile method for calculating cavitation free energy.
The model's success for small cavities highlights the importance of considering surface thermodynamics.
This work provides a robust computational tool for studying solvation phenomena.

Related Experiment Videos