Jove
Visualize
Contact Us

Related Experiment Videos

Dissociative water potential for molecular dynamics simulations.

T S Mahadevan1, S H Garofalini

  • 1Interfacial Molecular Science Laboratory, Department of Materials Science and Engineering, Rutgers University, Piscataway, New Jersey 08855, USA.

The Journal of Physical Chemistry. B
|July 3, 2007
PubMed
Summary
This summary is machine-generated.

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

Use of a dissociative potential to simulate hydration of Na+ and Cl- ions.

The journal of physical chemistry. B·2009
Same author

Transport of water in small pores.

Langmuir : the ACS journal of surfaces and colloids·2009
Same author

Thermal expansion of confined water.

Langmuir : the ACS journal of surfaces and colloids·2009
Same author

Molecular dynamics simulations of beta-SiC using both fixed charge and variable charge models.

The Journal of chemical physics·2008
Same author

Determining the radial pair-distribution function within intergranular amorphous films by numerical nanodiffraction.

Ultramicroscopy·2006
Same author

Application of the Wolf damped Coulomb method to simulations of SiC.

The Journal of chemical physics·2005
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

A new interatomic potential accurately simulates water's density and properties across temperatures and pressures. This molecular dynamics model captures water's behavior, including hydronium ion configurations, without dissociation at room temperature.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry

Background:

  • Accurate simulation of water's behavior is crucial for understanding chemical and physical processes.
  • Existing interatomic potentials often struggle to reproduce water's properties across a wide range of temperatures and pressures.

Purpose of the Study:

  • To develop a novel interatomic potential for molecular dynamics simulations of dissociative water.
  • To accurately reproduce water's density-temperature curve and other key properties.

Main Methods:

  • Development of a multibody potential including pair and three-body terms.
  • Utilized the Wolf summation method for long-range Coulomb interactions.
  • Incorporated temperature and pressure-dependent changes in short-range O-H repulsive interactions.

Related Experiment Videos

Main Results:

  • The new potential successfully reproduces the density-temperature curve of water (273 K–373 K at 1 atm) and high-pressure data.
  • Simulations accurately predict room-temperature properties: structure, cohesive energy, diffusion constant, vibrational spectrum, and liquid-vapor coexistence.
  • Observed Eigen and Zundel configurations, along with complex structures, during hydronium ion migration.

Conclusions:

  • The developed interatomic potential offers a significant improvement for simulating water's behavior under diverse conditions.
  • The model accurately captures essential thermophysical and structural properties of water.
  • It provides insights into hydronium ion behavior and migration dynamics within water clusters.