Jove
Visualize
Contact Us
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

Related Experiment Videos

A polarizable continuum model for molecules at diffuse interfaces.

Luca Frediani1, Roberto Cammi, Stefano Corni

  • 1Dipartimento di Chimica, Università di Parma, Viale delle Scienze 17/A, 43100, Italy.

The Journal of Chemical Physics
|July 23, 2004
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

Exploring channelrhodopsin-2 and gold nanocluster interaction: a route to control the protein photocycle.

Nanoscale·2026
Same author

A computational approach for the calculation of two-dimensional infrared spectra: Application to the amide I band.

The Journal of chemical physics·2026
Same author

Computational Simulation of a Surface Plasmonic Resonance Biosensor for β2-Microglobulin Based on Electrolyte-Gated Graphene.

Sensors (Basel, Switzerland)·2026
Same author

Exciton-driven photoisomerization in photoswitch-quantum dot nanohybrids.

Nanoscale·2026
Same author

Time-Dependent Open-Quantum Approach to Two-Dimensional Electronic Spectroscopy within a GW/BSE Active Space.

Journal of chemical theory and computation·2026
Same author

Effect of Pressure on Molecular and Transition-State Geometries.

Journal of chemical theory and computation·2026
Same journal

Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA.

The Journal of chemical physics·2026
Same journal

Vesicle size and membrane composition control monomer transfer pathways in multicomponent lipid vesicles.

The Journal of chemical physics·2026
Same journal

Polaron-mediated exciton dynamics of P(NDI2OD-T2) unveiled by transient absorption spectroscopy under electrochemical conditions.

The Journal of chemical physics·2026
Same journal

Green-Kubo relation in a mesoscale odd fluid model.

The Journal of chemical physics·2026
Same journal

Nitrogenation of microscopic MoS2 surfaces by oxidation scanning probe lithography.

The Journal of chemical physics·2026
Same journal

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies.

The Journal of chemical physics·2026
See all related articles

This study introduces a new diffuse interface model for continuum solvation, enhancing accuracy for molecules at fluid interfaces. The model uses a position-dependent dielectric permittivity, overcoming numerical issues with sharp boundaries.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Continuum models commonly simplify interfaces as sharp dielectric boundaries.
  • This simplification limits accurate solvation energy calculations for molecules at interfaces.
  • Existing models struggle with numerical stability due to abrupt permittivity changes.

Purpose of the Study:

  • To extend the polarizable continuum model (PCM) for improved solvation effect calculations at fluid interfaces.
  • To develop a model that accurately represents diffuse interfaces beyond the planar dielectric approximation.
  • To overcome numerical limitations associated with sharp boundaries in continuum solvation models.

Main Methods:

  • Developed a diffuse interface model with a position-dependent electric permittivity.

Related Experiment Videos

  • Employed integral equation formalism to compute the reaction field.
  • Utilized numerically obtained Green's functions for flexibility in permittivity profiles.

    • Main Results:

    • The diffuse interface model successfully describes solvation effects at liquid/liquid and liquid/vapor interfaces.
    • The model handles complex structures like membranes and multilayers.
    • Smooth permittivity variation prevents numerical divergences encountered with sharp interfaces.

    Conclusions:

    • The extended PCM with a diffuse interface offers a more realistic and numerically stable approach to solvation at interfaces.
    • This model enhances the study of interfacial phenomena in various chemical and biological systems.
    • Further applications and limitations of the model are discussed, paving the way for future refinements.