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 Concept Videos

Indefinite Integrals01:25

Indefinite Integrals

The water inflow rate into a storage tank is not constant but increases over time. Initially, the pump delivers water at a rate of 5 L/min. However, the inflow rate increases by 2 L/min for each additional minute due to rising pressure or system adjustments. This scenario can be described mathematically by a linear function:It is necessary to integrate the inflow rate function to measure the total volume of water added to the tank over time. The total water volume V(t) is obtained by performing...

You might also read

Related Articles

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

Sort by
Same author

Interference effects on the x-ray emission spectra of liquid water and analysis of an attosecond pump-probe model.

The Journal of chemical physics·2026
Same author

Ketal Protection of Glycerol for Selective Electrosynthesis of Glyceric Acid in Highly Alkaline Media.

Angewandte Chemie (International ed. in English)·2026
Same author

The role of Fe(III) and water in the oxidation of chalcopyrite.

Journal of molecular modeling·2026
Same author

Exploring quantum active learning for materials design and discovery.

Physical chemistry chemical physics : PCCP·2026
Same author

Spatially Engineered NiAu Heterodimer-Decorated n-Si Photoanode for Efficient Solar-Driven Glucose Oxidation.

Nano letters·2026
Same author

Seeking metal-organic frameworks for hydrogen storage using classical and quantum active learning.

Physical chemistry chemical physics : PCCP·2025

Related Experiment Video

Updated: Jun 5, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

9.3K

Accurate SCC-DFTB Parametrization for Bulk Water.

Maicon Pierre Lourenço1, Egon Campos Dos Santos2,3, Lars G M Pettersson3

  • 1Departamento de Quı́mica e Fı́sica-Centro de Ciências Exatas, Naturais e da Saúde (CCENS), Universidade Federal do Espı́rito Santo, 29500-000, Alegre, Espı́rito Santo Brasil.

Journal of Chemical Theory and Computation
|February 11, 2020
PubMed
Summary

New repulsion parameters for Self-Consistent-Field Density-Functional Tight-Binding (SCC-DFTB) accurately model liquid water properties. These enhanced parameters improve simulations of water structure, dynamics, and interactions with minerals like pyrite.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.2K
High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
08:48

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water

Published on: April 28, 2022

2.0K

Related Experiment Videos

Last Updated: Jun 5, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

9.3K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.2K
High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
08:48

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water

Published on: April 28, 2022

2.0K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Accurate modeling of liquid water is crucial for understanding chemical and physical processes.
  • Existing Self-Consistent-Field Density-Functional Tight-Binding (SCC-DFTB) parameters require refinement for water simulations.

Purpose of the Study:

  • To develop and validate new SCC-DFTB repulsion parameters for improved description of bulk liquid water.
  • To assess the performance of these parameters for various properties including structure, dynamics, and reactions.

Main Methods:

  • Redesigned SCC-DFTB repulsion parameters using the material science (matsci) set.
  • Applied iterative Boltzmann inversion (IBI) to correct O-H and O-O repulsion energy contributions.
  • Validated parameters against experimental data for radial distribution functions, binding energies, and self-diffusion coefficients.

Main Results:

  • The new water-matsci parameters yield radial distribution functions in excellent agreement with experimental data.
  • Calculated binding energies, self-diffusion coefficients, and density show good performance compared to reference data.
  • Demonstrated reliable application for water adsorption on pyrite, combining water-matsci and matsci parameters.

Conclusions:

  • The developed water-matsci parameters offer a significant improvement for simulating liquid water properties using SCC-DFTB.
  • These parameters enable more accurate investigations of complex systems involving water, such as mineral adsorption.
  • The study provides a robust computational tool for materials science and physical chemistry research.