Related Experiment Video

Updated: Aug 7, 2026

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

Improved density functionals for water

Erin E Dahlke, Donald G Truhlar

    The Journal of Physical Chemistry. B
    |July 21, 2006
    PubMed
    Summary

    This study evaluates density functional methods for water clusters. New GGAs (Generalized Gradient Approximation) show improved accuracy for condensed-phase simulations of water and ice.

    More Related Videos

    Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

    Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

    Published on: April 8, 2020

    Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices09:31

    Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices

    Published on: March 27, 2019

    Related Concept Videos

    Density00:56

    Density

    Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
    Density, Specific Weight, Specific Gravity and Compressibility of Fluid01:27

    Density, Specific Weight, Specific Gravity and Compressibility of Fluid

    Density, specific weight, specific gravity, and compressibility are fundamental properties of fluids. Density is the mass per unit volume, characterizing the mass of a fluid system. It influences buoyancy, pressure, flow dynamics, viscosity, thermal conductivity, and sound propagation. For instance, in pipeline design, accurate density measurements ensure that the pipeline can handle the fluid's mass.
    Specific weight represents the weight per unit volume and is calculated by multiplying density...
    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...
    Crystal Density01:19

    Crystal Density

    The crystal lattice structure of a material allows us to determine how many molecules exist in its unit cell. With this information, alongside the unit-cell parameters - three distance parameters (a, b, c) and three angular parameters (α, β, γ).Density (ρ) = (Z × M) / (a × b × c × NA)where:Z is the number of formula units per unit cellM is the molar mass of the substancea, b, and c are the edge lengths of the unit cellNA is Avogadro’s numberFor a simple cubic lattice, atoms are located only at...
    Solubility Equilibria: Ionic Product of Water01:16

    Solubility Equilibria: Ionic Product of Water

    Pure water is a weak electrolyte; only a small amount ionizes into hydrogen and hydroxide ions. At any given temperature, the concentration of undissociated water is almost constant, so the ionic product of water is the product of the hydrogen and hydroxide ion concentrations, denoted as Kw. The square root of Kw gives the individual ion concentrations.
    The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le Chatelier's...