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Related Concept Videos

Van der Waals Equation01:10

Van der Waals Equation

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

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The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect.
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The Van der Waals Equation01:26

The Van der Waals Equation

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The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
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Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Optimization of an exchange-correlation density functional for water.

Michelle Fritz1, Marivi Fernández-Serra2, José M Soler3

  • 1Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain.

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Summary

We developed Data Projection onto Parameter Space (DPPS) to optimize electron density functionals for experimental data. This Bayesian approach improves density functional theory for liquid water, enhancing condensed water system predictions.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Density functional theory (DFT) is crucial for materials science but struggles with liquid water.
  • Existing ab initio functionals require optimization to match experimental data.
  • Accurate electron density functionals are needed for reliable condensed matter simulations.

Purpose of the Study:

  • To introduce a novel method, Data Projection onto Parameter Space (DPPS), for optimizing energy functionals.
  • To enhance the accuracy of DFT calculations, particularly for condensed water systems.
  • To investigate the limitations of current functionals and guide future improvements.

Main Methods:

  • DPPS optimizes energy functionals using experimental data and Bayesian inference.
  • The method constrains functionals to remain physically realistic, referencing existing ab initio models.
  • It maximizes the Bayesian probability of a functional's parameterization.

Main Results:

  • DPPS was applied to optimize a functional for water, resulting in the vdW-DF-w functional.
  • The study provides insights into DFT's poor performance for liquid water.
  • vdW-DF-w demonstrates excellent performance across various condensed water systems.

Conclusions:

  • DPPS offers a robust framework for developing accurate DFT functionals.
  • The optimized vdW-DF-w functional significantly advances the study of condensed water.
  • This work highlights the potential of data-driven approaches in quantum chemistry.