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Noble Gases02:54

Noble Gases

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The elements in group 18 are noble gases (helium, neon, argon, krypton, xenon, and radon). They earned the name “noble” because they were assumed to be nonreactive since they have filled valence shells. In 1962, Dr. Neil Bartlett at the University of British Columbia proved this assumption to be false.
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Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

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Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

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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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Gas solubility in liquids forms liquid-gas solutions, such as soft drinks, where carbon dioxide is dissolved in water, and the ocean, where the solubility of oxygen and carbon dioxide supports marine life. The ability of oceans to dissolve gases impacts weather conditions in the troposphere.However, gas-liquid interactions vary. For instance, hydrogen chloride gas is highly soluble in water, while oxygen's solubility is much lower. Because these solutions are non-ideal, Raoult’s law,...
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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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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Optimizing Noble Gas-Water Interactions via Monte Carlo Simulations.

Oliver Warr1,2, Chris J Ballentine1,2, Junju Mu3

  • 1School of Earth, Atmospheric and Environmental Sciences, Williamson Building, University of Manchester , Manchester M13 9PL, United Kingdom.

The Journal of Physical Chemistry. B
|October 10, 2015
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Summary

Optimized noble gas-water potentials improve simulations by adjusting interaction parameters. This leads to accurate Henry's coefficients and better predictions for CO2-H2O systems and diffusion in water.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Standard Lorentz-Berthelot mixing rules inaccurately model noble gas-water interactions.
  • This inaccuracy leads to significant deviations in simulated Henry's coefficients from experimental values.
  • The potential well term (εij) is crucial for accurately representing noble gas-water interactions.

Purpose of the Study:

  • To develop optimized noble gas-water Lennard-Jones 6-12 pair potentials.
  • To improve the accuracy of simulated Henry's coefficients for noble gases in water.
  • To provide reliable interaction potentials for modeling multiphase geological systems.

Main Methods:

  • Optimized noble gas-water Lennard-Jones 6-12 pair potentials were developed for each noble gas.
  • The εij term was scaled for helium, neon, argon, and krypton to match experimental Henry's coefficients.
  • No scaling was applied to xenon due to its sensitive εij term and initial reasonable agreement.

Main Results:

  • Optimized potentials significantly improved agreement with experimental Henry's coefficients for helium, neon, argon, and krypton.
  • The developed potentials accurately predicted partitioning in CO2-H2O binary systems.
  • Accurate diffusion coefficients in ambient water were also predicted using the optimized potentials.

Conclusions:

  • The optimized pair potentials provide a robust foundation for future molecular modeling of multiphase geological systems.
  • Adjusting the εij term is critical for accurate simulation of noble gas-water interactions.
  • The validated potentials enhance the reliability of computational studies in geochemistry and materials science.