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Related Concept Videos

Susceptibility, Permittivity and Dielectric Constant01:26

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When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
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Parallel plate capacitors consist of two conducting plates separated by a certain distance. However, it is mechanically difficult to hold the large plates parallel to each other without actual contact. Hence, a dielectric layer is commonly placed between the plates, which provides an easy solution for holding the plates together with a small gap and increases the capacitance of the capacitor.
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Calorimetry is a technique used to measure the amount of heat involved in a chemical or physical process or to measure the heat transferred to or from a substance. The heat is exchanged with a calibrated and insulated device called the calorimeter. Calorimetry experiments are based on the assumption that there is no heat exchange between the insulated calorimeter and the external environment. The well-insulated calorimeters prevent the transfer of heat between the calorimeter and its external...
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Calorimeters are useful to determine the heat released or absorbed by a chemical reaction. Coffee cup calorimeters are designed to operate at constant (atmospheric) pressure and are convenient to measure heat flow (or enthalpy change) accompanying processes that occur in solution at constant pressure. A different type of calorimeter that operates at constant volume, colloquially known as a bomb calorimeter, is used to measure the energy produced by reactions that yield large amounts of heat and...
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Gauss's Law in Dielectrics01:17

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Consider a polar dielectric placed in an external field. In such a dielectric, opposite charges on adjacent dipoles neutralize each other, such that the net charge within the dielectric is zero. When a polar dielectric is inserted in between the capacitor plates, an electric field is generated due to the presence of net charges near the edge of the dielectric and the metal plates interface. Since the external electrical field merely aligns the dipoles, the dielectric as a whole is neutral. An...
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The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
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The dielectric constant: Reconciling simulation and experiment.

Miguel Jorge1, Leo Lue1

  • 1Department of Chemical and Process Engineering, University of Strathclyde, James Weir Building, 75 Montrose Street, Glasgow G1 1XJ, United Kingdom.

The Journal of Chemical Physics
|March 3, 2019
PubMed
Summary

This study introduces a correction for non-polarisable models to accurately predict dielectric constants. The method accounts for electronic polarization and potential energy surface mismatches, improving predictions for various compounds.

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Area of Science:

  • Computational chemistry
  • Materials science

Background:

  • Classical non-polarisable models often inaccurately predict dielectric constants.
  • Existing models do not fully account for electronic polarization or potential energy surface mismatches.

Purpose of the Study:

  • To develop a simple correction scheme to enhance dielectric constant predictions.
  • To incorporate electronic polarization and potential energy surface effects into classical models.

Main Methods:

  • Developed a correction scheme using experimental refractive index for electronic polarization.
  • Introduced an empirical scaling factor for point charges to address potential energy surface mismatches.
  • Validated the scheme on methanol and benchmark datasets.

Main Results:

  • The correction scheme significantly improved dielectric constant predictions.
  • Systematic underestimation of dielectric constants by standard models was eliminated.
  • The method showed remarkable improvements across four different models and diverse compounds.

Conclusions:

  • The proposed correction scheme effectively enhances the accuracy of classical non-polarisable models.
  • Accounting for electronic polarization and potential energy surface effects is crucial for accurate dielectric constant prediction.
  • The correction term should be integrated into future model development and validation.