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Related Concept Videos

Thermodynamic Potentials01:26

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
Thermodynamics: Chemical Potential and Activity01:10

Thermodynamics: Chemical Potential and Activity

The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
Thermodynamic Properties of Ideal Solutions01:19

Thermodynamic Properties of Ideal Solutions

For an ideal liquid solution, the standard state of each component is defined as the pure liquid at the temperature and pressure of the solution. Similarly, for solid solutions, the standard state is the pure solid. The chemical potentials of the components in the ideal solution are compared to the chemical potentials of the pure substances in their standard states. These standard states provide a reference point for calculating the thermodynamic properties of ideal solutions.For ideal...
Thermodynamic Processes01:25

Thermodynamic Processes

A thermodynamic process is a path through a sequence of states that takes a system from an initial state to a final state. In a cyclic process, the system returns to its initial state, so the changes in state properties and state functions (ΔT, Δp, ΔV, ΔU, ΔH) over one complete cycle are zero. However, heat and work transfers can still occur during the cycle, and the net heat and net work over the cycle need not be zero.A reversible process occurs when the system is infinitesimally close to...
Path Between Thermodynamics States01:21

Path Between Thermodynamics States

Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
Thermodynamic Systems01:06

Thermodynamic Systems

A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of  tea boiling in a kettle. The tea and...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

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Published on: April 8, 2020

Thermopower of molecular junctions: an ab initio study.

San-Huang Ke1, Weitao Yang, Stefano Curtarolo

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

Nano Letters
|February 11, 2009
PubMed
Summary

Researchers developed a new computational method to accurately predict the thermopower of molecular nanojunctions. This advance enables efficient exploration of novel materials for thermoelectric applications.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Nanotechnology

Background:

  • Molecular nanojunctions show promise for efficient thermoelectric energy conversion.
  • Thermopower measurements have been reported for some conjugated molecular systems with gold electrodes.
  • A predictive method is needed to explore the vast potential of metal/molecule systems.

Purpose of the Study:

  • To develop and validate an accurate and efficient computational approach for calculating the thermopower of molecular nanojunctions.
  • To enable the screening of novel metal/molecule systems for thermoelectric applications.

Main Methods:

  • Utilized the single-particle Green function (SPGF) method.
  • Integrated SPGF with density functional theory (DFT) using B3LYP and PBE0 energy functionals.
  • Applied the method to conjugated molecular nanojunctions with gold electrodes.

Main Results:

  • Achieved systematic and good agreement between theoretical calculations and experimental thermopower data.
  • The accuracy for thermopower calculations significantly surpassed that of comparable conductance calculations.
  • Demonstrated the effectiveness of the SPGF-DFT approach for predicting thermopower.

Conclusions:

  • The developed SPGF-DFT method provides a reliable and efficient tool for calculating molecular nanojunction thermopower.
  • This approach facilitates the discovery of new materials for advanced thermoelectric devices.
  • The accuracy highlights the potential of computational methods in guiding experimental research in molecular electronics.