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Thermochemical Equations02:55

Thermochemical Equations

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For a chemical reaction (the system) carried out at constant pressure – with the only work done caused by expansion or contraction – the enthalpy of reaction (also called the heat of reaction, ΔHrxn) is equal to the heat exchanged with the surroundings (qp).
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Thermodynamic Potentials01:26

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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...
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Thermodynamics: Chemical Potential and Activity01:10

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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.
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Thermal Sigmatropic Reactions: Overview01:16

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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
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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.
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Thermodynamics: Activity Coefficient01:24

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Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
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Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
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A thermoelectric materials database auto-generated from the scientific literature using ChemDataExtractor.

Odysseas Sierepeklis1, Jacqueline M Cole2,3

  • 1Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, UK.

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|October 22, 2022
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Summary

A new database of thermoelectric materials properties was automatically generated from scientific literature. This resource aids data science applications in thermoelectric materials analysis and design.

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Area of Science:

  • Materials Science
  • Chemistry
  • Data Science

Background:

  • Thermoelectric materials are crucial for energy conversion technologies.
  • Extracting property data from scientific literature is challenging and time-consuming.
  • Existing databases may lack comprehensive, up-to-date information.

Purpose of the Study:

  • To create the first automatically-generated database of thermoelectric materials properties.
  • To curate a large dataset of chemical entities and their thermoelectric properties (ZT, κ, S, σ, PF) linked to temperature (T).
  • To facilitate data science applications in thermoelectric materials research.

Main Methods:

  • Utilized ChemDataExtractor 2.0, a chemistry-aware natural language processing toolkit.
  • Implemented rule-based sentence simplification for data extraction.
  • Automated data mining from 60,843 scientific papers across three major publishers.
  • Extracted 22,805 data records covering 10,641 unique chemical names.

Main Results:

  • Developed a thermoelectric-materials database with 22,805 records.
  • Achieved a precision of 82.25% in data extraction.
  • The database includes key thermoelectric properties (ZT, κ, S, σ, PF) and their corresponding temperatures.
  • Successfully extracted data for 10,641 unique chemical entities.

Conclusions:

  • The auto-generated database represents a significant advancement in curating thermoelectric materials data.
  • Public availability of this database will accelerate data science-driven research in thermoelectrics.
  • This resource supports improved analysis, design, and prediction of thermoelectric materials.