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Related Concept Videos

Internal Energy and Formulation of the First Law01:19

Internal Energy and Formulation of the First Law

In thermodynamics, energy is used to describe and predict the behavior of physical systems. The internal energy (U) of a system is the sum of all microscopic forms of energy within the system, including molecular kinetic and potential energies, as well as contributions from electronic and nuclear energy levels. Although the individual components of internal energy cannot be measured directly, the internal energy of any system is well defined within thermodynamic theory.The first law of...
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The law of mass action states that "the rate of a chemical reaction is directly proportional to the product of the molar concentrations of the reactants." It means that the more 'active mass' or 'concentration' of the reactants present, the faster the reaction will proceed.In a chemical reaction, there are forward and reverse reactions. The forward reaction is the process where the reactants combine to form products. The reverse reaction is the process where the products break down to form the...
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Thermodynamic systems undergoing phase transitions or temperature changes experience energy transfer in the form of heat (q) and work (w). For a reversible phase change at constant temperature (T) and pressure (p), the process involves no chemical reaction but results in energy exchange between distinct phases.The heat transferred during this process corresponds to the latent heat of transition, which is the amount of heat energy absorbed or released by a substance when it changes from one...
Thermochemical Equations02:55

Thermochemical Equations

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).
Calculation of First-Law Quantities II01:24

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The first law of thermodynamics establishes that the change in internal energy of a system is given by ΔU = q + w, where q is the heat exchanged, and w is the work performed. For a perfect gas, both internal energy (U) and enthalpy (H) depend solely on temperature. Consequently, for any change of state, whether reversible or irreversible, the internal energy change is determined by integrating the heat capacity at constant volume, and the enthalpy change by integrating the heat capacity at...
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Thermal Sigmatropic Reactions: Overview

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.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...

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Characterization of Thermal Transport in One-dimensional Solid Materials
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Characterization of Thermal Transport in One-dimensional Solid Materials

Published on: January 26, 2014

Ab initio thermochemistry of solid-state materials.

Ralf Peter Stoffel1, Claudia Wessel, Marck-Willem Lumey

  • 1Institut für Anorganische Chemie, RWTH Aachen University, 52056 Aachen, Germany.

Angewandte Chemie (International Ed. in English)
|June 24, 2010
PubMed
Summary
This summary is machine-generated.

This study presents a quantum-chemical approach for solid-state thermochemistry, calculating atomic displacements and phonons to predict material properties and solve solid-state chemistry problems.

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Area of Science:

  • Solid-state chemistry
  • Quantum chemistry
  • Computational materials science

Background:

  • Understanding thermochemistry is crucial for designing new materials.
  • Accurate prediction of material properties requires robust theoretical frameworks.
  • Existing methods may have limitations in accuracy and scope.

Purpose of the Study:

  • Introduce an electronic-structure-theory-based approach for quantum-chemical thermochemistry of solids.
  • Provide a framework for calculating atomic displacements and phonons.
  • Demonstrate the application of this approach to various solid-state chemistry problems.

Main Methods:

  • Calculation of local and collective atomic displacements.
  • Elucidation of phonon dispersion relations and their computation.
  • Systematic construction of thermodynamic potentials from fundamental properties.
  • Analysis of computational accuracy and practical implementation.

Main Results:

  • Successful application to calculate activation energies in perovskite-like oxides.
  • Use of theoretical vibrational frequencies for crystal structure determination.
  • Treatment of pressure and temperature polymorphism in elemental tin.
  • Energetic classification of metastable tantalum oxynitrides.
  • Independent evaluation of thermochemical data for high-temperature superconductors.

Conclusions:

  • The presented approach offers a powerful tool for quantum-chemical thermochemistry of solids.
  • It enables the solution of diverse solid-state chemistry problems with predictable accuracy.
  • The method provides insights into material behavior under varying conditions and aids in data validation.