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Related Concept Videos

Thermodynamic Systems01:06

Thermodynamic Systems

9.0K
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...
9.0K
Thermodynamic Potentials01:26

Thermodynamic Potentials

1.7K
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...
1.7K
Thermodynamic Background01:18

Thermodynamic Background

17
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...
17
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.6K
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...
2.6K
Path Between Thermodynamics States01:21

Path Between Thermodynamics States

4.7K
Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
4.7K
Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

3.2K
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.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
3.2K

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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The OpenCalphad thermodynamic software interface.

Bo Sundman1, Ursula R Kattner2, Christophe Sigli3

  • 1INSTN, CEA Saclay, France.

Computational Materials Science
|March 7, 2017
PubMed
Summary
This summary is machine-generated.

Accurate thermodynamic data are crucial for materials simulations. The new Open-Calphad (OC) software provides fast, parallelized thermodynamic calculations, improving the prediction of phase transformations and material properties.

Keywords:
CALPHADComputational ThermodynamicsFree SoftwareParallel ComputingPhase TransformationsSimulations

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Area of Science:

  • Materials Science
  • Computational Thermodynamics
  • Chemical Engineering

Background:

  • Accurate thermodynamic data are essential for simulating materials processes, determining stable phases, and predicting phase transformations.
  • Current thermodynamic software often relies on pre-calculated lookup tables, introducing uncertainties due to interpolation and extrapolation.
  • Existing software limitations hinder the accurate prediction of metastable states crucial for understanding phase transformations.

Purpose of the Study:

  • To introduce the Open-Calphad (OC) software, a novel thermodynamic software.
  • To highlight the capabilities of OC in providing accurate and consistent thermodynamic data for materials simulations.
  • To demonstrate the versatility of OC through diverse application examples.

Main Methods:

  • Computational thermodynamics principles.
  • Development of fully parallelized thermodynamic software (Open-Calphad).
  • Application of OC software to materials simulation case studies.

Main Results:

  • Open-Calphad (OC) is the first thermodynamic software with full parallelization capabilities.
  • OC software enables accurate and consistent thermodynamic data generation for materials simulations.
  • Demonstrated versatility of OC across four distinct application examples.

Conclusions:

  • The Open-Calphad software significantly advances computational thermodynamics by offering parallelized calculations.
  • OC software improves the accuracy and efficiency of predicting phase transformations and material properties.
  • OC provides a versatile tool for researchers in materials science and related fields.