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Related Concept Videos

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).
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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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Thermal Sigmatropic Reactions: Overview

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Thermodynamic Potentials

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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.
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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...

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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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A web service infrastructure for thermochemical data.

Christopher P Paolini1, Subrata Bhattacharjee

  • 1Computational Science Research Center and the Department of Mechanical Engineering, San Diego State University, 5500 Campanile Drive, San Diego, California 92182, USA. paolini@engineering.sdsu.edu

Journal of Chemical Information and Modeling
|June 12, 2008
PubMed
Summary

This study introduces a new Web Service infrastructure for computing thermochemical properties, enabling easier data retrieval and integration into various computational workflows for chemists and engineers.

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Area of Science:

  • Computational Chemistry
  • Chemical Informatics
  • Web Services Technology

Background:

  • Web Services are increasingly used for chemical data exchange.
  • Existing Web Services primarily focus on chemical structure data mining.
  • No established Web Service infrastructure exists for computing thermochemical properties.

Purpose of the Study:

  • To present a novel Web Service infrastructure for thermochemical data retrieval.
  • To demonstrate the utility and accessibility of this infrastructure for computational chemistry.
  • To enable seamless integration of thermochemical property calculations into diverse software environments.

Main Methods:

  • Development of a Web Service infrastructure specifically for thermochemical property computation.
  • Demonstration of Web Service accessibility via Java, JavaScript (AJAX), Microsoft Excel, and MATLAB.
  • Validation through the reproduction of a JANAF table.

Main Results:

  • Successful implementation of a Web Service infrastructure for thermochemical data.
  • Demonstrated ease of integration with multiple programming languages and applications.
  • Efficient reproduction of standard thermochemical data tables like JANAF.

Conclusions:

  • The developed Web Service infrastructure effectively facilitates thermochemical data retrieval.
  • This technology enhances computational chemistry workflows by providing accessible thermochemical data.
  • The infrastructure supports broad adoption across academic and industrial computational environments.