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Nitrogen Compound Characterization in Fuels by Multidimensional Gas Chromatography

Nitrogen Compound Characterization in Fuels by Multidimensional Gas Chromatography

Published on: May 15, 2020

Thermochemical properties and group values for nitrogen-containing molecules.

Robert W Ashcraft¹, William H Green

¹Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

The Journal of Physical Chemistry. A

|August 30, 2008

Summary

New thermochemical group additivity values for C/H/O/N molecules containing nitrogen functional groups were calculated. These values aid in understanding fuel combustion and atmospheric chemistry processes.

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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

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Area of Science:

Computational Chemistry
Thermochemistry
Chemical Kinetics

Background:

Accurate thermochemical data are crucial for modeling chemical reactions.
Nitrogen-containing functional groups play significant roles in energy and atmospheric processes.
Existing group additivity methods may lack comprehensive data for diverse nitrogen functionalities.

Purpose of the Study:

To derive gas-phase thermochemical group additivity values for noncyclic C/H/O/N molecules.
To provide enthalpy of formation, entropy, and heat capacity values for 49 atom-centered groups.
To support the analysis of fuel-bound and molecular nitrogen in energy and atmospheric chemistry.

Main Methods:

Utilized CBS-QB3 computational chemistry calculations.
Analyzed 105 noncyclic molecules with nitrile, nitro, nitroso, nitrite, nitrate, amine, imino, and azo groups.
Incorporated hindered internal rotations using rotor potential energy scans and the one-dimensional Schrodinger equation.

Main Results:

Derived thermochemical values for 49 atom-centered groups.
Achieved average 95% confidence intervals of 1.4 kcal/mol for enthalpy, 1.3 cal/mol·K for entropy, and 1.0 cal/mol·K for heat capacity.
Developed a valuable dataset for computational chemistry applications.

Conclusions:

The derived group values offer a reliable resource for thermochemical calculations.
These values are applicable to automatic reaction mechanism generation tools.
The data will enhance studies on the role of nitrogen in energy-related and atmospheric processes.