The calculation of thermodynamic properties of molecules
- Author
- Veronique Van Speybroeck (UGent) , Rafiqul Gani and Robert Johan Meier
- Organization
- Abstract
- Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e. '1 kcal mol(-1)'. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements ( critical review, 83 references).
- Keywords
- VAPORIZATION ENTHALPIES, CONJUGATION OPERATORS, HEAT-CAPACITY, LIQUID ORGANIC-COMPOUNDS, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATIONS, PURE-COMPONENT PROPERTIES, GROUP ADDITIVE VALUES, PHASE N-ALKANES, QUANTUM MONTE-CARLO
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-937366
- MLA
- Van Speybroeck, Veronique, Rafiqul Gani, and Robert Johan Meier. “The Calculation of Thermodynamic Properties of Molecules.” CHEMICAL SOCIETY REVIEWS 39.5 (2010): 1764–1779. Print.
- APA
- Van Speybroeck, V., Gani, R., & Meier, R. J. (2010). The calculation of thermodynamic properties of molecules. CHEMICAL SOCIETY REVIEWS, 39(5), 1764–1779.
- Chicago author-date
- Van Speybroeck, Veronique, Rafiqul Gani, and Robert Johan Meier. 2010. “The Calculation of Thermodynamic Properties of Molecules.” Chemical Society Reviews 39 (5): 1764–1779.
- Chicago author-date (all authors)
- Van Speybroeck, Veronique, Rafiqul Gani, and Robert Johan Meier. 2010. “The Calculation of Thermodynamic Properties of Molecules.” Chemical Society Reviews 39 (5): 1764–1779.
- Vancouver
- 1.Van Speybroeck V, Gani R, Meier RJ. The calculation of thermodynamic properties of molecules. CHEMICAL SOCIETY REVIEWS. 2010;39(5):1764–79.
- IEEE
- [1]V. Van Speybroeck, R. Gani, and R. J. Meier, “The calculation of thermodynamic properties of molecules,” CHEMICAL SOCIETY REVIEWS, vol. 39, no. 5, pp. 1764–1779, 2010.
@article{937366,
abstract = {Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e. '1 kcal mol(-1)'. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements ( critical review, 83 references).},
author = {Van Speybroeck, Veronique and Gani, Rafiqul and Meier, Robert Johan},
issn = {0306-0012},
journal = {CHEMICAL SOCIETY REVIEWS},
keywords = {VAPORIZATION ENTHALPIES,CONJUGATION OPERATORS,HEAT-CAPACITY,LIQUID ORGANIC-COMPOUNDS,DENSITY-FUNCTIONAL THEORY,AB-INITIO CALCULATIONS,PURE-COMPONENT PROPERTIES,GROUP ADDITIVE VALUES,PHASE N-ALKANES,QUANTUM MONTE-CARLO},
language = {eng},
number = {5},
pages = {1764--1779},
title = {The calculation of thermodynamic properties of molecules},
url = {http://dx.doi.org/10.1039/b809850f},
volume = {39},
year = {2010},
}
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