Concepedia

The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study

Jinli Zhang, Xiaoxia Weng, You Han, Wei Li, Jingyao Cheng, Zhongxue Gan, Junjie Gu

Fuel · 2013 · 181 citations · 41 references

DOI

Concepts

References

41

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

ReaxFF:  A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A · 2001 · 6.3K citations

, , +17

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard · The Journal of Physical Chemistry A · 2008 · 2.6K citations

, , +17

Hot compressed water as reaction medium and reactant

Andrea Kruse, Eckhard Dinjus · The Journal of Supercritical Fluids · 2006 · 733 citations

, , +7

Supercritical Water as a Solvent

Hermann Weingärtner, Ernst Franck · Angewandte Chemie International Edition · 2005 · 522 citations

, , +9