articleTop 10% cited
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
Combustion and Flame · 2011 · Vol. 159(3) · pp. 1272–1285
Fidel Castro-Marcano✉(Pennsylvania State University)Amar M. Kamat(Pennsylvania State University)Michael F Russo(Pennsylvania State University)Adri C. T. van Duin(Pennsylvania State University)Jonathan P. Mathews(Pennsylvania State University)
Thermochemical Biomass Conversion ProcessesZeolite Catalysis and SynthesisCatalytic Processes in Materials ScienceReaxFFCharCombustionCoalChemistryForce field (fiction)Molecular dynamicsChemical engineeringMaterials scienceComputational chemistry
Funding
- Illinois Department of Commerce and Economic Opportunity
Citations
418
FWCI
6.44
field-weighted impact
References
88
Percentile
97%
vs. same field & year
Citations per year
References
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
The Journal of Physical Chemistry A · 2008 · 2,584 citations
A reactive potential for hydrocarbons with intermolecular interactions
The Journal of Chemical Physics · 2000 · 4,347 citations
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
Physical review. B, Condensed matter · 1990 · 4,001 citations
Molecular dynamics with coupling to an external bath
The Journal of Chemical Physics · 1984 · 30,535 citations
Char structure characterised by Raman spectroscopy and its correlations with combustion reactivity
Fuel · 2007 · 622 citations
Detailed molecular structure of a vinyl polymer glass
Macromolecules · 1985 · 869 citations
ReaxFF<sub>SiO</sub> Reactive Force Field for Silicon and Silicon Oxide Systems
The Journal of Physical Chemistry A · 2003 · 973 citations
New empirical approach for the structure and energy of covalent systems
Physical review. B, Condensed matter · 1988 · 3,478 citations
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