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Full-Text Articles in Engineering
Note On The Number Dependence Of Nonequilibrium Molecular Dynamics Simulations Of The Viscosity Of Structured Molecules, Richard L. Rowley, James F. Ely
Note On The Number Dependence Of Nonequilibrium Molecular Dynamics Simulations Of The Viscosity Of Structured Molecules, Richard L. Rowley, James F. Ely
Faculty Publications
Nonequilibrium molecular dynamics simulations have been performed for a system of 512 four-site models representing n-butane molecules. The results are compared to simulations previously reported for 125 molecules to check a recently reported number dependence in such simulations. A small system size dependence was observed at low shear rates, but the rheological behavior is not affected. Considerably greater certainty is obtained using larger systems.
Chemical Percolation Model For Devolatilization: Ii. Temperature And Heating Rate Effects On Product Yields, Thomas H. Fletcher, Alan R. Kerstein, Ronald J. Pugmire, David M. Grant
Chemical Percolation Model For Devolatilization: Ii. Temperature And Heating Rate Effects On Product Yields, Thomas H. Fletcher, Alan R. Kerstein, Ronald J. Pugmire, David M. Grant
Faculty Publications
The chemical percolation devolatilization (CPD) model describes the devolatilization behavior of rapidly heated coal based on the chemical structure of the parent coal. Percolation lattice statistics are employed to describe the generation of tar precursors of finite size based on the number of cleaved labile bonds in the infinite lattice. The chemical percolation devolatilization model described here includes treatment of vapor-liquid equilibrium and a cross-linking mechanism. The cross-linking mechanism permits reattachment of metaplast to the infinite char matrix. A generalized vapor pressure correlation for high molecular weight hydrocarbons, such as coal tar, is proposed based on data from coal liquids. …
Chemical Structure Of Char In The Transition From Devolatilization To Combustion, Thomas H. Fletcher, Mark S. Solum, David M. Grant, Ronald J. Pugmire
Chemical Structure Of Char In The Transition From Devolatilization To Combustion, Thomas H. Fletcher, Mark S. Solum, David M. Grant, Ronald J. Pugmire
Faculty Publications
Coal devolatilization experiments are generally conducted separately from char oxidation experiments, and the relationship between the chars generated in the two types of research is often ignored. However, char is one of the most important products of coal devolatilization and must be characterized as a function of temperature and heating rate in a manner similar to that for gaseous devolatilization products. The chemical structure of the parent coal directly affects devolatilization behavior. In this work, the chemical structure of chars from five coals of different rank are examined, and implications on char reactivity are discussed. Chars were obtained as a …