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1

Fine Structure Evaluation of the Pair Distribution Function with Molecular Models of the Argonne Premium Coals

Castro-Marcano, Fidel, Winans, Randall E., Chupas, Peter, Chapman, Karena, Calo, Joseph M., Watson, Justin K., Mathews, Jonathan P.

Journal:

Year:

2012

Language:

english

File:

PDF, 2.05 MB

english, 2012

2

A review of the correlations of coal properties with elemental composition

Mathews, Jonathan P., Krishnamoorthy, Vijayaragavan, Louw, Enette, Tchapda, Aime H.N., Castro-Marcano, Fidel, Karri, Vamsi, Alexis, Dennis A., Mitchell, Gareth D.

Journal:

Fuel Processing Technology

Year:

2014

Language:

english

File:

PDF, 1.28 MB

english, 2014

3

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

Fidel Castro-Marcano, Amar M. Kamat, Michael F. Russo Jr., Adri C.T. van Duin, Jonathan P. Mathews

Journal:

Combustion and Flame

Year:

2012

Language:

english

File:

PDF, 4.37 MB

english, 2012

4

A molecular model for Illinois No. 6 Argonne Premium coal: Moving toward capturing the continuum structure

Fidel Castro-Marcano, Vladislav V. Lobodin, Ryan P. Rodgers, Amy M. McKenna, Alan G. Marshall, Jonathan P. Mathews

Journal:

Year:

2012

Language:

english

File:

PDF, 3.44 MB

english, 2012

5

Constitution of Illinois No. 6 Argonne Premium Coal: A Review

Castro-Marcano, Fidel, Mathews, Jonathan P.

Journal:

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

6

Novel Simplification Approach for Large-Scale Structural Models of Coal: Three-Dimensional Molecules to Two-Dimensional Lattices. Part 3: Reactive Lattice Simulations

Alvarez, Yesica E., Moreno, Brian M., Klein, Michael T., Watson, Justin K., Castro-Marcano, Fidel, Mathews, Jonathan P.

Journal:

Year:

2013

Language:

english

File:

PDF, 4.30 MB

english, 2013

7

Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations

Castro-Marcano, Fidel, van Duin, Adri C.T.

Journal:

Combustion and Flame

Year:

2013

Language:

english

File:

PDF, 1.66 MB

english, 2013

8

Joule−Thomson Inversion Curves and Third Virial Coefficients for Pure Fluids from Molecular-Based Models

Castro-Marcano, F., Olivera-Fuentes, C. G., Colina, C. M.

Journal:

Industrial & Engineering Chemistry Research

Year:

2008

Language:

english

File:

PDF, 238 KB

english, 2008

9

Phase Behavior of Polymer Solutions from Macroscopic Properties: Application to the Perturbed Chain Statistical Associating Fluid Theory Equation of State

Castro-Marcano, F., Cataño-Barrera, A. M., Colina, C. M.

Journal:

Industrial & Engineering Chemistry Research

Year:

2011

Language:

english

File:

PDF, 2.57 MB

english, 2011

10

Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

Castro-Marcano, Fidel, Russo, Michael F., van Duin, Adri C.T., Mathews, Jonathan P.

Journal:

Journal of Analytical and Applied Pyrolysis

Year:

2014

Language:

english

File:

PDF, 3.12 MB

english, 2014

11

Solvent Swelling Extent of Permian-Aged Vitrinite- and Inertinite-Rich Coals: Experiments and Modeling Using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT)

Van Niekerk, Daniel, Castro-Marcano, Fidel, Colina, Coray M., Mathews, Jonathan P.

Journal:

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011