Good Day, John:
The following is not a complete list, but it will get you started. I have placed the papers or books under individual sections that I believe are the best fit. However, you will find many will cross over into the other sections. I am not endorsing any of the following publications (unless otherwise noted). Therefore, I have provided you an overall list (good and bad):

GENERAL MODELING INFO:
-Walton, W.; Carpenter, D.; Wood, C. (2003). Fire Protection Handbook, 19th edition – Deterministic Computer Fire Models, Chapter 5, Section 3 (co-authored by Douglas Carpenter – frequent poster)

- Walton, W. (2002). SFPE Handbook of Fire Protection Engineering – Chapter 7; Section 3: Zone Computer Fire Models for Enclosures.

-Friedman, Raymond. (1998). Principles of Fire Protection Chemistry and Physics. NFPA, Chapter 13 – Computer Modeling of Fires.

-Janssens, Marc, (2000), An Introduction to Mathematical Fire Modeling, 2nd edition


HISTORY:
-Nelson, Harold. (2002). From Phlogiston to Computational Fluid Dynamics, Society of Fire Protection Engineers (SFPE). Winter 2002, www.sfpe.org


ASTM STANDARDS AND GENERAL USES:
-ASTM E1895 – Standard Guide for Determining Uses and Limitations of Deterministic Fire Models

-ASTM E1355 – Standard Guide for Evaluating the Predictive Capability of Deterministic Fire Models

-Mowrer, Fredrick (2002). The Right Tool for the Job, Society of Fire Protection Engineers (SFPE). Winter 2002, www.sfpe.org


SPECIFICALLY FOR FIRE INVESTIGATION:
-DeHaan, John, (2005). Reliability of Fire Tests & Computer Modeling in Fire Scene Reconstruction – 2 part series. January 2005: Part 1; April 2005: Part 2.

-DeHaan, John, (2002). Kirk’s Fire Investigation, 5th edition. Prentice Hall, New Jersey. Starting on Page 537

-Custer, Richard (2003) Fire Protection Handbook, 19th edition – Fire Loss Investigation, Chapter 1, Section 3…Discusses Computer Fire Modeling under the “Reconstruction and Analysis” Heading starting pg. 3-8.

-Icove, Dave; DeHaan, J. (2004) Forensic Fire Scene Reconstruction. Chapter 6 – Fire Modeling.

-NFPA 921 (2004). Guide for Fire and Explosion Investigations. NFPA. Chapter 17: 17.7.5 Models in Reconstruction; Chapter 20: 20.4 Mathematical Modeling


VERIFICATION AND VALIDATION (V&V):
-Nuclear Regulatory Commission (2006). Verification and Validation of Selected Fire Models for Nuclear Power Plant Applications. Volume 1 and 4. Highly recommend this report!


You may also want to take a look at the DuPont Plaza Hotel Fire Investigation and Engineering Analysis performed by Harold “Bud” Nelson (at the time with NIST). He primarily uses a set of tools known as FIREFORM (abbreviated for “fire formulas”), which was subsequently expanded to include the compartment model Fire Simulator and became a part of FPETool and later a part of CFAST (until v.6). Even though the analysis of this investigation was performed using simple hand equations, I recommend this report because (to me) it was the birth of modern computer fire modeling for use in estimating the behavior of fire and the reconstruction of a fire scenario. Hope this helps.

Best regards,

Gregory E. Gorbett, CFEI, CFPS, MIFireE, IAAI-CFI