FDS Manuals: minor modifications to user guide and tech guide for chemistry mechanism.

Author: cxp484

Manuals/Bibliography/authors.tex

@@ -15,7 +15,8 @@ \chapter{FDS Developers}
 Jason Floyd, Fire Safety Research Institute, UL Research Institutes, Columbia, Maryland \\
 Randall McDermott, NIST, Gaithersburg, Maryland \\
 Marcos Vanella, NIST, Gaithersburg, Maryland \\
-Eric Mueller, NIST, Gaithersburg, Maryland \\ [0.3in]
+Eric Mueller, NIST, Gaithersburg, Maryland \\ 
+Chandan Paul, The George Washington University, Washington, D.C. \\ [0.3in]
 
 Principal Developer of Smokeview  \\ [0.2in]
 
@@ -70,6 +71,8 @@ \chapter{About the Developers}
 
 \item[Eric Mueller] joined the Fire Research Division at NIST in 2021. He recieved a B.S.~in Engineering Physics from Tufts University (2010), an M.S.~from Worcester Polytechnic Institute (2012), and a Ph.D.~from the University of Edinburgh (2017), both in fire safety engineering. His research interests include the development of sub-models relevant to heat and mass transfer in wildland and wildland-urban interface fires.
 
+\item[Chandan Paul] joined the Fire Research Division at NIST in 2023. He received a Ph.D. in Mechanical Engineering with a minor in Computational Science from The Pennsylvania State University in 2018. His research interests include the development of combustion and radiative heat trasnfer models for practical engineering applications. 
+
 % \item[Timo Korhonen] is a Senior Scientist at VTT Technical Research Centre of Finland. He received a master of science (technology) degree in 1992 and a doctorate in 1996 from the Department of Engineering Physics and Mathematics of the Helsinki University of Technology. He is the principal developer of the evacuation sub-model present within FDS versions prior to 6.7.8.
 
 % \item[Daniel Haarhoff] did his masters work at the J\"ulich Supercomputing Centre in Germany, graduating in 2015. His thesis is on providing and analyzing a hybrid parallelization of FDS. For this, he implemented OpenMP into FDS 6.

Manuals/Bibliography/commoncommands.tex

@@ -149,7 +149,8 @@
 Jason Floyd \\
 Randall McDermott \\
 Marcos Vanella \\
-Eric Mueller
+Eric Mueller \\
+Chandan Paul
 \end{flushright}
 }
 
@@ -172,7 +173,9 @@
 Simo Hostikka \\
 {\em Aalto University, Espoo, Finland} \\[.1in]
 Jason Floyd \\
-{\em Fire Safety Research Institute, UL Research Institutes, Columbia, Maryland}
+{\em Fire Safety Research Institute, UL Research Institutes, Columbia, Maryland} \\[.1in]
+Chandan Paul \\
+{\em The George Washington University, Washington, D.C.}
 \end{flushright}
 }
 

Manuals/FDS_Technical_Reference_Guide/Appendices.tex

@@ -846,21 +846,21 @@ \chapter{Analytical Jacobian Calculation for Detailed Chemical Mechanism}
 
 The system of ODEs to solve a detailed chemical mechanism is given by Eqs.~(\ref{eq:chemistry_ode_system}) and (\ref{eq:TemperatureDerivative})
 \begin{equation}\label{eq:chemistry_ode_system_appendix}
-\frac{dC_k}{dt} =  \dot{\omega}_k = \sum_{i=1}^{N_{reac}} b_i \ \nu_{ki} \ r_i,  j=1,2,3,...,N_{sp}
+\frac{\d C_k}{\d t} =  \dot{\omega}_k = \sum_{i=1}^{N_{reac}} b_i \ \nu_{ki} \ r_i,  j=1,2,3,...,N_{sp}
 \end{equation}
 \begin{equation}\label{eq:TemperatureDerivativeAppendix}
-\frac{dT}{dt} = \dot{T} = -\frac{1}{\rho c_p} \sum_{j=1}^{N_{sp}}h_j W_j \dot{\omega}_j 
+\frac{\d T}{\d t} = \dot{T} = -\frac{1}{\rho c_p} \sum_{j=1}^{N_{sp}}h_j W_j \dot{\omega}_j 
 \end{equation}
 For Eq.~(\ref{eq:chemistry_ode_system_appendix}), $C_j$ is the molar concentration of the $j$th species; $b_i$ is the reaction rate modification coefficient of the $i$th reaction due to third-body effects and pressure; $\nu_{ki} = {\nu}_{ki}^{''} - {\nu}_{ki}^{'}$; and $r_i$ is the reaction progress rate of the $i$th reaction.
 \begin{equation}\label{eq:reaction_progress_rate_appendix}
 r_i =  k_{f,i} \prod_{j=1}^{N_{sp}} (C_j)^{{\nu}_{ji}^{'}}  -  k_{r,i} \prod_{j=1}^{N_{sp}} (C_j)^{{\nu}_{ji}^{''}}
 \end{equation}
-For Eq.~(\ref{eq:TemperatureDerivativeAppendix}), $\rho$  is the density $\mathrm{(kg/m^3)}$, $c_p$ is the specific heat of the mixture (J/kg/K), $h_k$ is the absolute enthalpy that includes enthalpy of formation (J/kg), $W_j$ is the molecular weight (kg/mole) of species $j$, and $\dot{\omega}$ is the species production rate given by Eq.~(\ref{eq:chemistry_ode_system_appendix}).
+For Eq.~(\ref{eq:TemperatureDerivativeAppendix}), $\rho$  is the density \si{(kg/m^3)}, $c_p$ is the specific heat of the mixture (J/kg/K), $h_k$ is the absolute enthalpy that includes enthalpy of formation (J/kg), $W_j$ is the molecular weight (kg/kmol) of species $j$, and $\dot{\omega}$ is the species production rate given by Eq.~(\ref{eq:chemistry_ode_system_appendix}).
 
 The system of ODEs can be represented by:
 \be
 \begin{aligned}
-f &= \left[ \frac{dC_1}{dt} \ \frac{dC_2}{dt} \ldots \ \frac{dC_{N_{sp}}}{dt} \ \frac{dT}{dt} \right]^T \
+f &= \left[ \frac{\d C_1}{\d t} \ \frac{\d C_2}{\d t} \ldots \ \frac{\d C_{N_{sp}}}{\d t} \ \frac{\d T}{\d t} \right]^T \
   &= \left[  \dot{\omega}_1 \ \dot{\omega}_2 \ldots \ \dot{\omega}_{N_{sp}} \ \dot{T} \right]^T \
 \end{aligned}
 \ee

Manuals/FDS_Technical_Reference_Guide/Combustion_Chapter.tex

@@ -338,7 +338,7 @@ \subsubsection{Time Integration for Finite-Rate Chemistry}
 For reactions other than single step, mixing controlled chemistry, a fourth-order explicit integrator with error control is used. The time integration follows the procedure outlined in Eqs.~(\ref{eq:dmdt_1}) and (\ref{eq:dmdt_2}), but multiple subiterations are generally needed. The change in composition over the subinterval in the mixed reactor zone, $\Delta \hat{Y}_\alpha^*$, is usually obtained by integrating an Arrhenius rate law (we say ``usually'' because a combination of fast and finite-rate chemistry is permissible). More detail on the numerical methods of the integrator, including a method to combat stiff chemistry, can be found in Appendix~\ref{chemistry_integration}.
 
 
-\subsection{Finite-Rate Chemistry using a Detailed Chemical Mechanism}
+\subsection{Finite-Rate Chemistry (Detailed Chemical Mechanism)}
 \label{detailed_chemistry_using_mechanism}
 A chemical mechanism represents different chemical pathways using multiple species and reactions. Typically, these mechanisms are available in CHEMKIN or CANTERA YAML formats. Such a mechanism can be represented as:
 \begin{equation}\label{eq:chemistry_mechanism}
@@ -347,7 +347,7 @@ \subsection{Finite-Rate Chemistry using a Detailed Chemical Mechanism}
 Here, $X_j$ represents the chemical symbol of the $j$th species (i.e. $\mathrm{CH_4, H_2, O_2}$); ${\nu}_{ji}^{'}$ and ${\nu}_{ji}^{''}$ are the stoichiometric coefficients of the $j$th species in the $i$th reaction; ${N_{sp}}$ and ${N_{reac}}$ are the total number of species and total number of reactions, respectively.
 The rate of change of the molar concentration $\mathrm{(moles/m^3)}$ of each species can be represented using the following system of ordinary differential equations (ODEs):
 \begin{equation}\label{eq:chemistry_ode_system}
-\frac{dC_k}{dt} =  \dot{\omega_k} = \sum_{i=1}^{N_{reac}} b_{i} \ \nu_{ki} \ r_i
+\frac{\d C_k}{\d t} =  \dot{\omega_k} = \sum_{i=1}^{N_{reac}} b_{i} \ \nu_{ki} \ r_i
 \end{equation}
 The right-hand side of the above equation represents contributions from each reaction to the $j$th species. Here, $C_k$ is the molar concentration of the $k$th species; $b_i$ is the reaction rate modification coefficient of the $i$th reaction due to third-body effects and pressure; $\nu_{ki} = {\nu}_{ki}^{''} - {\nu}_{ki}^{'}$; and $r_i$ is the reaction progress rate of the $i$th reaction.
 \begin{equation}\label{eq:reaction_progress_rate}
@@ -398,10 +398,10 @@ \subsection{Finite-Rate Chemistry using a Detailed Chemical Mechanism}
 
 To solve the reactive system, we assume a constant pressure reactor. For that, the concentration ODEs in the form of Eq.~(\ref{eq:chemistry_ode_system}) need to be solved along with a ODE of temperature given by:
 \begin{equation}\label{eq:TemperatureDerivative}
-\frac{dT}{dt} = \dot{T} = -\frac{1}{\rho c_p} \sum_{j=1}^{N_{sp}}h_j W_j \dot{\omega_j} 
+\frac{\d T}{\d t} = \dot{T} = -\frac{1}{\rho c_p} \sum_{j=1}^{N_{sp}}h_j W_j \dot{\omega_j} 
 \end{equation} 
-Here,  $\rho$  is the density $\mathrm{(kg/m^3)}$, $c_p$ is the specific heat of the mixture (J/kg/K), $h_k$ is the absolute enthalpy that includes enthalpy of formation (J/kg), $W_j$ is the molecular weight (kg/mole) of species $j$, and $\dot{\omega}$ is the species production rate given by Eq.~(\ref{eq:chemistry_ode_system}).
-To solve the system of ODEs, we first convert the mass fraction of species to molar concentrations using $C_j=Y_j\rho/W_j$. Then, CVODE from Sundials is used to solve the system of ODEs by supplying an analytical Jacobian. The details of analytical Jacobian formulation is provided in the appendix \ref{chemistry_analytical_jacobian}.
+Here,  $\rho$  is the density $\mathrm{(kg/m^3)}$, $c_p$ is the specific heat of the mixture (J/kg/K), $h_k$ is the absolute enthalpy that includes enthalpy of formation (J/kg), $W_j$ is the molecular weight (kg/kmol) of species $j$, and $\dot{\omega}$ is the species production rate given by Eq.~(\ref{eq:chemistry_ode_system}).
+To solve the system of ODEs, we first convert the mass fraction of species to molar concentrations using $C_j=Y_j\rho/W_j$. Then, CVODE from Sundials is used to solve the system of ODEs by supplying an analytical Jacobian. The details of analytical Jacobian formulation is provided in the Appendix \ref{chemistry_analytical_jacobian}.
 
 
 \subsection{Heat Release Rate}

Manuals/FDS_User_Guide/FDS_User_Guide.tex

@@ -5379,7 +5379,7 @@ \subsection{Finite Rate Chemistry using a Detailed Chemical Mechanism }
 \begin{lstlisting}
 &CATF OTHER_FILES= '<path to the fds chemical mechanism file>' /
 \end{lstlisting} 
-FDS-formatted chemical mechanism files can be generated from Chemkin \cite{chemkin:1989,chemkin:2000} or Cantera YAML format mechanism files following the instructions described below. For user convenience, a few example mechanism files are already included in the {\ct utilities/Input\_Libraries/Chemical\_Mechanisms/FDS/} directory of the GitHub repository {\ct firemodels/fds}. The steps to generate the FDS chemical mechanism file are as follows:
+FDS-formatted chemical mechanism files can be generated from Chemkin \cite{chemkin:1989,chemkin:2000} or Cantera YAML format mechanism files following the instructions described below. For user convenience, a few example mechanism files are already included in the {\ct Utilities/Input\_Libraries/Chemical\_Mechanisms/FDS/} directory of the GitHub repository {\ct firemodels/fds}. The steps to generate the FDS chemical mechanism file are as follows:
 \begin{enumerate}
 \item Ensure that the chemistry reactions file, thermodynamic properties file, and transport properties file are available in Chemkin format.
 \item Use the following Cantera \cite{cantera:2023} command to convert these three files to a YAML file