Inputs

The following inputs are required for execution of version 2.0 of the hydration model (program disrealnew.c provided in Appendix C):

• a negative integer random number seed,
• a flag (0=No, 1=Yes) indicating if the final microstructure is to be output to a file. If a value of 1 is entered for this parameter, the next entry must be the filename of the file to be created to store this microstructure.
• the filename of the file containing the initial 3-D microstructure to be used in the hydration model,
• for this file, the integer values assigned to C₃S, C₂S, C₃A, C₄AF, gypsum, hemihydrate, anhydrite, and aggregate (separated by spaces). Typical values following execution of the rand3d/stat3d/sinter3d sequence would be 1, 2, 3, 4, 5, 6, 7, and 24.
• the phase ID assigned to C₃A in any fly ash particles present in the starting microstructure [5]. Often, there is no fly ash present in the microstructure and this value can be set to its default value of 35.
• the filename of the file containing the initial 3-D particle ID microstructure to be used in the hydration model (for assessing setting behavior). Typically, this file is created during the execution of the genpartnew program.
• the number of one pixel (1 µm) particles of a phase to add. The program contains an iterative loop to continue to accept non-zero values for this parameter, so that the user can place different types of one pixel particles, at their discretion. This iterative process is terminated by the user inputting a value of 0 for the number of one pixel particles to add. Every time a non-zero value is input, the next entry must be the phase ID of the particles to be placed. The phase IDs corresponding to each phase can be found in a series of #define statements near the top of the disrealnew.c listing in Appendix C.
• the number of cycles of the hydration model to execute. Note that this value can be set to zero if, for example, the user wants to output the initial microstructure before any hydration, but after addition of all of the one-pixel particles.
• a flag indicating if hydration is to be under (0) saturated or (1) sealed conditions,
• the maximum number of diffusion steps to take in a given dissolution cycle (typically a value of 500 is used here),
• a prefactor and a scale factor for the nucleation probability of CH according to an exponential function [1],
• a prefactor and a scale factor for the nucleation probability of calcium sulfate dihydrate (gypsum) forming from the hemihydrate and anhydrite forms of calcium sulfate,
• a prefactor and a scale factor for the nucleation probability of C₃AH₆,
• a prefactor and a scale factor for the nucleation probability of FH₃,
• the frequency (in cycles) for examining the percolation properties of the capillary pore space (this examination can be totally avoided by setting this parameter to a value larger than the requested number of cycles),
• the frequency (in cycles) for examining the percolation properties of the solids (set point),
• the frequency (in cycles) for outputting the hydration characteristics of all cement particles present in the microstructure (these results are appended to the file named partlist.hyd),
• the induction time ( time_induct ) in hours for use in converting model cycles to real time (now that the induction period is directly included in the hydration modelling, this value will often be set to zero),
• the initial temperature of the system in degrees Celsius,
• the activation energy (kJ/mole) for the cement hydration reactions,
• the activation energy (kJ/mole) for pozzolanic reactions,
• the calibration factor ( $\beta$ ) for converting model cycles to real time in hours based on an equation of the form time = time_induct +  x cycles [1],
• the mass fraction of aggregates (0.0 for cement paste hydration) in the concrete mixture proportions (not that present in the 3-D microstructure being used but that present in the concrete mixture being simulated; this is used for the direct simulation of adiabatic heat signature curves [24]),
• a flag indicating if hydration is to be under (0) isothermal, (1) adiabatic, or (2) temperature-programmed conditions, and
• a flag indicating if conversion of conventional C-S-H to pozzolanic C-S-H is (0) prohibited or (1) allowed.

An annotated example datafile for 100 cycles of sealed hydration of cement 133 (w/c=0.30) would be as follows:

-389                   random number seed
1                      flag indicating that final microstructure is to be saved
cem133wc030n1.100      filename in which to store final microstructure 
cem133wc030n1f.img     filename containing input 3-D phase ID microstructure   
1 2 3 4 5 6 7 24       phase assignments for C3S, C2S, etc. 
35                     phase ID for C3A in fly ash particles
pcem133wc030n1.img     filename containing input 3-D particle microstructure  
52470                  number of one-pixel particles to add
1                      add one-pixel particles of phase C3S
10791                  number of one-pixel particles to add
2                      add one-pixel particles of phase C2S
5962                   number of one-pixel particles to add
3                      add one-pixel particles of phase C3A
6238                   number of one-pixel particles to add
4                      add one-pixel particles of phase C4AF
4403                   number of one-pixel particles to add
5                      add one-pixel particles of phase Gypsum
0                      number of one-pixel particles to add
100                    number of cycles of hydration model to execute
1                      flag for executing model under sealed conditions
500                    maximum number of diffusion steps per cycle
0.01 9000.             nucleation parameters for CH
0.01 9000.             nucleation parameters for calcium sulfate dihydrate 
0.002 10000.           nucleation parameters for C3AH6
0.2 2500.              nucleation parameters for FH3
10                     cycle frequency for checking pore space percolation
2                      cycle frequency for checking total solids percolation   
50                     cycle frequency for outputting particle hydration stats
0.0                    induction time in hours
25.0                   initital hydration temperature in degrees Celsius
40.0                   activation energy (kJ/mole) for cement hydration
83.14                  activation energy (kJ/mole) for pozzolanic reactions
0.0003                 conversion factor to go from cycles to time
0.72                   aggregate volume fraction in actual concrete mixture
0                      flag indicating hydration is under isothermal conditions
0                      flag indicating no conversion of conventional CSH