Simulation of the T2 Batch Reactor

Nicholas Possis
March 29, 2016

Submitted to
Dr. Lea Hildebrandt Ruiz

Chemical Engineering 348

McKetta Department of Chemical Engineering
Cockrell School of Engineering
The University of Texas at Austin

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

Spring 2016
Executive Summary
The purpose of this project was to numerically analyze what went wrong in
the T2 Laboratories explosion and to suggest recommendations for future safety
improvements.
An ordinary differential equation (ODE) solver simulated the reactor
conditions and provided information about the change in reactant and product
concentrations, hydrogen amounts, temperature, and pressure over time. This
data showed that after 99 minutes and with no cooling, the reactor reached a
maximum pressure of 1200.7 psig and a maximum temperature of 1019.4 K. This
was the time at which the pressure spike and explosion occurred because the
maximum amount of hydrogen was produced, which directly affected the tank
pressure.
In order to reduce the maximum pressure to below 600 psig, which is the
required pressure to ensure safe reaction conditions, we discovered that there
would need to be a minimum of -1317 kJ/min of cooling produced by the cooling
jacket. This amount of cooling allows the pressure to reach a maximum amount
of 598.1 psig, which is within safety conditions, and results in 14814.5 moles of
Na-MCP, which requires about 399.45 minutes to produce.
In order to increase the safety of the batch reactor system, we recommend
two courses of action. The first recommendation would be to increase the
number or diameter of safety relief valves in order to increase the amount of
pressure that can be released in emergency situations. The second
recommendation would be to scale down the reaction to 50% of the amount of
reactants originally used. This would give the system a maximum pressure of
368.7 psig, which is well below the maximum allowable pressure to ensure safe
conditions.
After applying these recommendations, the T2 Laboratories batch reactor
should be well equipped to operate with a much higher degree of safety in order
to respond to unforeseen, threatening situations.
Project Description and Objectives
In 2007, T2 Laboratories experienced a powerful explosion that caused
significant damage to workers and the surrounding area. This explosion was
caused by an unprecedented pressure spike in T2s batch reactor. When the
cooling system failed, the reactor was not equipped with the necessary safety
equipment to combat such an unexpected rise in pressure.
In this project, we will perform a simulation of this T2 batch reactor to
study what went wrong, how this affected the chemistry in the reactor, and what
steps could have been taken to ensure a safer operation.
Methodology
To solve this simulation design problem in MATLAB, an ODE solver was
used. The problem includes six differential equations that depend on each other,
2

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

so they must be solved simultaneously. The six differential equations show how
the concentration of MCP, concentration of Na, concentration of Na-MCP,
concentration of DG, moles of H2, and temperature vary with time. For each
value of time over a time interval, these six values were obtained from the ODE
system solver. This allowed the system to account for how every variable
changed over time. Then, this data was stored in a matrix and used to create
various plots and analyze how the T2 batch reactor ruptured.
Simulation Outputs and Analysis

Figure 1. Liquid Concentrations vs. Time.

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

Figure 2. Moles of Hydrogen vs. Time.

Figure 3. Tank Pressure vs. Time.

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

Figure 4. Tank Temperature vs. Time.

Fig. 1, Fig. 2, Fig. 3, and Fig. 4 show the conditions of the batch reactor
when there is no cooling (Q = 0). As shown in Fig 1. and Fig. 2, the amount of
reactants (MCP, Na, and DG) decreased and the amount of products (Na-MCP
and H2) increased as the reaction progressed over time until the reactions
reached equilibrium after about 99 minutes.
The pressure in the reactor tank depends on the amount of hydrogen
present since hydrogen is the only gas involved in the reactions. Fig. 3 shows
that the pressure inside the tank reaches a maximum pressure of 1200.7 psig
after 99 minutes. This value exceeds 600 psig, which is the maximum pressure
the reactor tank can withstand. Since this value is exceeded when heat is not
being removed by a coolant, the reactor tank bursts. This happened to the T2
batch reactor when the cooling system failed, causing a disastrous explosion.
Additionally, Fig. 4 shows that the lack of a coolant also causes the temperature
of the system to reach dangerously high values. The maximum temperature on
the graph is 1019.4 K.

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

Figure 5. Maximum Tank Pressure vs. Q.

Fig. 5 shows the maximum pressure reached in the reactor at different
values of Q, or different rates of removing heat. A higher rate of cooling
(removing heat from the system) corresponds to a more negative value of Q.
According to Fig. 5, a Q value of -1317 kJ/min or lower is needed to prevent the
maximum pressure from exceeding 600 psig (the precise value was obtained
from the table of data points), which would cause the reactor tank to rupture. At 1317 kJ/min, the maximum pressure reached is 598.1 psig and results in
14814.5 moles of Na-MCP, which requires about 399.45 minutes to produce.
Also, at Q values of -1350 kJ/min and lower, the tank pressure does not exceed
3.0 psig and operation does not work. This is because pressure is related to the
amount of hydrogen product produced. If not much hydrogen is produced, there
will also not be much Na-MCP produced, which is undesired. This makes sense
chemically because activation energy is required to keep the reaction running.
Thus, engineers must monitor the process carefully to obtain the desired rate of
heat removal.
Recommendations
One big downfall of the T2 batch reactor was that it was not equipped with
a backup cooling system. When the cooling jacket on the reactor failed, the
chemical reaction became uncontrolled since heat was not being removed,
resulting in a spike in pressure and temperature. A backup cooling system should
have been ready to combat these kinds of unexpected accidents. However, other
safety measures could have been taken to minimize the detrimental effects of a
runaway reaction.

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

One recommendation is that a larger relief valve or more than one relief
valve could have been installed on the reactor tank to prevent pressure build up.

Figure 6. Changing Relief Valves Effect on Tank Pressure vs. Time.

Fig. 6 shows the numerical effect of making this safety change. Since the second
term in the fourth ODE represents the loss of H2 through the 1-inch ID relief
valve, the magnitude of this term was increased to show the effect of increasing
the area of the valve or increasing the number of relief valves. Fig. 6 shows the
effect of changing the 67.18 value in the fourth ODE to 600 to represent more H2
venting. As a result, this decreased the maximum pressure to 593.7 psig that can
occur without cooling. This pressure is below the maximum pressure that the
reactor tank can withstand. Thus, the chance of an explosion happening is
greatly reduced.
Another recommendation is to reduce the initial amounts of reactants in
the reactor. The effect of this on the pressure vs. time graph is shown in Fig. 7.

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

Figure 7. Changing Initial Amount of Liquid Reactants Effect on Tank Pressure

vs. Time.
When the initial amounts were reduced to 50% of the original amounts (290 kg
Na, 1150 kg DG, 1200 kg MCP), the maximum pressure that can occur without
cooling lowered to 368.7 psig. Thus, the reactor would not explode if the cooling
system failed.

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

Appendix: Script Files

% CHE 348 Spring 2016 Project
% Simulation of the T2 Batch Reactor
% Monica Plenger and Nicholas Possis
% File: t2.m
% Note: Code was slightly altered to obtain data
% Define constant variables
global dH1 dH2 dens Cp Q Vr Vgas
dH1 = -150;
% kJ/mol
dH2 = -328;
% kJ/mol
dens = 0.9;
% kg/L
Cp = 2;
% kJ/kg-K
ts = [0 1000]; % min
Q = 0;
% kJ/min (no cooling condition)

% Initial conditions
Vr = (580+2300+2400)/dens;
Vgas = 9300 - Vr;
ci(1) = 2400/(0.08013*Vr);
ci(2) = 580/(0.02299*Vr);
ci(3) = 0;
ci(4) = 0;
ci(5) = 2300/(0.1342*Vr);
ci(6) = 458.15;

%
%
%
%
%
%
%
%

L, vol. of liq. in reactor

L, vol. of gas in reactor
mol/L
mol/L
mol/L
mol
mol/L
K, can change this value

% ODE solver
[t, c] = ode45(@t2f, ts, ci);

% Data Analysis
% Concentrations and mol of H Plot versus Time
plot(t, c(:,1), t, c(:,2), t, c(:,3), t, c(:,5))
legend('MCP', 'Na', 'Na-MCP', 'DG')
xlabel('Time (min)')
ylabel('Concentration (mol/L)')
title('Liquid Concentrations vs. Time')
figure;plot(t, c(:,4))
xlabel('Time (min)')
ylabel('Mol H2')
title('Moles of Hydrogen vs. Time')
% Convert moles of H2 to pressure (psig) values
Ps = c(:,4)*0.082057*14.696.*c(:,6)/Vgas; % psig
% Pressure vs. time plot
figure;plot(t, Ps)
xlabel('Time (min)')
ylabel('Pressure (psig)')

Simulation of the T2 Batch Reactor

CHE 348

Nicholas Possis
March 29, 2016

title('Tank Pressure vs. Time')

max_pressure = max(Ps)
% Output maximum pressure
% Temperature vs. time plot
figure;plot(t, c(:,6))
xlabel('Time (min)')
ylabel('Temperature (K)')
title('Tank Temperature vs. Time')
max_temp = max(c(:,6))
% Output maximum temp.

% File: t2f.m
% Note: Code was slightly altered to obtain data
function dcdt = t2f(t, c)
% 1 = MCP, 2 = Na, 3 = Na-MCP, 4 = H2, 5 = DG, 6 = Temp
global dH1 dH2 dens Cp Q Vr Vgas
R = 8.31446;
k1 = 130000*exp(-80000/(R*c(6)));
k2 = 8000000*exp(-100000/(R*c(6)));

% J/mol-K

press = c(4)*0.082057*14.696*c(6)/Vgas;

% psig

dcdt(1) = -k1*c(1)*c(2);
dcdt(2) = -k1*c(1)*c(2) - k2*c(5)*c(2);
dcdt(3) = k1*c(1)*c(2);
dcdt(4) = 0.5*k1*c(1)*c(2)*Vr - 67.18*press/sqrt(c(6));
dcdt(5) = -k2*c(2)*c(5);
dcdt(6) = -(k1*c(1)*c(2)*dH1 + k2*c(5)*c(2)*dH2)/(dens*Cp) + (Q/Vr) 1.948*press*(c(6)-298)/(Vr*sqrt(c(6)));
dcdt = dcdt';

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