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CHEE 3334
Homework 4

This HW has only two problems - an elaborate problem for which you probably will choose to use MATLAB or a similar
tool, and a problem you can solve without MATLAB.


University of Houston MATLAB License:
The University of Houston now has a MATLAB site license. Students may download MATLAB R2014a for Students on the
UH Software Downloads web page.
http://www.uh.edu/infotech/php/software/list.php?affiliation=student



Solving ODEs in MATLAB:
In practice, solving difficult numerical problems such as systems of coupled nonlinear ordinary differential equations
(ODEs) is usually carried out using ODE solvers available in various programming languages and software packages such
as MATLAB. Many of these ODE solvers, such as the ode23 and ode45 functions in MATLAB, are based on Runge-Kutta
methods. Being able to solve ODEs in MATLAB is an invaluable skill in engineering, and understanding the numerical
methods considered thus far in CHEE 3334 is essential for helping you troubleshoot issues that arise in numerical
solutions to problems, choosing the right numerical method for solving a problem, and writing your own algorithms or
functions for obtaining numerical solutions.
In this homework assignment, you will need to use MATLAB to solve various problems involving ODEs. There are various
resources on the internet with example problems on how to use MATLAB to solve differential equations. You may find
some of the following resources helpful.
MathWorks has extensive documentation on how to use different MATLAB functions.
https://www.mathworks.com/moler/odes.pdf
http://www.mathworks.com/help/matlab/ref/ode45.html
The MathWorks forums are a great resource for writing MATLAB code and solving problems in MATLAB.
http://www.mathworks.com/matlabcentral/
Various other resources on solving ODEs in MATLAB can be found on the internet.
http://www.math.tamu.edu/~phoward/m442/matode.pdf

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Problem 1: Silica Encapsulation of Nanoparticles
Nanoparticles play an increasingly important role in biomedical technology with applications in diagnostics, in vivo
imaging, and targeted drug delivery. Silica, also known as silicon dioxide (SiO
2
), is commonly used to prepare
nanoparticles for biomedical applications because it is highly biocompatible and has very low toxicity.
Suppose you are working for a company that has developed a new type of nanoparticle for biological applications. The
nanoparticles must be coated or encapsulated in a silica shell in order to make them biocompatible and usable in their
final application. You are tasked with designing a batch reactor to encapsulate the nanoparticles in silica (Fig. 1). Use the
information and equations provided to help design the batch reactor and process for encapsulating the nanoparticles.
A. Create MATLAB files for solving the given set of differential equations modeling the silica shell thickness as a
function of time. (Hint: you will need one function file containing the ODEs and some of the given constants, and
a separate file that uses the ode45 function to solve the set of equations).
B. Plot the concentration of tetraethoxysilane (,

-) as a function of time from t = 0 to t = 15 hours.

C. Plot the concentrations of the tetraethoxysilane hydrolysis species (

and

) as a function of time
from t = 0 to t = 15 hours.
D. Plot the silica shell thickness as a function of time from t = 0 to t = 15 hours.
E. How long does it take for the silica shell thickness to reach 20 nanometers? How long does it take for the silica
shell thickness to reach 50 nanometers?
Show all MATLAB code to receive full credit.


Fig. 1 Silica encapsulation of nanoparticles suspended in a liquid in a batch reactor.

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Silica encapsulation is based on the Stber process and involves the reaction of tetraethoxysilane (TEOS) with water in
the presence of ethanol to form silica. The overall reaction is given below:
(

The reaction kinetics are complex and involve the sequential hydrolysis of TEOS to form 4 different hydrolysis products.
The hydrolysis reactions are reversible. The hydrolysis reactions are presented below:
(

{1}
(

()

{2}
(

()

)()

{3}
(

)()

()

{4}
Assuming that only completely hydrolyzed TEOS (i.e. the 4
th
hydrolysis product, Si(OH)
4
) contributes to the growth of the
silica shell, we have an additional reaction to include in the kinetic model. This reaction is called condensation, and is
assumed to be irreversible:
()

{5}
Using Reactions {1}{5}, a set of coupled ordinary differential equations was derived with the concentrations of the
different species represented by the symbols in Table 1, and the rate constants for the reactions in Table 2.
Table 1: Chemical species and corresponding symbols in kinetic model
Species

Symbol

(

-


(

-


(

()

-


(

)()

-


()

-


Water


,

,-


Table 2: Rate constants for kinetic model
Reaction Forward Rate Constant Reverse Rate Constant
{1}

( )

( )
{2}

( )

( )
{3}

( )

( )
{4}

( )

( )
{5}

N/A
4

,

-,-

-,

-
,

-,

-,-

-,

-,-
,

-,

-,-

-,

-,-
,

-,

-,-

-,

-,-
,

-,

-,-

-
,-

-*

-+ ,-*

-+
,

,-

A simple mass balance can be used to calculate the total volume of silica (

) produced in the reactor as a function of

time:

Assuming that the nanoparticles are spherical with total radius , and the that all silica that is formed is distributed
uniformly on all nanoparticles in the reactor, we can calculate the radius of a nanoparticle as a function of time due to
growth of the silica layer.

The silica shell thickness () is equal to the difference between the total nanoparticle radius and the initial radius.
() ()

Table 3: Other constants in kinetic model
Parameter Value

60.08

2.65

10 L

200 nm

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The 9 differential equations can be used to model the silica shell growth kinetics. Use these equations in MATLAB to
determine that transient values of the 9 different variables over a time scale from to hours. Use the initial
conditions for the variables given in Table 4.
Table 4: Initial Conditions (at )
Variable Value
,

- 0.02 M
,

- 0 M
,

- 0 M
,

- 0 M
,

- 0 M
,- 13.6 M
,

- 11.1 M

Note: Carefully consider the units of the given parameters, constants, and the differential equations when typing your
MATLAB code. You may need to include unit conversions in your code.















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Problem 2: Aerodynamic Drag and Atmospheric Density Effects on a Rocket
The position of a rocket accelerating vertically through the atmosphere can be approximated with the following
equation:

)
Where

is the instantaneous mass of the rocket,

is the thrust force exerted by the rocket,

is the force
on the rocket due to gravity, and

is the drag force on the rocket.

The drag force on the rocket depends on the instantaneous velocity of the rocket (

), and the density of the air,

which changes as a function of altitude.

can be approximated as follows:

}(

Where the drag coefficient is

, and the cross sectional area of the rocket is

. The other constants are

presented below:
, molar mass of dry air

, temperature at

, acceleration due to Earths gravity

, atmospheric pressure at

, temperature lapse rate

, gas constant
Assume that the rocket engine exerts a constant thrust at

. If we neglect changes in the mass of the

rocket due to loss of propellant we can treat the rocket mass as constant at

, and use the following

equation for

The initial velocity of the rocket at takeoff is 400 m/s.
A. Use the numerical methods discussed in this class to solve this differential equation. Plot the position of the
rocket as a function of time from to seconds.
B. Plot the velocity of the rocket as a function of time from to seconds.
C. How long does it take the rocket to reach 15 km (the edge of the troposphere)? What is the velocity of the
rocket when it reaches this altitude?
D. What is the minimum velocity of the rocket (after 10 seconds) during the first 100 seconds of flight?