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CHEM10600 PROGRAMMING IN MATLAB
创建日期：2024-08-15 17:09:15
标签： CHEM10600
PROGRAMMING IN MATLAB

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PROGRAMMING IN MATLAB


Aims and Intended Learning Objectives

Use the MATLAB software to manipulate matrices, plot graphs and write programs.

By the end of this experiment you will be able to:

Perform matrix multiplication in MATLAB, using as an example the rotation of a

molecule in space, and determining the normal modes

Plot graphs in MATLAB, using as an example the analysis of the kinetics of a reaction

that is first order in each reactant

Skills & Techniques Developed

During this experiment you will utilise the following skills and/or techniques:

MATLAB software

Matrix multiplication, eigenvalues and eigenvectors

Graph plotting

Programming and problem solving

Aligned Lecture Course

CHEM10212 (kinetics)

CHEM20611 (molecular vibration)

CHEM20212 (molecular mechanics)

This experiment builds on previous teaching lab experiments:

CHEM10600 (MATLAB)

Safety

No CRA form is required as this experiment is entirely computational.

Make sure that you take regular breaks from the screen.

Preparation

Read the Introduction and Theory pdf. This includes going through chapters 4-6 of the

online ebook.

Pre-lab Quiz: Complete the pre-lab quiz (ensure you have looked over the experiment

before attempting).

Copy and save all relevant output, m files and graphs to a single word file named

E20_Firstname_Lastname. Write down relevant working, notes etc in your lab book, as

you would for a practical experiment.

2

EXPERIMENTAL

Part 1. Molecular Rotation

Molecules are dynamic and can undergo translation, rotation and vibration. Here we will use

matrix multiplication to calculate the coordinates of atoms of carbon dioxide upon rotation.

In two dimensions the coordinates of atoms of the CO2 molecule (shown below) may be

represented as three vectors: [

?1

0

], [

0

0

] and [

1

0

] (assuming a bond length of 1 for simplicity).

1.1 In Matlab, open a new m-file called rot.m and do the following:

Create a vector v for the oxygen atom at [

1

0

] (Chapter 2, page 13)

Set the variable theta equal to π/4 radians (i.e. 45°) (Hint: pi is already a variable in

Matlab).

Create a rotation matrix R in terms of the variable theta (see Introduction and Chapter

2, page 14)

Multiply the matrix and vector to generate the new coordinates vnew = R v (note the

order of multiplication matters). Your output vector should be [

0.7071

0.7071].

1.2 Repeat the above process, but rotate the molecule 2π (i.e. 360°) in steps of π/6 (30°). To

do this make the following m-file called rotco2.m (Chapter 3, page 31) with the text below, fill

in the blanks (...), and add axis labels to the graph (see Introduction for more information

about plotting). Copy the resulting graph (it will be saved as figure1.png) into your word

document and add an appropriate figure caption to describe it.

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EMESTER1 MAS8383 ECO 512 STAT 8310 CMN3102 MA577 CMPT 225 COMP0045 Methods Equations MATH 113 Math 3283W ICS-33 EN4302/ENT603 BIA B350F MA318 MTHM506 MECH 5315M ECONOMICS MAS8382 COM 2004 PX3142 XJEL 3662 STAT 231 MGT B399F PX4131 COM2108 30AM MSCI521 ECONM1015 ACFI304 GR5241 MATH10101 ECON 2070 COMS31900 EFIM20011 CSE 250B ACSE-5 STAT4207 SOFT2412 ELEC 331 AY2020 MSIN0209 FIT2094 CS 241L ST404 CS 411 3D CA3 INF4002 COMP3506 SIT718 CS 188 CS 170 MATH 138 CSE 251A CMT118 DATA5207 CMPT307 CMPT459 T1 PGEE11108 COSC 3P32 ME 163 MATH96007 7QQMM203 EE6227 BA 574 STA 4234 ECO206Y1Y ECO2008 MT2300 MATH 11158 CS 527 MACM 316 CSE474 2DI70 ISE 525 COMP3411 EMAT30007 7CCSMBDT MFIN704 MFIN704W21 MfIB ECE 438 CS 436 F36 CS5344 FE 621A FE621 TBA 612 ECM3151 ECMM422 MF1 MSIN0107 ESSMENT CS 5854 MFIT 5008 MIPS R4000 ENG5274 BU52018 ENG2079 BIOA02 STA2570 F0 INF553 STAT 440 STAT3008 COMP9417 COMP6451 6COM1042 BU52006 ST303 HW-1 CISC-235 CS 510 MATH3161 ECN 140 ECE391 Comp 3613 CVEN 9625 PRG455 UESTION 1 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