Computational chemistry allows a computer to understand a specific aspect of science — such as the structure of a protein — and then learn how it functions. Applications of coupling computers and chemistry include creating solar cells and drugs and optimizing motor vehicles.
1. Role of chemistry in CSE
Group Name: Just Do It
SL Name ID
1 Sumaiya Ismail
2 Motiur
3 Nahifa Binte Ahammed
4 Md. Mehebub Hasan Milon
5 Abid Hasan
6 Md Al-Amin
7 Md Minarul Islam
8 Md. Abdullah Al Shakil
9 Susmita Banik
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2. Contents
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Introduction
Mechanical computer
Transistors
Cathode ray tube
Vacuum tubes
Liquid-crystal display
Integrated circuit
Resistors
Capacitors
Mother board
Computational chemistry
Hard disk
Monitor
The computer case
Quantum Computer
Chemistry in mobile and Laptop
Conclusion
3. Introduction
“Chemistry plays a huge, huge role in
computing,” says Ghavam Shahidi, director of
silicon technology at IBM Research.
There are several areas of chemistry where
computers have played a significant role.
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4. Lever
Mechanical computer
First invented mechanical computer was in the early 19th century
The components are:
Levers (wood, steel )
gears (cast iron wheel)
Updated mechanical computers were made of cathode ray
tube.
gears
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5. More computers types
Analog computers
Components include pipes, valves
and containers
ENIAC contained
20,000 vacuum tubes,
7200 crystal diodes,
1500 relays,
70,000 resistors,
10,000 capacitors
Analog computersENIAC
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6. Transistors
Used in microprocessors.
The elements and compounds used in
transistors are:
Silicon and germanium
semiconductors. (Si & Ge)
Aluminium & copper wires (Al & Cu)
Titanium (Ti)
Nickel (Ni) contact between the
copper wire and the silicon transistor
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Silicon semiconductor
Data passing
Titanium
Nickel (Ni) contact
7. Transistors
Thin insulating layer of silicon dioxide
SiO2
hafnium oxide ( HfO2), lanthanum
oxide ( La2O3), and zirconium oxide
( ZrO2) for switching SiO2
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8. Cathode ray tube
Is a vacuum tube that contains one or more electron
guns
Has a phosphorescent screen
Modulates, accelerates, and deflects electron beam(s)
onto the screen to create the images
Three electron beams can be found. (RGB)
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Vacuum tube
Cathode ray functioning
9. Vacuum tubes
A vacuum tube consists of two or
more electrodes in a vacuum inside
an airtight enclosure.
Diode: electrons from the hot cathode
flow towards the positive anode, but
not vice versa
Triode: voltage applied to the grid
controls plate (anode) current.
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Diode Triode
10. Some examples of vacuum tubes
Vacuum tubes
Fleming's first diodes
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11. Liquid-crystal display
(LCs) are matter in a state of
conventional liquids and those of
solid crystals.
Molecules oriented in a crystal-like way.
Liquid crystals has two melting points.
Cholesteryl benzoate molecule was the first
liquid crystal molecule.
Phase of liquid crystals
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Cholesteryl benzoate
12. Integrated circuit
Set of electronic circuits on one small flat piece
of semiconductor material
Connected by conductive wires or traces through
which electric current can flow.
Its has:
Resistors,
Transistors,
Capacitors,
Diodes
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Integrated circuit
13. Resistors
resistor properties:
metal oxide semiconductors,
some conductive polymers,
and nanomaterials like
graphene,
carbon nanotubes
and silica nanoparticles.
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14. Capacitors
Tantalum (Ta)
Capacitors
passive two-terminal electrical component that stores
potential energy
electrolytic capacitor:
Aluminium (Al) electrolytic capacitors
(insulating layer of aluminium oxide Al2O3 )
Tantalum (Ta) electrolytic capacitors,
tantalum metal as an anode
Niobium electrolytic capacitors
niobium pentoxide (Nb2O5) layer
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Niobium pentoxide (Nb2O5)
15. Mother board
The motherboard is the nervous system of our
PC.
The two dominant constituents of a printed
circuit board are:
fibreglass – which provides insulation
copper, which forms the conductive
pathways
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Circuit board
Mother board
16. Computational chemistry
A branch of chemistry
Uses computer simulation
Assist in solving chemical
problems.
Calculate the structures and
properties of molecules and
solids
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17. Hard disk
The elements and compounds used in Hard disks
are:
Tiny magnets for storing 0s and 1s.
A metal alloy of chromium, platinum, and
cobalt.
Circular piece of aluminium (Al) or glass
Germanium, antimony, and tellurium are
special coating named phase change alloy.
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Hard disk
18. Monitor
The elements and compounds used in Monitors are:
cathode ray tubes
liquid crystal displays.
Zinc sulphide (ZnS) with copper (Cu) and aluminium (Al) glows green
Zinc sulphide with silver (Ag), it makes blue.
Red brew uses europium (Eu), oxygen (O), and Yttrium (Y)
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19. The computer case
The elements and compounds used in computer
cases are:
steel (often SECC—steel, electrogalvanized, cold-
rolled, coil)
Aluminium (Al)
Plastic, glass, wood and even Lego bricks have
appeared.
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The computer case
20. Steel used for computer case
Electro galvanized cold rolled steel coated with zinc (Zn) in an electro
galvanizing line.
15%
60%
12%
13%
Pie chart for elements
Carbon Manganese Phosphorous Sulphur
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21. Other categories
Plastic, glass, wood and even Lego bricks have
appeared.
Plastics used are:
Polypropylene (C8H8)n
Polypropylene (C3H6)n
Glasses used are:
Silicon dioxide, or quartz
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Silicon dioxide, or quartz
22. Quantum Computer
New kind of technology could redefine what constitutes a
chemistry lab
Its make theoretical chemistry more accurate in simulating
molecules
quantum computation uses quantum bits or qubits
practical and theoretical research are being done.
Its helps identifying which molecules are best suited for certain
jobs.
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Diamond Structure
23. An example to quantum computing
Nitrogenase (enzyme catalyst in bacteria) breaks
N2 into NH3.
Its used as fertilizer. It needs 100 year old and 4000
C of processing.
Nitrogenase has protein chains.
Under its protein chain there was a metal cluster
called FeMo cofactor. (Iron and Molybdenum)
It took 10years to know the shape of it.
Another 10years to know there was an atom in
middle of it which was carbon.
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FeMo cofactor
24. Chemistry in mobile and Laptop
The Screen
Manufactured mainly from
aluminosilicate glass
Mixture of aluminium oxide (Al2O3) and
silicon dioxide (SiO2)
Indium tin oxide (tin-doped In2O3) is
deposited on the glass in order to allow it
to function as a touch screen
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26. Chemistry in mobile and Laptop
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Mobile & Laptop Battery
The Battery
Phones use lithium ion (Li+) batteries.
Use lithium(Li) cobalt oxide (CoO) as the
positive electrode
Carbon (C) in the form of graphite is the
negative electrode.
Battery is housed in an aluminium (Al)
casing.
The full reaction:-
[ left to right: discharging, right to left:
charging ]
28. Chemistry in mobile
The Electronics
Chip, the processor of the phone, is made
from pure silicon (Si)
Silicon does not conduct electricity without
being ‘doped’
Boron (B) being the most common type of P-
type dopant.
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29. Chemistry in mobile
The Casing
• Case is metal or plastic, or a mix of the
two.
• Magnesium alloys makes metal casing.
• Carbon based casings are plastic casing.
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Body Elements
30. Conclusion
In every sector every compound and elements are being
updated for the betterment of computational chemistry.
As the speed of computers has increased, the rate of
progress in research has increased too, showing how
important the use of computers in chemistry is. Without
them we would not have such a good understanding of
chemistry. Chemistry & CSE together will have a great
future.
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