Simulation Lab Tutorials – J-OCTA

Submitted in fulfillment of the requirements of

DEZG631- Materials Technology and Testing
(Tutorial)
By
Name: ANKUR KUMAR SAINI
(ID NO: 2020HT30526)

BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE, PILANI CAMPUS

First Semester 2020-21

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S. No. Tutorial Name Page no.
1. Low Density Polyethylene (LDPE) 1-5

2. High Density Polyethylene (HDPE) 5-10

3. Linear Low-Density Polyethylene (LLDPE) 11-15

4. Poly Vinyl Chloride (PVC) 16-20

5. Poly Carbonate (PC) 21-25

6. Poly methyl methacrylate (PMMA) 26-30

7. Dissipative Particle Dynamics (DPD) of Poly Styrene 31-35
Butadiene (PSB)
8. Dissipative Particle Dynamics (DPD) of Poly Ethylene 36-40
Propylene Diene Monomer rubber (EPDM)

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 Tutorial 1 – LDPE
1. PROBLEM STATEMENT
Low Density Poly Ethylene (LDPE) polymers are used for manufacturing packaging films, some parts in
textile machines, shopping bags, toys etc., Its applications limited to lower tensile strength.
The Mechanical behaviour of Branched LDPE differs greatly due to its molecular weight and density. The
density of LDPE varies between 0.88 to 0.925g/cm3. The type of branches (short or long) in LDPE changes
its elongation characteristics. With specific molecular weight and density, branched LDPE polymer is
constructed, the mechanical strength and Tg are observed.

2. SCREEN SHOTS
i. MONOMER STRUCTURE:

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ii. FORCE FIELD:
(a) Angular Position:

(b) Torsion:

iii. MOLECULAR MECHANICS:

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iv. MOLECULAR ORBITAL:

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v. 3D MODEL:

vi. PROPERTY LIST:

At Temperature = 298K
Stress of Brittle Facture = 102.3316 MPa
Glass transition temp. = 203.6206 K
Density and Volumetric Properties:

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Change temperature- 298K to 318K
Stress of Brittle Facture = 100.5961 MPa
Glass transition temp. = 203.6206 K
Density and Volumetric Properties:

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 Tutorial 2 – HDPE
1. PROBLEM STATEMENT
This limitations in Low Density Poly Ethylene polymers are overcome by producing Poly Ethylene
polymers with higher density i.e., with increased molecular weight, which are known as High Density
Poly Ethylene (HDPE). The typical applications include piping, hydraulic parts, bottles etc.,
The Mechanical behaviour of Branched LDPE and HDPE polymer differs greatly due to its molecular
weight and density. The density of HDPE varies between 0.94 to 0.97g/cm3. The mechanical strength and
Tg of LDPE and HDPE are compared.
2. SCREEN SHOTS

i. MONOMER STRUCTURE:

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ii. FORCE FIELD:
a. Angular Position:

b. Torsion:

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iii. MOLECULAR MECHANICS:

iv. MOLECULAR ORBITAL:

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v. 3D MODEL:

vi. PROPERTY LIST:

At Temperature = 298K
Stress of Brittle Facture = 177.783 MPa
Glass transition temp. = 192.1227 K
Density and Volumetric Properties:

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 Change temperature- 298K to 318K
Stress of Brittle Facture = 174.6383 MPa
Glass transition temp. = 192.1227 K
Density and Volumetric Properties:

vii. Properties Comparison With LDPE:

(1) HDPE has more density than LDPE.
(2) Glass transition temperature of HDPE (192.12K) is less from Tg of LDPE (203.62K).
(3) Stress of Brittle facture of HDPE (177.78MPa) is more than LLDPE (102.33MPa).

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 Tutorial 3 – LLDPE
1. PROBLEM STATEMENT
Linear Low Density Poly Ethylene (LLDPE) polymers are used for manufacturing goods such as cans,
wrappers, hoses, covers etc., The main characteristic of this polymer is it can withstand elongation more
than LDPE as the entanglements are lesser in this structure. Also, the uniform / short branches allow
LLDPE to stretch more than LDPE.
The Mechanical behaviour of short Branched LLDPE is studied. The density of LLDPE varies between
0.912 to 0.94 g/cm3. The mechanical strength and Tg are observed.

2. SCREEN SHOTS
i. MONOMER STRUCTURE:

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ii. FORCE FIELD:
a. Angular Position:

b. Torsion:

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iii. MOLECULAR MECHANICS:

iv. MOLECULAR ORBITAL:

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v. 3D MODEL:

vi. PROPERTY LIST:

At Temperature = 298K
Stress of Brittle Facture = 104.9769 MPa
Glass transition temp. = 209.899 K
Density and Volumetric Properties:

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vii. Properties Comparison with LDPE and HDPE:
LLDPE LDPE HDPE
Glass Transition 209.899 203.6206 192.1227
Temp.(K)
Density(g/cc) 0.8585 0.8607 0.8723
Stress of Brittle 104.9769 102.3316 177.783
fracture (MPa)
Volume(cc/mol) 163.3941 195.5543 96.4806

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 Tutorial 4 – PVC
1. PROBLEM STATEMENT
Poly Vinyl Chloride (PVC) can be found in many applications such as water / drainage pipes, window
frames, shower curtains, rain coats, aprons / coats used during fire extinguishers, sport equipment's, etc.,
It has a good flame-retardant capacity and is poor water absorb ant.
PVC is made up of hydro carbons in which hydrogen atoms are replaced with chlorine atoms. The hydro
carbon polymer with chlorine atoms is developed. The properties such as Glass transition temperature and
stress with respect to time are obtained and it is compared with that of Polyethylene.

2. SCREEN SHOTS
i. MONOMER STRUCTURE:

ii. 3D MODEL:

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iii. PROPERTY LIST:
At Temperature = 298K
Stress of Brittle Facture = 126.5629 MPa
Glass transition temp. = 292.6367 K
Density and Volumetric Properties:

iv. 1D DENSITY DISTRIBUTION DIAGRAM:

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v. STRESS Vs TIME:

vi. 3D MOLECULAR DIAGRAM:

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vii. DENSITY VALUES FROM STRUCTURAL DATA:

viii. COMPARISON WITH POLYETHYLENE:

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 PVC LLDPE LDPE HDPE
Glass Transition 292.6367 209.899 203.6206 192.1227
Temp.(K)
Density(g/cc) 1.3835 0.8585 0.8607 0.8723
Stress of Brittle 126.5629 104.9769 102.3316 177.783
fracture (MPa)
Volume(cc/mol) 45.1755 163.3941 195.5543 96.4806

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 Tutorial 5 – PC
1. PROBLEM STATEMENT
Poly Carbonate replace glasses in many engineering applications. It is used in automobile wind shields,
windows, aquarium tanks, and also in other application where transparency is needed.
Poly Carbonate polymer is modelled, the strength and refractivity index is noted and compared with
PMMA material.

2. SCREEN SHOTS

i. MONOMER STRUCTURE:

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ii. 3D MODEL:

iii. PROPERTY LIST:

At Temperature = 298K
Stress of Brittle Facture = 123.603 MPa
Glass transition temp. = 352.99 K
Density and Volumetric Properties:

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iv. 1D DENSITY DISTRIBUTION DIAGRAM:

v. STRESS Vs TIME:

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vi. 3D MOLECULAR DIAGRAM:

vii. DENSITY VALUES FROM STRUCTURAL DATA:

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viii. COMPARISON WITH POLY ETHYLENE:

PC LLDPE LDPE HDPE

Glass Transition 352.99 209.899 203.6206 192.1227
Temp.(K)
Density(g/cc) 1.1743 0.8585 0.8607 0.8723
Stress of Brittle 123.603 104.9769 102.3316 177.783
fracture (MPa)
Volume(cc/mol) 216.533 163.3941 195.5543 96.4806

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 Tutorial 6 – PMMA
1. PROBLEM STATEMENT
Poly methyl methacrylate (PMMA) is an alternative material for glasses. It is used for lenses, optical
projectors, instrument clusters, appliances, decorative windows, etc.,
PMMA is also used as alternative for Poly Carbonate. PMMA polymer is modelled, the strength and
refractivity index are noted and compared with Poly Carbonate material.

2. SCREEN SHOTS

i. MONOMER STRUCTURE:

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ii. 3D MODEL:

iii. PROPERTY LIST:

At Temperature = 298K
Stress of Brittle Facture = 66.164 MPa
Glass transition temp. = 355.47 K
Density and Volumetric Properties:

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iv. 1D DENSITY DISTRIBUTION DIAGRAM:

v. STRESS Vs TIME:

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vi. 3D MOLECULAR DIAGRAM:

vii. DENSITY VALUES FROM STRUCTURAL DATA:

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viii. COMPARISON WITH POLY ETHYLENE:

PMMA LLDPE LDPE HDPE

Glass 355.47 209.899 203.6206 192.1227

Transition
Temp.(K)
Density(g/cc) 1.1586 0.8585 0.8607 0.8723

Stress of Brittle 66.164 104.9769 102.3316 177.783

fracture (MPa)
Volume(cc/mol) 86.4143 163.3941 195.5543 96.4806

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 Tutorial 7 – DPD of PSB
1. PROBLEM STATEMENT
Poly Styrene Butadiene (PSB) is a polymer material used for manufacturing tyres. It has good abrasion
resistance and aging properties.
PSB is modelled, and the Dissipative Particle Dynamics (DPD) study is carried out to observe the density
(concentration), energy levels and 3D diagram with motion simulation.

2. SCREEN SHOTS
i. MONOMER STRUCTURE OF STYRENE & BUTADIENE:

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ii. DPD STRUCTURE OF STYRENE & BUTADIENE:

iii. STATISTICAL DATA OF DPD MODEL:

(a) ENERGY:

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(b) CELL SIZE:

(c) SRESS in Pa:

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iv. 1D DENSITY DISTRIBUTION DIAGRAM:

v. STRESS Vs TIME:

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vi. 3D DIAGRAM WITH STRESS LEVEL:

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 Tutorial 8 – DPD of EPDM
1. PROBLEM STATEMENT
Poly Ethylene Propylene Diene Monomer rubber (EPDM) is used to manufacture seals, radiator hoses,
windows beadings, conveyor belts, O rings, thermostats etc.,
EPDM is modelled, and the Dissipative Particle Dynamics (DPD) study is carried out to observe the
density (concentration), energy levels and 3D diagram with motion simulation.

2. SCREEN SHOTS
i. MONOMER STRUCTURE OF ETHYLENE, PROPYLENE & DIENE:
ETHYLENE:

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PROPYLENE:

DIENE:

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ix. DPD STRUCTURE OF ETHYLENE, PROPYLENE & DIENE:

x. STATISTICAL DATA OF DPD MODEL:

(a) ENERGY

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(b) CELL SIZE

(c) STRESS IN Pa

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xi. 1D DENSITY DISTRIBUTION DIAGRAM:

xii. 3D DIAGRAM WITH STRESS LEVELS:

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