Simulation Lab – J-OCTA

Submitted in fulfillment of the requirements of

DEZG631- Materials Technology and Testing

(Regular exam)
By
Name: Surendran J
(ID NO: 2019HT30144)

BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE, PILANI CAMPUS

First Semester 2018-19
1. Given Problem
 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 is noted and compared with Poly Carbonate material.

2. Monomer structure
 3. Monomer 3d structure

4. Tabulate monomer properties:

=== Volumetric Properties ===

van der Waals Volume Vw - 54.2682 cc/mol
Molar Volume at 298[K] V 298 86.4146 cc/mol
Molar Volume V(T) 298 86.4146 cc/mol
Density at 298[K] rho 298 1.1586 g/cc
Density rho(T) 298 1.1586 g/cc
Coefficient of Volumeric Thermal Expansion (Rubbery) at 298[K] alpha_r 298 0 10^-6/K
Coefficient of Volumeric Thermal Expansion alpha(T) 298 272.9909 10^-6/K
Coefficient of Linear Thermal Expansion beta(T) 298 90.997 10^-6/K

=== Thermodynamic Properties ===

Molar Heat Capacity at Constant Pressure (Glassy) at 298[K] Cp^s 298 140.737 J/(mol*K)
Molar Heat Capacity at Constant Pressure (Rubbery) at 298[K] Cp^l 298 188.1948 J/(mol*K)
Molar Heat Capacity at Constant Pressure (Glassy) Cp^s(T) 298 140.737 J/(mol*K)
Molar Heat Capacity at Constant Pressure (Rubbery) Cp^l(T) 298 188.1948 J/(mol*K)
Jump Delta_Cp(Tg) in Heat Capacity at Glass Transition delta_Cp(Tg) - 26.2945 J/(mol*K)

=== Cohesive Energy and Solubility Parameter ===

Cohesive Energy (Fedors) E_coh1 - 35097.23 J/mol
Cohesive Energy (Krevelen) E_coh2 - 26996.85 J/mol
Cohesive Energy Density (Fedors) e_coh1 - 406.1492 J/cc
Cohesive Energy Density (Krevelen) e_coh2 - 312.4108 J/cc
Solubility Parameter (Fedors) delta1 - 20.1531 (J/cc)^(1/2)
Solubility Parameter (Krevelen) delta2 - 17.6751 (J/cc)^(1/2)
Dispersion Component of Molar Attraction Constant Fd - 1418.299 (J^0.5*cm^1.5/mol)
Dispersion Component of Solubility Parameter delta_d - 16.4127 (J/cc)^0.5

=== Glass Transition Temperature ===

Glass Transition Temperature Tg - 355.4711 K

=== Surface Tension ===

Molar Parachor Ps - 213.5063 (cc/mol)*(dyn/cm)^(1/4)
Surface Tension at 298[K] by e_coh1 gamma 298 41.1325 dyn/cm
Surface Tension at 298[K] by Ps gamma 298 37.2644 dyn/cm
Surface Tension by Ps gamma(T) 298 37.2644 dyn/cm
Dispersion Force Component of Surface Tension by delta_d gamma_d(T) 298 26.7469 dyn/cm
Dispersion Force Component of Surface Tension by n gamma_d(T) 298 32.4559 dyn/cm

=== Optical Properties ===

Refractive Index at 298[K] n 298 1.4846
Molar Refraction according to Lorentz and Lorenz R_LL - 24.75 cc/mol
Molar Refraction according to Gladstone and Dale R_GD - 41.8782 cc/mol

=== Electrical Properties ===

Dielectric Constant (nonpolar) at 298[K] epsilon 298 2.2041
Dielectric Constant at 298[K] epsilon 298 3.0747
Molar Polarization according to Lorentz and Lorenz P_LL - 35.3286 cc/mol
Effective Dipole Moment at 298[K] mu 298 0.7166 Debye
Dissipation Factor at 298[K] 50Hz to 100Hz tan_delta 298 0.0295
Dissipation Factor at 298[K] 1KHz to 10MHz tan_delta 298 0.0197

=== Magnetic Properties ===

Molar Diamagnetic Susceptibility xi_m - 61.268 cc/mol

=== Mechanical Properties ===

Poisson's Ratio (Glassy) at 298[K] nu 298 0.3707
Poisson's Ratio (Glassy) vs T nu(T) 298 0.3707
Bulk Modulus (Glassy) vs T B(T) 298 3441.672 MPa
Shear Modulus (Glassy) vs T G(T) 298 974.2444 MPa
Young's Modulus (Glassy) vs T E(T) 298 2670.73 MPa
Molar Rao Function (Glassy) U_R - 4957.546 cm^(10/3)/(sec^(1/3)*mole)
Molar Hartmann Function (Glassy) U_H - 4278.393 cm^(10/3)/(sec^(1/3)*mole)
Bulk Modulus (Glassy) via Rao Function vs T B(T) 298 4130.473 MPa
Shear Modulus (Glassy) via Hartmann Function vs T G(T) 298 1706.409 MPa
Entangl. Molecular Weight (Rubbery) M_e 298 10543.92 g/mol
Bulk Modulus of Rubbery Polymer vs T B(T) 298 0 MPa
Shear Modulus of Rubbery Polymer vs T G_N(T) 298 0 MPa
Young's Modulus of Rubbery Polymer vs T E(T) 298 0 MPa
Poisson's Ratio (Rubbery) vs T nu(T) 298 0
Stress of Brittle Fracture sigma_f(T) 298 66.164 MPa
Yield Stress via Young's Modulus (Glassy) sigma_y(T) 298 74.7804 MPa
Yield Stress via Characteristic Ratio (Glassy) sigma_y(T) 298 84.2823 MPa

=== Properties of Polymers in Dilute Solutions ===

Steric Hindrance Parameter sigma - 2.0337
Characteristic Ratio C_infinity - 8.2718
Molar Intrinsic Viscosity Function J - 16.3199 g^0.25*cm^1.5/mol^0.75
Molar Stiffness Function K - 24.7199 g^0.25*cm^1.5/mol^0.75

=== Shear Viscosity ===

Critical Molecular Weight M_cr - 21087.84 g/mol
A Sum of Group Contributions to the Molar Viscosity-Temperature Function H_eta_sum - 3639.842 g*J^(1/3)/mol^(4/3)
A Side Chain Term of the Molar Viscosity-Temperature Function H_eta_str - 500 g*J^(1/3)/mol^(4/3)
Molar Viscosity-Temperature Function H_eta - 4139.842 g*J^(1/3)/mol^(4/3)
Activation Energy for Viscous Flow at Zero Shear Rate in the Limit of T->Infinity E_eta_infinity - 70.7007 10^3*J/mol
Critical Zero-Shear Viscosity at 1.2Tg eta_cr(1.2Tg) - 893.116 N*sec/m^2
critical Zero-Shear Viscosity eta_cr(T) 298 0 N*sec/m^2
Zero-Shear Viscosity at 1.2Tg eta_0(1.2Tg) - 4.2402 N*sec/m^2
Zero-Shear Viscosity vs T eta_0(T) 298 0 N*sec/m^2

=== Thermal Conductivity and Thermal Diffusivity ===

Thermal Conductivity at 298 [K] lambda 298 0.1639 J/(K*m*sec)
Thermal Conductivity vs T lambda(T) 298 0.1639 J/(K*m*sec)
Thermal Diffusivity (Glassy) a(T) 298 10.0645 cm^2/sec
Thermal Diffusivity (Rubbery) a(T) 298 7.5265 cm^2/sec

=== Transport of Small Penetrant Molecules ===

Newchor nu - 188.332
Permeability of Oxygen P_O2 - 180.6795 DU
Permeability of Nitrogen P_N2 - 46.9114 DU
Permeability of Carbon Dioxide P_CO2 - 836.4936 DU

=== Thermal Stability ===

Temperature of Half-decomposition T_d,1/2 - 600.1826 K
Molar Thermal Decomposition Function Y_d,1/2 - 60.0887 K*kg/mol

=== Interaction ===

Interfacial Tension by Surface Tension gamma(T) ,delta_d gamma_12(T) 298 - dyn/cm
Interfacial Tension by Surface Tension gamma(T) ,n(T) gamma_12(T) 298 - dyn/cm
Interaction Parameter by Solubility Parameter (Fedors) chi_AB(T) 298 -
Interaction Parameter by Solubility Parameter (Krevelen) chi_AB(T) 298 -

5. Polymer structure

6. Polymer 3d structure
7. Density distribution diagram
8. 3D molecular drawing (insert the image)
9. Plot normal stress in x direction produced due to molecular dynamics in Pascal.

10. What is the batch average Potential Energy of polymer in kJ/mol. _3700.033_
11. What is the batch average maximum bond potential energy in kJ/mol. _865.243_
12. Snap shots of Exam