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Polybutadiene-Styrene
(Assignment)
By
Name: VIVEK V
(ID NO: 2016SA30008)
1) Modeling of Monomer
2) Analysis of Monomer
5) Results
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Given Problem:
Input:
Butadiene 10 & Styrene 5 repeats
Reports:
1. Tabulate the Monomer properties
2. Tabulate the Polymer Structure properties
3. Tabulate Energy Batch Average
4. Add the plots of polymer, density distribution, 3D Molecular drawing
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1) MODELING OF MONOMER
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1.2 Modelling of Butadiene Monomer
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2) Analysis of Styrene Monomers
We need to configure the force field parameters for atomic species that make
up the monomers and also structure optimization and charge calculation
operations.
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=== Thermodynamic Properties ===
Molar Heat Capacity at Constant Pressure (Glassy) Cp^s(T) 298.0 133.5052 J/(mol*K)
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Dispersion Component of
delta_d - 18.0895 (J/cc)^0.5
Solubility Parameter
Molar Refraction
according to R_LL - 33.3427 cc/mol
Lorentz and Lorenz
Molar Refraction
according to R_GD - 58.5472 cc/mol
Gladstone and Dale
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=== Electrical Properties ===
Dielectric Constant
epsilon 298.0 2.572
(nonpolar) at 298[K]
Dielectric Constant at
epsilon 298.0 2.5671
298[K]
Molar Polarization
according to Lorentz and P_LL - 33.2742 cc/mol
Lorenz
Dissipation Factor at
tan_delta 298.0 -1.0E-4
298[K] 50Hz to 100Hz
Dissipation Factor at
tan_delta 298.0 -1.0E-4
298[K] 1KHz to 10MHz
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Molar Hartmann Function (Glassy) U_H - 4652.9906 cm^(10/3)/(sec^(1/3)*mole)
Bulk Modulus (Glassy) via Rao
B(T) 298.0 5265.8526 MPa
Function vs T
Shear Modulus (Glassy) via
G(T) 298.0 1310.4981 MPa
Hartmann Function vs T
Entangl. Molecular Weight
M_e 298.0 12706.6558 g/mol
(Rubbery)
Bulk Modulus of Rubbery Polymer
B(T) 298.0 0.0 MPa
vs T
Shear Modulus of Rubbery
G_N(T) 298.0 0.0 MPa
Polymer vs T
Young's Modulus of Rubbery
E(T) 298.0 0.0 MPa
Polymer vs T
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=== Shear Viscosity ===
SHEAR VISCOSITY PROPERTIES UNIT TEMP VALUE UNIT
Critical Molecular Weight M_cr - 25413.3116 g/mol
A Sum of Group Contributions to the Molar
H_eta_sum - 3897.4764 g*J^(1/3)/mol^(4/3)
Viscosity-Temperature Function
A Side Chain Term of the Molar Viscosity-
H_eta_str - 0.0 g*J^(1/3)/mol^(4/3)
Temperature Function
Molar Viscosity-Temperature Function H_eta - 3897.4764 g*J^(1/3)/mol^(4/3)
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Permeability of Carbon Dioxide P_CO2 - 1792.2605 DU
Molar Heat Capacity at Constant Pressure (Glassy) at 298[K] Cp^s 298.0 81.8441 J/(mol*K)
Molar Heat Capacity at Constant Pressure (Rubbery) at 298[K] Cp^l 298.0 108.1557 J/(mol*K)
Molar Heat Capacity at Constant Pressure (Glassy) Cp^s(T) 298.0 81.8441 J/(mol*K)
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Molar Heat Capacity at Constant Pressure (Rubbery) Cp^l(T) 298.0 108.1557 J/(mol*K)
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Dispersion Force Component of Surface Tension by
gamma_d(T) 298.0 36.4617 dyn/cm
n
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Bulk Modulus (Glassy) vs T B(T) 298.0 0.0 MPa
Shear Modulus (Glassy) vs T G(T) 298.0 0.0 MPa
Young's Modulus (Glassy) vs T E(T) 298.0 0.0 MPa
Molar Rao Function (Glassy) U_R - 3143.0418 cm^(10/3)/(sec^(1/3)*mole)
Molar Hartmann Function (Glassy) U_H - 2616.5189 cm^(10/3)/(sec^(1/3)*mole)
Bulk Modulus (Glassy) via Rao Function
B(T) 298.0 0.0 MPa
vs T
Shear Modulus (Glassy) via Hartmann
G(T) 298.0 0.0 MPa
Function vs T
Entangl. Molecular Weight (Rubbery) M_e 298.0 1789.0396 g/mol
Bulk Modulus of Rubbery Polymer vs T B(T) 298.0 2514.5412 MPa
Shear Modulus of Rubbery Polymer vs T G_N(T) 298.0 1.2681 MPa
Young's Modulus of Rubbery Polymer vs
E(T) 298.0 3.8044 MPa
T
Poisson's Ratio (Rubbery) vs T nu(T) 298.0 0.4997
Stress of Brittle Fracture sigma_f(T) 298.0 186.0238 MPa
Yield Stress via Young's Modulus (Glassy) sigma_y(T) 298.0 0.0 MPa
Yield Stress via Characteristic Ratio
sigma_y(T) 298.0 0.0 MPa
(Glassy)
=== Properties of Polymers in Dilute Solutions ===
Steric Hindrance
sigma - 1.674
Parameter
Characteristic
C_infinity - 5.6047
Ratio
Molar Intrinsic
Viscosity J - 4.7286 g^0.25*cm^1.5/mol^0.75
Function
Molar Stiffness
K - 21.5286 g^0.25*cm^1.5/mol^0.75
Function
=== Shear Viscosity ===
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Activation Energy for Viscous Flow at Zero Shear
E_eta_infinity - 21.2343 10^3*J/mol
Rate in the Limit of T->Infinity
Critical Zero-Shear Viscosity at 1.2Tg eta_cr(1.2Tg) - 1492.7314 N*sec/m^2
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=== Interaction ===
Interfacial Tension by Surface Tension gamma(T) ,delta_d gamma_12(T) 298.0 - dyn/cm
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4) ANALYSIS OF POLUBUTADIENE STYRENE
Force Field parameter of polymer:
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5) RESULTS
3D Molecular Drawing:
Molecular Drawing:
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Density Distribution Drawing:
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Energy (BATCH AVERAGE)
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