Polymer

RadonPy PI181, polystyrene family amorphous MD model

Open RadonPy computational screening card for a polystyrene family repeat unit with available amorphous-state physical, thermal, mechanical, dielectric, and optical predictions.

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Properties
Physical
Property Value Unit
Density 984.185099 kg/m^3
Thermal
Property Value Unit
Specific heat capacity, cp 3758.506945 J/kg/K
Specific heat capacity, cv 3536.284434 J/kg/K
Volumetric thermal expansion coefficient 0.000619562 1/K
Linear thermal expansion coefficient 0.000206521 1/K
Thermal conductivity 0.246692673 W/m/K
Thermal diffusivity 6.67e-08 m^2/s
Mechanical
Property Value Unit
Bulk modulus 1.928174529 GPa
Isentropic bulk modulus 2.042060201 GPa
Electrical
Property Value Unit
Static dielectric constant, dipole-fluctuation term 1.313609077 -
Static dielectric constant, electronic-corrected 2.685260528 -
Identity
Property Value Unit
Repeat-unit SMILES *C(C*)c1ccc(cc1)OCCCC -
RadonPy polymer class 2: polystyrene family -
Model
Property Value Unit
Number-average molecular mass 6022.876 g/mol
Degree of polymerization 34 -
Optical
Property Value Unit
Refractive index 1.540014448 -
Units
Condition
Condition
amorphous homopolymer computational model
Product form
periodic molecular-dynamics cell
Thickness / diameter range
Not applicable to the computational cell.
Test direction
Bulk isotropic modeled response.
Processing route
RadonPy automated all-atom classical molecular-dynamics workflow.
Temperature range
300 ... 300 K
Notes
Classical MD screening result, not a measured grade datasheet. The method paper reports property-dependent bias/correlation limitations; additives, crystallinity, cure, aging, processing, and commercial-grade variation are not represented.
Standards

No material standards linked.

Record status
Category
Polymer
Unit system
Common SI