Polymer

RadonPy PI3, polyhydrocarbon amorphous MD model

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

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Properties
Physical
Property Value Unit
Density 833.803273 kg/m^3
Thermal
Property Value Unit
Specific heat capacity, cp 4458.603276 J/kg/K
Specific heat capacity, cv 4296.220602 J/kg/K
Volumetric thermal expansion coefficient 0.000423072 1/K
Linear thermal expansion coefficient 0.000141024 1/K
Thermal conductivity 0.264363289 W/m/K
Thermal diffusivity 7.11e-08 m^2/s
Mechanical
Property Value Unit
Bulk modulus 2.50032909 GPa
Isentropic bulk modulus 2.594224033 GPa
Electrical
Property Value Unit
Static dielectric constant, dipole-fluctuation term 1.007810074 -
Static dielectric constant, electronic-corrected 2.184385706 -
Identity
Property Value Unit
Repeat-unit SMILES *C(C*)CC -
RadonPy polymer class 1: polyhydrocarbon -
Model
Property Value Unit
Number-average molecular mass 4687.034 g/mol
Degree of polymerization 83 -
Optical
Property Value Unit
Refractive index 1.475320848 -
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