Polymer
RadonPy PI99, 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.
Properties
Physical
| Property | Value | Unit |
|---|---|---|
| Density | 1070.874613 | kg/m^3 |
Thermal
| Property | Value | Unit |
|---|---|---|
| Specific heat capacity, cp | 3275.566753 | J/kg/K |
| Specific heat capacity, cv | 3133.149311 | J/kg/K |
| Volumetric thermal expansion coefficient | 0.000511121 | 1/K |
| Linear thermal expansion coefficient | 0.000170374 | 1/K |
| Thermal conductivity | 0.216698631 | W/m/K |
| Thermal diffusivity | 6.18e-08 | m^2/s |
Mechanical
| Property | Value | Unit |
|---|---|---|
| Bulk modulus | 2.049524871 | GPa |
| Isentropic bulk modulus | 2.133087825 | GPa |
Electrical
| Property | Value | Unit |
|---|---|---|
| Static dielectric constant, dipole-fluctuation term | 1.26263298 | - |
| Static dielectric constant, electronic-corrected | 2.619939218 | - |
Identity
| Property | Value | Unit |
|---|---|---|
| Repeat-unit SMILES | *C(C*)c1c(cccc1)C(=O)OCC | - |
| RadonPy polymer class | 2: polystyrene family | - |
Model
| Property | Value | Unit |
|---|---|---|
| Number-average molecular mass | 7078.67 | g/mol |
| Degree of polymerization | 40 | - |
Optical
| Property | Value | Unit |
|---|---|---|
| Refractive index | 1.53533732 | - |
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