Polymer
RadonPy PI821, polyamine amorphous MD model
Open RadonPy computational screening card for a polyamine repeat unit with available amorphous-state physical, thermal, mechanical, dielectric, and optical predictions.
Properties
Physical
| Property | Value | Unit |
|---|---|---|
| Density | 1072.232309 | kg/m^3 |
Thermal
| Property | Value | Unit |
|---|---|---|
| Specific heat capacity, cp | 2696.96704 | J/kg/K |
| Specific heat capacity, cv | 2680.913933 | J/kg/K |
| Volumetric thermal expansion coefficient | 0.00014933 | 1/K |
| Linear thermal expansion coefficient | 4.98e-05 | 1/K |
| Thermal conductivity | 0.274147926 | W/m/K |
| Thermal diffusivity | 9.49e-08 | m^2/s |
Mechanical
| Property | Value | Unit |
|---|---|---|
| Bulk modulus | 2.379762386 | GPa |
| Isentropic bulk modulus | 2.394171816 | GPa |
Electrical
| Property | Value | Unit |
|---|---|---|
| Static dielectric constant, dipole-fluctuation term | 1.047600583 | - |
| Static dielectric constant, electronic-corrected | 3.199004716 | - |
Identity
| Property | Value | Unit |
|---|---|---|
| Repeat-unit SMILES | *c1ccc(-c2nc3cc(-c4ccc5nc(*)c(-c6ccc7ccccc7c6)nc5c4)ccc3nc2-c2ccc3ccccc3c2)cc1 | - |
| RadonPy polymer class | 16: polyamine | - |
Model
| Property | Value | Unit |
|---|---|---|
| Number-average molecular mass | 8215.618 | g/mol |
| Degree of polymerization | 14 | - |
Optical
| Property | Value | Unit |
|---|---|---|
| Refractive index | 1.775199409 | - |
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