Multi-scale simulation for birefringence in resins

A multiscale simulation combining first-principles calculations, Molecular Dynamics, reptation dynamics, and resin flow analysis was introduced for optical birefringence phenomena in optical resins. By predicting the intrinsic birefringence from molecular structure and considering stress and orientation states during molding, high-accuracy evaluation of optical properties and application to material design become possible.

Use Cases Highlights

Birefringence evaluation of resins using Moldex3D and J-OCTA
Relationship between molecular structure and birefringence using MD
Coupled analysis between micro and macro scales

Evaluation of birefringence in resins using Moldex3D and J-OCTA

An example using first-principles calculation (SIESTA) to predict intrinsic birefringence from molecular structure is shown. Optical properties of the molecule are quantitatively evaluated from electronic states.

Prediction of intrinsic birefringence by first-principles calculation

Relationship between molecular structure and birefringence using MD

The process of predicting orientation birefringence from orientation states obtained by uniaxial elongation calculations of polymers using the Molecular Dynamics of J-OCTA is shown.

Prediction of orientation birefringence by Molecular Dynamics

Coupled analysis linking micro and macro scales

The resin flow analysis software Moldex3D can visualize interference fringes and refractive index distributions caused by injection molding processes. By passing local stress values obtained in Moldex3D to the molecular simulation described above, microscopic molecular information (such as molecular orientation and resulting birefringence) can be obtained, leading to new material designs.