Numerical simulation are used to design new polymers, batteries or nanomaterials.
Molecular Dynamics can simulate how polymer chains pack together to predict mechanical strength or glass-transition temperature or how ions move through a solid electrolyte in a next-generation battery.
Monte Carlo methods is perfect for studying phase transitions or defect distributions in crystals. Let scientist test “What-if” ideas like “What if I change this functional group?” without synthesizing every version in the lab.
Case example
In an industrial collaboration between Evonik and Schrodinger, scientists used Molecular Dynamics to improve trans-polyoctenamer rubber for more recyclable tires.
They built atomistic models of the polymer with different additives and macrocyclic structures, then ran Molecular Dynamics simulations to study how these affect packing, dynamics, and mechanical properties at the molecular level.
The simulations give insights into additive impacts that were hard or expensive to test experimentally. This helped optimize formulations for better recyclability while maintaining performance, accelerating material development without endless lab trials.