Molecular Modelling in the MUTLIPRO Project

The MULTIPRO project will make extensive use of molecular modelling in the design and production (process simulation) of the new materials. The goal is to predict the industrial properties of the polymer matrix-nanoparticle systems from first principles: starting from the quantum mechanics followed by the atomistic, mesoscale and finite element modelling. This will significantly assist the design process for the new materials.

The multiscale simulation within MULTIPRO starts with accurate quantum mechanics calculations for determination of force-field parameters that are required as an input to atomistic simulations.
The atomistic simulations based on the molecular dynamics will allow the study of expected physical and chemical interactions between the polymers formed in the matrix and between polymers and nanoparticle surfaces. In addition, the atomistic simulations will be used to derive model parameters for simulations at higher, mesoscale level. The mesoscale simulations based on the dissipative particle dynamics and dynamic density functional theory will focus on calculating the morphology of the polymer matrix-nanoparticle systems. In turn, the morphology (density distribution of the system elements) will be the input information for calculations at a higher, continuous scale, where the finite element analysis

MULTIPRO utilises a multiscale simulation approach to study physical and chemical interactions in polymer marix-nanoparticle systems. The multiscale modelling enables the linking of phenomena and models between the various time and length scales of the polymer marix-nanoparticle systems. Information is computed at a smaller (finer) scale and then passed on to a larger (coarser) scale by leaving out (coarse-graining) degrees of freedom.
This simplifies the modelling process and reduces the computational power required
to manageable proportions.