HPC-based prediction of the optical properties of dyes
This project addresses the prediction of the optical properties of dyes using molecular dynamics to simulate them. Simulations allows to reduce the time to customise TTIs (Temperature Time Integrators). The project aims the development of a Cloud-based-HPC system for the modelling of dyes for TTIs.
Start date: 01/07/2013
Duration in months: 18
Problem Description
The experiment aims the creation of a cloud-based HPC tool that allow to simulate the days behaviour so to reduce the time required for customisation of TTIs, lowering the cost of traceability systems proposed to manufacturers. the tool
Goals
New services
Challenges
Create a cloud platform the requires a multidisciplinary approach using molecular dynamics-based simulations of dyes in the fabrication of innovative TTIs. The goal is to develop a new tool for cold chain logistics which enhances both packaging technology and the availability of relevant logistical data.
Innovation results
A cloud-based web portal has been created for users without simulation expertise to manage optical properties of dyes. The portal simplifies the process by allowing users to select the material and experimental conditions, with default options to optimize computational cost and simulation reliability.
Business impact
Scriba plans to save 90k€ per simulation in the first year, with further savings of 70k€ in subsequent years. CINECA plans to increase HPC cycle sales and target SMEs for high-fidelity molecular dynamics simulations. UNIMORE and UNIVAQ expect to increase their consultancy business and operate as external consultants.