Computational Spectroscopy Lab

Uncovering the Secrets of Egyptian Blue Using Neutron Analysis

New research on Egyptian Blue was recently featured on the “Science Highlights at ISIS” website. Researchers from CICECO and ISIS, led by Mariela Martins Nolasco and Mariana Coimbra, developed a new model of cuprorivaite (commonly known as Egyptian Blue) through a combination of experimental and computational methods. The collaboration involved CICECO/University of Aveiro researchers Inês Martins, Sofia M. Bruno, Paulo J. A. Ribeiro-Claro, Pedro Vaz, and Svemir Rudic, Principal Instrument Scientist at the ISIS Neutron and Muon Source. Their findings were published in the ACS Journal Crystal Growth & Design in a special issue on “Lattice Dynamics.”

Using a comprehensive computational and spectroscopic approach, the team achieved a deeper understanding of structure-property relationships in Egyptian Blue. By employing inelastic neutron scattering (INS), they revealed structural dynamics of the pigment that other spectroscopic methods cannot capture, offering a unique perspective on its structure. They also conducted periodic DFT calculations, marking the first time the Debye temperature and heat capacity of Egyptian Blue have been reported—key parameters for understanding its potential in device applications.

The team accessed the TOSCA neutron spectrometer at the ISIS Neutron and Muon Source in the United Kingdom, a leading facility for chemical, physical, life, and materials sciences research, available to scientists globally through a competitive beam time allocation process.

In this context, a workshop will be held on November 17th, led by Mariela Nolasco and Professor Paulo Claro. The workshop aims to guide participants on applying for neutron beamtime successfully. Topics will cover an overview of international neutron facilities, strategies for writing a compelling two-page proposal, and best practices for application submissions. The workshop includes hands-on training and offers a certificate upon completion.

Workshop instructors include Dr. Maria Paula Marques from the University of Coimbra (former ISIS evaluation panel member), Dr. Pedro M. D. Vaz from the Champalimaud Foundation (former ISIS Instrument Scientist), and Dr. Mariela Nolasco from the University of Aveiro (experienced user and 2021 “ISIS Impact Award” winner). The event is designed for Ph.D. and Master’s students, professors, and researchers interested in accessing international neutron facilities. For more details, please contact Dr. Mariela Nolasco.

The article, published in the ACS Journal Crystal Growth & Design under “Lattice Dynamics,” is titled:

Coimbra, Mariana M.; Martins, Inês; Bruno, Sofia M.; Vaz, Pedro D.; Ribeiro-Claro, Paulo J. A.; Rudic, Svemir; et al. (2023). Shedding Light on Cuprorivaite, the Egyptian Blue Pigment: Joining Neutrons and Photons for a Computational Spectroscopy Study. ACS Publications. Read more here.