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Quantum Sensing with Metal-Organic Frameworks: DFT, Molecular Dynamics and Machine Learning Exploration

Project description

Quantum sensor-enhanced MOFs with unprecedented sensitivity

Gas sensing is essential to environmental monitoring and industrial safety. Metal-organic frameworks (MOFs) – porous structures with high surface areas that can be tailored with selective, functional ligands – are highly promising sensing and sequestration entities. However, they are currently limited in sensitivity and selectivity. With the support of the Marie Skłodowska-Curie Actions programme, the SEQUOIA project will investigate the integration of molecular quantum sensors in MOFs tto measure physical properties from magnetic fields to molecular dynamics with unprecedented sensitivity. Leveraging quantum chemistry, machine learning and ab initio spin relaxation theory, SEQUOIA will characterise innovative MOFs and pave the way to tailored, quantum sensor-enhanced MOFs for the detection of traces of gases/pollutants in air and water.

Objective

Metal-organic frameworks (MOFs) are composed of metal ions coordinated with organic ligands to form porous structures with high surface areas, making them suitable for a wide range of industrial applications. For instance, MOFs exhibit sensitivity to various molecules and gases due to their high surface area and tailored pores. As such, they can be employed in gas sensors for detecting volatile organic compounds, environmental pollutants, and toxic gases, enabling important applications in environmental monitoring and industrial safety. Despite the incredible success of MOFs as a sensing strategy and sequestration agent, only macroscopic quantities of segregated compounds can be effectively sensed. My project SEnsing with QUantum OrganometallIc frAmeworks (SEQUOIA) will pave the way to the exploitation of quantum sensing for the detection of traces of gases/pollutants in air and water by exploring the potential of MOFs decorated with molecular quantum sensors. Quantum sensing is an emerging area of quantum information science that enables the measurement of physical properties using quantum objects (qubits). Quantum sensors are far more precise than their classical counterpart, potentially allowing them to probe a vast range of physical properties, from magnetic fields to gravity, with unprecedented sensitivity. In particular, molecular qubits represent one of the latest frontiers of spin-based quantum sensors, where long spin coherence times are combined with chemical versatility and the possibility to tailor molecular structures in order to tune the sensor’s properties and tailor sensor-target interactions. SEQUOIA will bring together a diverse set of advanced simulation techniques such as quantum chemistry, machine learning and ab initio spin relaxation theory to deliver an unprecedented computational characterization of the properties of MOFs in realistic environments and thus provide a blueprint for the realization of this cutting-edge technology.

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Topic(s)

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HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Call for proposal

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(opens in new window) HORIZON-MSCA-2023-PF-01

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Coordinator

THE PROVOST, FELLOWS, FOUNDATION SCHOLARS & THE OTHER MEMBERS OF BOARD, OF THE COLLEGE OF THE HOLY & UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN
Net EU contribution

Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.

€ 215 534,40
Address
COLLEGE GREEN TRINITY COLLEGE
D02 CX56 Dublin
Ireland

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Region
Ireland Eastern and Midland Dublin
Activity type
Higher or Secondary Education Establishments
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Total cost

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