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SMOS-MOF

PROJECT

SMOS-MOF

Multiscale Simulations to Optimize the Synthesis and Thermoelectric Properties of Two-Dimensional Metal-Organic Frameworks
PROJECT LEAD

Claudio Melis

CONCEPT

The SMOS-MOF project aims to study and optimize the synthesis and thermoelectric properties of two-dimensional Metal-Organic Frameworks (MOFs-2D). Spanning four Work Packages (WPs), the project combines first-principles simulations, classical molecular dynamics, and advanced thermoelectric simulations to characterize and design real devices.

Main objectives include:

  • Understanding the chemical reactions involved in the synthesis (WP1)
  • Creating realistic material samples (WP2)
  • Characterizing thermoelectric properties (WP3)
  • Designing high-efficiency devices (WP4)

The project employs innovative theoretical approaches and advanced computational techniques to develop high-performance materials and devices.

CONTEXT

SMOS-MOF focuses on optimizing the synthesis and thermoelectric performance of 2D Metal-Organic Frameworks, a new class of materials designed for heat-to-electricity conversion. MOFs-2D offer a unique combination of low thermal conductivity and high electrical conductivity, potentially outperforming conventional thermoelectric materials.

By using multiscale simulations, the project will explore how synthesis conditions, morphology, and material properties are correlated, with the goal of building a predictive model. The ultimate objective is to develop a library of optimized MOF-2D materials, supporting sustainable energy recovery solutions in industrial settings.

Beneficiari

OBJECTIVES AND EXPECTED RESULTS

SMOS-MOF aims to develop a multiscale model for the synthesis and characterization of MOF-2D materials, engineered to respond to thermal stimuli and optimized for green energy applications. Through predictive simulations, the project will enhance the thermoelectric efficiency of MOFs-2D, promoting their use in thermal energy harvesting.

Expected results include:

  • Innovative thermoelectric materials: Development and characterization of MOF-2D with balanced electrical and thermal conductivity
  • Energy efficiency: Application of MOFs-2D to waste heat recovery, leveraging the PGEC (Phonon-Glass Electron-Crystal) concept
  • Multiscale modeling: Accurate simulations to optimize MOF-2D synthesis and properties
  • Dissemination: Scientific publications and conference presentations to share project outcomes

The project will contribute to technological innovation in energy savings, raising the technology readiness level (TRL) and delivering materials and models adaptable to sustainable industrial applications.

KEY FIGURES

3

RESEARCHERS INVOLVED

1250

RESEARCH HOURS

3

NEW HIRES EXPECTED

15

PROJECT DURATION

4

NUMBER OF WORK PACKAGES (WPS)

1

STARTING TRL

3

FINAL TRL

Contact us

Project n.: PE_00000004
MADE IN ITALY CIRCOLARE E SOSTENIBILE
Tax Code. 97931690156

Contact

Registered headquarters Piazza Leonardo da Vinci, 32, 20133 Milano
Operative headquarters Via Copernico, 38, 20125 Milano | Edificio C – Piano 1
Southern office Corso Nicolangelo Protopisani, 70, 80146 Napoli | Laboratorio Ricreami CESMA – Università degli Studi di Napoli Federico II