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Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport
Isaac W Armstrong1,2, Joseph M Slocik3, Leo Beck1,2
1Materials Science and Engineering Program, University of Colorado, Boulder, Boulder, Colorado80309, United States.
ACS Nano
|July 22, 2026
Summary
A new INTERFACE force field (IFF) for Ti3C2Tx MXenes enables accurate predictions of material properties. This validated model accelerates the design of MXene-based films, membranes, and composites.
Area of Science:
- Materials Science and Engineering
- Computational Chemistry
- Nanotechnology
Background:
- MXenes possess desirable properties like conductivity and surface chemistry for advanced applications.
- Predictive materials design is hindered by the lack of validated and transferable force fields for MXenes.
Purpose of the Study:
- To introduce an interpretable and reactive INTERFACE force field (IFF and IFF-R) for Ti3C2Tx MXenes.
- To enable accurate prediction of MXene properties and facilitate accelerated materials design.
Main Methods:
- Developed the IFF/IFF-R model trained on chemical knowledge and validated against experimental data.
- Investigated surface terminations (hydroxyl, fluorine) and pH-resolved surface chemistry.
- Utilized Quartz Crystal Microbalance with Dissipation Monitoring (QCM-D) and UV-Vis spectroscopy for interface studies.
Main Results:
- Achieved quantitative agreement with experimental data for lattice parameters, density, contact angles, Raman spectra, and elastic modulus.
- Revealed dopamine adsorption mechanisms and multilayer assembly at MXene-aqueous interfaces.
- Predicted previously inaccessible properties like cleavage energies, shear moduli, thermal conductivity, and fracture behavior.
Conclusions:
- The IFF/IFF-R framework provides a validated, reactive, and transferable model for MXene simulations.
- The model demonstrates accuracy exceeding DFT for benchmark properties and is compatible with standard force fields.
- Facilitates predictive design of MXene-based materials for films, membranes, sensing, and composites.
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