Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport

ACS Nano 2026 Open access

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Authors: Isaac Armstrong, Joseph M. Slocik, Lloyd Henry Beck, Kennedy Brown, Christopher Muratore, Dhriti Nepal, Cheng Y. Zhu, Vikas Varshney, Hendrik Heinz
DOI: 10.1021/acsnano.5c20046
Cited by: 1
References: 107

Abstract

MXenes combine rich surface chemistry, mechanical strength, and high conductivity for a multitude of emerging applications. Predictive modeling supports accelerated materials designs and has been limited by the absence of validated and transferable force fields. Here, we introduce an interpretable, reactive INTERFACE force field (IFF and IFF-R) for Ti3C2Tx MXenes that is trained based on chemical knowledge and achieves quantitative agreement with experiments across lattice parameters (

Fields of Study & Subjects

MXene and MAX Phase Materials Advanced Sensor and Energy Harvesting Materials 2D Materials and Applications

Publication details

Journal / source
ACS Nano
Publisher
American Chemical Society (ACS)
Volume
20
Issue
30
Pages
20979–20997
Publication date
22 July 2026
Language
EN