Atomistic Insights into the Interfacial Properties and Thermal Transport of MXene–Copper Nanocomposites: A Molecular Dynamics Study

Authors

• Navid Aslfattahi, Department of Fluid Dynamics and Thermodynamics, Faculty of Mechanical Engineering, Czech Technical University in Prague, Technická 4, 166 07 Prague, Czech RepublicFollow
• Maryam Sadat Kiai, Center for BioNano Interactions, School of Chemistry, University College of Dublin, Belfield, Dublin 4, Ireland AND Nano-Science and Nano-Engineering Program, Graduate School of Science, Engineering and Technology Istanbul Technical University Istanbul 34469, Turkey
• K. Kadirgama, Faculty of Mechanical and Automotive Engineering Technology, University Malaysia Pahang Al-Sultan Abdullah (UMPSA), 26600 Pekan, Pahang, Malaysia, Centre for Research in Advanced Fluid & Processes, Universiti Malaysia Pahang Al-Sultan Abdullah (UMPSA), 26300 Kuantan, Pahang, Malaysia; AND Centre for Sustainable Materials & Surface Metamorphosis (CSMSM), Chennai Institute of Technology, Chennai, IndiaFollow
• L. Samylingam, Center for Advanced Mechanical and Green Technology, Center of Excellence for Robotics & Sensing Technologies, Faculty of Engineering and Technology, Multimedia University, Jalan Ayer Keroh Lama, 75450 Bukit Beruang, Melaka, MalaysiaFollow
• Chee Kuang Kok, Center for Advanced Mechanical and Green Technology, Center of Excellence for Robotics & Sensing Technologies, Faculty of Engineering and Technology, Multimedia University, Jalan Ayer Keroh Lama, 75450 Bukit Beruang, Melaka, MalaysiaFollow
• Mohd A.F. Rosli, Faculty of Mechanical and Automotive Engineering Technology, University Malaysia Pahang Al-Sultan Abdullah (UMPSA), 26600 Pekan, Pahang, Malaysia
• Thong Leng Lim, Center for Advanced Mechanical and Green Technology, Center of Excellence for Robotics & Sensing Technologies, Faculty of Engineering and Technology, Multimedia University, Jalan Ayer Keroh Lama, 75450 Bukit Beruang, Melaka, MalaysiaFollow

Abstract

Understanding the interfacial heat transport mechanisms in Ti₃C₂T_x–copper nanocomposites is essential for developing advanced Thermal Interface Materials (TIM) for electronic and energy systems. This study provides atomistic insights into how MXene surface terminations (–O, –OH, –F), copper crystallographic orientations ((111), (100), (110)), and MXene layer thickness influence thermal conductivity and interfacial thermal resistance. O-terminated MXene exhibited the strongest interfacial adhesion (∼0.45 J/m²) and the highest thermal conductivity (∼68 W/m· K), while F-terminated MXene showed the weakest interfacial bonding and poorest heat transfer (∼45 W/m· K). Increasing the MXene thickness introduced additional phonon scattering, leading to a conductivity reduction of up to 12% compared with the monolayer case. Moreover, raising the temperature from 300 K to 700 K caused a non-linear conductivity decline due to enhanced Umklapp scattering. These findings establish critical structure–property relationships for tailoring MXene–metal interfaces in high-performance heat management applications. Non-Equilibrium Molecular Dynamics (NEMD) simulations were performed using the LAMMPS package. Ti₃C₂T_x–Cu interface models were constructed with various surface terminations and Cu orientations. Interatomic interactions were described using ReaxFF for MXene, EAM for copper, and Lennard–Jones plus Coulombic terms for interfacial coupling. This hybrid force-field scheme was selected to capture both the reactive chemistry of MXene surface groups and the metallic bonding in copper while retaining computational efficiency. A constant heat flux was imposed using the Müller–Plathe algorithm, and thermal conductivity was calculated from Fourier's law. Radial distribution functions, adhesion energies, and temperature profiles were analyzed to evaluate bonding characteristics and phonon transport. Structural stability and temperature dependence were further assessed under canonical (NVT) and isothermal–isobaric (NPT) ensembles.

First Page

1

Last Page

15

Recommended Citation

Aslfattahi, Navid; Kiai, Maryam Sadat; Kadirgama, K.; Samylingam, L.; Kok, Chee Kuang; Rosli, Mohd A.F.; and Lim, Thong Leng (2026) "Atomistic Insights into the Interfacial Properties and Thermal Transport of MXene–Copper Nanocomposites: A Molecular Dynamics Study," The Nexus of Sustainability and Energy Technology Journal: Vol. 2: Iss. 1, Article 1.
DOI: https://doi.org/10.63100/3080-1915.1010