Education
Ph. D. Thermal Engineering, IIT Bombay, 2025
M.E. Thermal Science and Engineering, IIT Bhubaneswar, 2019
B.E. Mechanical Engineering, University of Mumbai, 2016
Skills
• Molecular Simulation Tools: Density Functional Theory, Lattice Dynamics, Molecular Dynamics.
• Molecular Simulation Packages: Quantum ESPRESSO, VASP, ALD (in-house code), ShengBTE, Phonopy, Phono3py,
TDEP.
• Flow Simulation Packages: ANSYS FLUENT, OpenFOAM, NS-Solver (in-house code).
• Programming Languages: Fortran, C/C++, Python, MATLAB, Shell.
• Miscellaneous: ASE, VESTA, Inkscape, SOLIDWORKS, MS-Office
Experience
1. IIT Bombay – Research Associate in Mechanical Engineering – From 13/1/2025 to
30/6/2025.
2. COEP Technological University, Pune – Assistant Professor in Mechanical Engineering –
From 1/7/2025 to Till date.
International and National Journal
1. Amey G. Gokhale, Dhvaneel Visaria, and Ankit Jain. “Cross-plane thermal transport in
MoS2.” Physical Review B 104.11 (2021): 115403.
2. Shadab Alam, Amey G. Gokhale and Ankit Jain. “Revisiting thermal transport in single-
layer graphene: On the appli- cability of thermal snapshot interatomic force constant
extraction methodology for layered materials.” J. Appl. Phys. 7 June 2023; 133 (21):
215102.
3. Amey G. Gokhale and Ankit Jain, 2023. “Cross-plane thermal transport in layered
materials.” Applied Physics Letters 123.23 (2023).
4. Amey G. Gokhale and Ankit Jain. “Non-uniform Brillouin zone sampling for thermal
transport in layered materials.” The Journal of Chemical Physics 162.18 (2025).
5. Ankit Jain, Yagyank Srivastava, Amey G. Gokhale, Nidheesh Virakante, and Hardik L.
Kagdada, 2025. “Higher-order thermal transport theory for phonon thermal transport in
semiconductors using lattice dynamics calculations and the Boltzmann transport
equation.”(Submitted to Journal of the Indian Institute of Science).
International and National Conferences
1. Amey G. Gokhale and Ankit Jain, “Cross-plane thermal transport in layered materials.”
MRM2023/IUMRS-ICA2023, December 11-16, 2023, Kyoto, Japan.
2. Amey G. Gokhale and Ankit Jain, “Non-uniform Brillouin zone sampling for thermal
transport in layered materials.”, European Materials Research Society 2024 Spring
Meeting, May 27-31, 2024, Strasbourg, France.
Research Activity
Thermal Transport in Layered Materials
– Cross-plane Thermal Transport in MoS2.
‣ Investigated the cross-plane thermal transport in MoS2 using density
functional theory by solving the Boltzmann Transport Equation (BTE).
– Failure of Boltzmann Transport Equation in predicting the thermal conductivity of
single-layer graphene
‣ Led an investigation into the BTE-based thermal conductivity prediction of
graphene using lattice dynamics and molecular dynamics-based approaches.
– Cross-plane Thermal Transport in Layered Materials.
‣ Studied cross-plane thermal transport in layered materials by accounting for
higher-order phonon scattering, phonon renormalization, and multichannel
thermal transport.
– Non-uniform Brillouin zone sampling for thermal transport in layered
materials.
‣ Developed and implemented a non-uniform Brillouin zone sampling
architecture to accelerate thermal trans- port calculations in layered materials.
• Development of Compressible Axisymmetric Transonic flow Solver in primitive
variable formulation using Finite Difference Methodology.
– Developed an axisymmetric parallel compressible Navier-Stokes solver in
FORTRAN, utilizing a high-accuracy and high-performance computing scheme.
Significant Contribution to Teaching/Academic Education Environment/Institutional Corporate Life
Department placement coordinator IIT Bhubaneswar, (2018-2019)
