NAVIS: A LAMMPS-Python framework for efficient computation of nanochannel velocity and thermal interfacial slip
Equilibrium molecular dynamics toolkit for velocity slip, thermal slip, Navier friction, and Kapitza resistance calculations.
Publications
Selected journal articles, tools, reviews, and conference papers.
Peer-reviewed articles, software papers, reviews, and conference papers in thermal transport, molecular simulation, polymer informatics, and AI for materials discovery.
ADEPT-PolyGraphMT: automated molecular simulation and multi-task multi-fidelity machine learning for polymer property generation and prediction
Digital Discovery.
Study of the molecular level mechanism of nanoscale alternating current electrohydrodynamic flow
International Communications in Heat and Mass Transfer.
A transfer learning framework integrating molecular dynamics and group contribution methods for predicting polymer specific heat capacity
Polymer Chemistry, 17, 1028-1051.
Dofulator: A tool for calculating degrees of freedom of atoms in molecules with geometry constraints
Computer Physics Communications, 320, 110003.
Tunable linear weight modulation via ion dynamics in electrolyte-gated synaptic transistors: Molecular dynamics and experimental insights into ion concentration effects
Advanced Functional Materials, 36(24), e17100.
Open Polymer Challenge post-competition report
Community benchmark report for multi-task polymer property prediction and polymer informatics model evaluation.
Quest2DataAgent: Automating End-to-End Scientific Data Collection
Proceedings of the 2025 Conference on Empirical Methods in Natural Language Processing: System Demonstrations, 500-514.
Computation and machine learning for materials: past, present, and future perspectives
MRS Bulletin, Springer, 1-13.
Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes
The Journal of Physical Chemistry C, 128(5), 2190-2204.
Effects of electrostatic interactions on Kapitza resistance in hexagonal boron nitride-water interfaces
Langmuir, 38, 8783-8793.
Nanoconfinement effects on the Kapitza resistance at water-CNT interfaces
Langmuir, 37(7), 2355-2361.
Kapitza resistance at water-graphene interfaces
The Journal of Chemical Physics, 152, 224703.
Prediction of Kapitza resistance at fluid-solid interfaces
The Journal of Chemical Physics, 151, 194502.
Investigations on convective heat transfer enhancement in circular tube radiator using Al2O3 and CuO nanofluids
Journal of Thermal Science and Engineering Applications, 10(5), 051012.
Experimental and numerical study on heat transfer enhancement of flat tube radiator using Al2O3 and CuO nanofluids
Heat and Mass Transfer, 53(12), 3545-3563.