Research
Research Overview
My research focuses on molecular simulations of fluid transport and phase behavior in nanoconfined systems, with applications in energy systems, carbon storage, and advanced materials. I combine molecular dynamics, Monte Carlo methods, and thermodynamic modeling to study transport, adsorption, and equilibrium behavior at the nanoscale.
Research Areas
Water and CO₂ Transport in Nanochannels
Molecular dynamics simulations of nanoscale flow in silica nanochannels with varying surface chemistries. This work investigates deviations from classical continuum behavior and the role of interfacial interactions.
Confined Phase Behavior of CO₂/Hydrocarbon Mixtures
Monte Carlo simulations and thermodynamic modeling of phase equilibrium under nanoscale confinement, including development of modified equations of state.
Adsorption and Transport in Zeolite 13X
Molecular simulation of CO₂ and water behavior in nanoporous materials, focusing on adsorption mechanisms and confined transport phenomena.
Graphene Polymorphs: Thermal and Mechanical Behavior
Thermal conductivity and the mechanical properties of graphene polymorphs and compounds: from C3N to graphdiyne lattices.
MXene Structures: Thermal and Mechanical Behavior
Probing the mechanical behaviors of titanium nitride and carbide MXenes employing molecular dynamics simulation.
2D Black Phosphorene: Thermal and Mechanical Behavior
Tuning shear mechanical properties and tensile strength anisotropy of monolayer black phosphorene using molecular dynamics simulations
2D Heterostructures
Lattice-dynamics-based descriptors for the Interfacial Thermal Conductance (ITC) across 2D carbon-based nanostructures
