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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.

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Confined Phase Behavior of CO₂/Hydrocarbon Mixtures

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.

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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.

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Adsorption and Transport in Zeolite 13X

Molecular simulation of CO₂ and water behavior in nanoporous materials, focusing on adsorption mechanisms and confined transport phenomena.

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Previous Projects

My previous project's main focus is on two-dimensional (2D) materials and the investigation of their properties. I mainly work on the thermal and mechanical properties, kapitza resistance in 2D heterostructures, finding the mechanism and correlations between properties, and tunning the properties according to users' needs utilizing computational methods (mainly Molecular Dynamics and Density Functional Theory).

Graphene Polymorphs

Thermal conductivity and the mechanical properties of graphene polymorphs and compounds: from C3N to graphdiyne lattices. 

2D Black Phosphorene

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

MXene Structures

Probing the mechanical behaviors of titanium nitride and carbide MXenes employing  molecular dynamics simulation

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