Seyed Milad Hatamlee

Seyed Milad Hatamlee

Computational materials scientist | Molecular simulation, thermodynamics, and nanoscale transport. Research in molecular simulations, nanoconfined fluids, CO2 transport, and phase behavior.

Confined Phase Behavior of CO₂/Hydrocarbon Mixtures

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Overview

This project focuses on understanding phase behavior of CO₂ and hydrocarbon mixtures under nanoscale confinement using molecular simulation and thermodynamic modeling. Confinement significantly alters phase equilibrium compared to bulk systems, which has important implications for subsurface energy systems, carbon storage, and hydrocarbon recovery.

Motivation

Accurate prediction of phase behavior in nanoporous environments remains a major challenge in thermodynamics. Classical equations of state (EoS), developed for bulk systems, often fail to capture confinement-induced effects such as shifted critical properties, altered phase boundaries, and enhanced adsorption.

Approach

  • Monte Carlo simulations:
    • Grand Canonical Monte Carlo (GCMC)
    • Gibbs Ensemble Monte Carlo (GEMC)
  • Modeling of binary mixtures:
    • CO₂ / hydrocarbon systems
    • Phase equilibrium under confinement
  • Development of modified equations of state:
    • Extension of Peng–Robinson EoS
    • Incorporation of confinement effects through parameter adjustment

Research Focus

  • Investigating how confinement alters vapor–liquid equilibrium (VLE)
  • Studying shifts in phase boundaries and critical behavior
  • Evaluating the limitations of classical EoS under nanoscale conditions
  • Developing improved predictive models for confined systems

Simulation Snapshots

MC snapshot

Representative molecular configuration of a confined fluid system obtained from Monte Carlo simulations.

Hatamlee SM, Hoepfner M, Elmehlawy M, Lu M, Li Z, Li J. Monte Carlo Informed Modification of Peng-Robinson Equation of State for CO₂/Hydrocarbon Mixtures Confined in Nanopores. Accepted, Langmuir, 2026.