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khaled almulafekh

@khaledalmulafekh

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I build computational models for energy materials and chemical process systems.

United Kingdom

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What I'm looking for

I'm looking to apply molecular simulation, machine learning, and chemical-process modelling to energy, advanced materials, and critical-infrastructure challenges, while continuing to develop research and technical communication skills.

I'm pursuing a PhD at the University of Edinburgh, developing hybrid physics-based and machine-learning frameworks to select polymer membrane materials for critical energy applications. My work combines molecular simulation, transfer learning, data interpretation, and visualization to uncover structure-property relationships.

I build molecular simulation workflows with LAMMPS, Python, MAPS, and Materials Studio, including trajectory parsing, feature engineering, polymer architecture construction, and amorphous-cell generation. My MSc dissertation at the University of Manchester used DPD simulation to study water-in-salt electrolytes for safer, lower-cost supercapacitors.

Earlier at Saudi Aramco, I monitored gas-processing operations, performed flow, mass, and energy balances, and supported process troubleshooting. I've also modelled dehydration, NGL fractionation, methanol derivatives, membrane systems, and blue-hydrogen integration using Aspen HYSYS, Aspen Plus, ChemCAD, MATLAB, and process optimization tools.

Experience

Work history, roles, and key accomplishments

Current

PhD – Engineering

Current

The University of Edinburgh

Developing hybrid computational frameworks integrating physics-based simulations with machine learning for polymer membrane material selection in energy applications.

LAMMPS Python Machine Learning Data Analysis Transfer Learning

Education

Degrees, certifications, and relevant coursework

The University of Edinburgh

Doctor of Philosophy, Engineering

Activities and societies: Developing hybrid computational frameworks, conducting literature reviews, performing molecular simulations with LAMMPS, and contributing to strategic research initiatives.

PhD in Engineering focusing on the integration of physics-based and data-driven modelling for polymer membrane material selection in energy applications.