Chemical Engineering · Molecular Science

Dr. Saman
Naseri Boroujeni

Marie Skłodowska-Curie Postdoctoral Fellow

Imperial College London · Dept. of Chemical Engineering

Bridging molecular thermodynamics, cheninformatics, and machine learning to understand complex molecular systems — from electrolyte solutions to drug design.

9+
Publications
130+
Citations
MSCA
Fellow
ICL
Imperial College London
Dr. Saman Naseri Boroujeni

Imperial College London
Dept. of Chemical Engineering
South Kensington · London SW7 2AZ

Bridging theory,
simulation, and data

I am a Marie Skłodowska-Curie Postdoctoral Fellow at Imperial College London's Department of Chemical Engineering, where I work at the intersection of molecular modelling, thermodynamics, and data-driven methods. My research develops physically grounded computational frameworks that predict the properties of complex molecular systems and ionic liquids with both accuracy and interpretability.

My doctoral work at the Technical University of Denmark, within the Center for Energy Resources Engineering, focused on the thermodynamics and transport properties of electrolyte solutions — developing new equations of state, conductivity models, and ion-pairing theories grounded in statistical mechanics. This work yielded the Binding Debye–Hückel (BiDH) theory, which has since prompted active scientific debate and published exchanges.

More recently, my research has expanded into cheminformatics, graph neural networks, and molecular design, exploring how modern machine learning architectures can be integrated with classical thermodynamic constraints to accelerate molecular and materials discovery.

Fields of Expertise

Molecular Modelling Thermodynamics Electrolyte Solutions Cheminformatics Machine Learning Graph Neural Networks Molecular Design Flow Assurance Equations of State Python · C++
Recent

Publications

2024
Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions
J. Physical Chemistry B, 128(2), 536–550
2024
Theoretical and practical investigation of ion–ion association in electrolyte solutions
The Journal of Chemical Physics, Apr 2024
2023
Binding Debye–Hückel theory for associative electrolyte solutions
The Journal of Chemical Physics, 159, 154503
All publications →
Themes

Research

Theme · 01
Molecular Thermodynamics for Pharmaceutical Compounds
Predicting the physical and chemical behaviour of active pharmaceutical ingredients using advanced thermodynamic models — SAFT-γ Mie and COSMO-SAC frameworks for solubility, phase diagrams, and partition coefficients.
Theme · 02
Ionic Liquid Forms of Active Pharmaceutical Ingredients
Thermodynamic models tailored to API-ILs, computer-aided design to identify optimal ionic-liquid candidates, and the open-source platform openAPI-ILDesign for the community.
Theme · 03
Machine Learning for Property Prediction
Graph neural networks, neural networks, and evidential deep learning to predict molecular and salt properties — including a GNN that predicts COSMO-derived molecular descriptors directly from structure.
Theme · 04
Electrolyte Solutions Thermodynamics
Next-generation equations of state — Binding DH, Binding eSAFT-VR Mie — alongside novel models for electrical conductivity and ion pairing, advancing how we understand ions in solution.
All research themes →
Latest

News & Updates

2025
Present
Marie Skłodowska-Curie Postdoctoral Fellowship awarded. Starting fellowship at Imperial College London, Department of Chemical Engineering.
Jan 2024
New paper published: Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions in J. Physical Chemistry B.
Feb 2024
Joined Imperial College London as Postdoctoral Research Associate in the Department of Chemical Engineering.
Aug 2024
Published response to scientific commentary on the Binding Debye–Hückel theory in J. Chemical Physics.