The research in the Computational Soft Matter Group revolves around using the tools rooted in thermodynamics and statistical physics to understand phase transitions in nature. We apply these techniques to a wide range of systems, including ice formation in the atmosphere, hydrate nucleation, protein aggregation and colloidal crystallization. Here are some active projects that we are pursuing at the moment.
Research Areas
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Crystallization & Ice Nucleation
Crystallization including ice nucleation phenomena in homogenous and heterogeneous systems using advanced sampling methods.
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Desalination Nanotechnology
Membrane nanotechnology for water desalination in synthetic and biological membrane systems using forward flux sampling.
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Protein Dynamics & Aggregation
Thermodynamics and kinetics of protein aggregation and folding mechanisms using enhanced sampling methods.
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Fluids Under Confinement
Methods for robust estimation of anisotropic transport properties of confined fluids.
Recent Publications
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41. The impact of hydration shell inclusion and chain exclusion in the efficacy of reaction coordinates for homogeneous and heterogeneous ice nucleation.
Sinaeian K., Haji-Akbari A. J. Chem. Phys. 162, 164102 (2025)
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40. A highly selective and energy efficient approach to boron removal overcomes the Achilles heel of seawater desalination
W. Pan, D. Roy, B. Uralcan, S. K. Patel, A. Iddya, E. Ahn, A. Haji-Akbari, J. Kamcev & M. Elimelech. Nature Water (2025) 3, p. 99–109
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39. Designing membranes with specific binding sites for selective ion separations
C. Violet, A. Ball, M. Heiranian, L. F. Villalobos, J. Zhang, B. Uralcan, H. Kulik, A. Haji-Akbari & M. Elimelech.
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38. Nanocrystal Assemblies: Current Advances and Open Problems
Bassani C.L., van Anders G., Banin U., Baranov D., Chen Q., Dijkstra M., Dimitriyev M.S., Efrati E., Faraudo J., Gang O., Gaston N., Golestanian R., G
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37. Estimating Position-Dependent and Anisotropic Diffusivity Tensors from MD Trajectories: Existing Methods and Future Outlook
Domingues T. S., Coifman R., Haji-Akbari, A. J. Chem. Theory Comput. (2024) 20, 11, 4427–4455.
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36. Effect of Pressure on the Conformational Landscape of Human γD-Crystallin
Kacirani A., Uralcan B., Domingues T. D., Haji-Akbari A. J. Phys. Chem. B (2024) 128, 20, 4931–4942.
