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 Themes
-
Crystallization & Ice Nucleation
Crystallization including ice nucleation phenomena in homogenous and heterogeneous systems using advanced sampling methods.
-
Desalination Nanotechnology
Membrane nanotechnology for water desalination in synthetic and biological membrane systems using forward flux sampling.
-
Protein Dynamics & Aggregation
Thermodynamics and kinetics of protein aggregation and folding mechanisms using enhanced sampling methods.
-
Fluids Under Confinement
Methods for robust estimation of anisotropic transport properties of confined fluids.
Recent Publications
-
43. Computational Investigations of Ion Selectivity in Capacitive Deionization from Electronic to Device Scales
Dogan A. H., Korkut A. S., Haji-Akbari A., Uralcan B. The Journal of Physical Chemistry Letters 0, 16
-
42. Secondary Finite-Size Effects and Multibarrier Free Energy Landscapes in Molecular Simulations of Hindered Ion Transport
Khalifa O., Shoemaker B., Haji-Akbari, A. J. Phys. Chem. B (2025)
-
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)
-
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
-
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.
-
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
