462 citations · 1.6k across the 27 of their papers we have counts for
29 papers
Sensitivity of Nucleation Thermodynamics and Kinetics to the Treatment of Long-Range Interactions
Fernanda Sulantay Vargas, Kimia Sinaeian, Amir Haji-Akbari
Nucleation rates are exponentially sensitive to the thermodynamic driving force and can therefore depend strongly on the treatment of long-range intermolecular interactions. Here,…
Robustness of classical nucleation theory to chemical heterogeneity of crystal nucleating substrates
Fernanda Sulantay Vargas, Sarwar Hussain, Amir Haji-Akbari
Heterogeneous nucleation is a process wherein extrinsic impurities facilitate freezing by lowering nucleation barriers and constitutes the dominant mechanism for crystallization in…
Secondary finite-size effects and multi-barrier free energy landscapes in molecular simulations of hindered ion transport
Omar Khalifa, Brian A. Shoemaker, Amir Haji-Akbari
Ion transport through nanoscale channels and pores is pivotal to numerous natural processes and industrial applications. Experimental investigation of the kinetics and mechanisms o…
The Impact of Hydration Shell Inclusion and Chain Exclusion in the Efficacy of Reaction Coordinates for Homogeneous and Heterogeneous Ice Nucleation
Kimia Sinaeian, Amir Haji-Akbari
Ice nucleation plays a pivotal role in many natural and industrial processes, and molecular simulations play have proven vital in uncovering its kinetics and mechanisms. A fundamen…
Estimating position-dependent and anisotropic diffusivity tensors from molecular dynamics trajectories: Existing methods and future outlook
Tiago Domingues, Ronald Coifman, Amir Haji-Akbari
Confinement can substantially alter the physicochemical properties of materials by breaking translational isotropy and rendering all physical properties position-dependent. Molecul…
Robust estimation of position-dependent anisotropic diffusivity tensors from stochastic trajectories
Tiago S. Domingues, Ronald Coifman, Amir Haji-Akbari
Materials under confinement can possess properties that deviate considerably from their bulk counterparts. Indeed, confinement makes all physical properties position-dependent and…