123 citations · 287 across the 11 of their papers we have counts for
9 papers · 1 filter
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…
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…
Ideal Conductor Model: An analytical finite-size correction for non-equilibrium molecular dynamics simulations of ion transport through nanoporous membranes
Brian A Shoemaker, Tiago S Domingues, Amir Haji-Akbari
Modulating ion transport through nanoporous membranes is critical to many important chemical and biological separation processes. The corresponding transport timescales, however, a…
How to Quantify and Avoid Finite Size Effects in Computational Studies of Crystal Nucleation: The Case of Heterogeneous Ice Nucleation
Sarwar Hussain, Amir Haji-Akbari
Computational studies of crystal nucleation can be impacted by finite size effects, primarily due to unphysical interactions between crystalline nuclei and their periodic images. I…
Studying Rare Events using Forward-Flux Sampling: Recent Breakthroughs and Future Outlook
Sarwar Hussain, Amir Haji-Akbari
Rare events are processes that occur upon the emergence of unlikely fluctuations. Unlike what their name suggests, rare events are fairly ubiquitous in nature, as the occurrence of…