Ideal Conductor Model: An analytical finite-size correction for non-equilibrium molecular dynamics simulations of ion transport through nanoporous membranes

Autor: Shoemaker, Brian A, Domingues, Tiago S, Haji-Akbari, Amir

Modulating ion transport through nanoporous membranes is critical to many important chemical and biological separation processes. The corresponding transport timescales, however, are often too long to capture accurately using conventional molecular d

Externí odkaz: http://arxiv.org/abs/2204.10405

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Publikováno v: Journal of Physical Chemistry B; 5/23/2024, Vol. 128 Issue 20, p4931-4942, 12p

Ideal Conductor Model: An Analytical Finite-Size Correction for Nonequilibrium Molecular Dynamics Simulations of Ion Transport through Nanoporous Membranes

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Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Stochastic Trajectories.

Autor: Domingues TS; Department of Chemical and Environmental Engineering, Yale University, New Haven, Connecticut 06520, United States., Coifman RR; Department of Mathematics, Yale University, New Haven, Connecticut 06520, United States., Haji-Akbari A; Department of Chemical and Environmental Engineering, Yale University, New Haven, Connecticut 06520, United States.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2023 Jun 15; Vol. 127 (23), pp. 5273-5287. Date of Electronic Publication: 2023 Jun 01.