Estimating position-dependent and anisotropic diffusivity tensors from molecular dynamics trajectories: Existing methods and future outlook

TS Domingues, R Coifman… - Journal of Chemical …, 2024 - ACS Publications
Confinement can substantially alter the physicochemical properties of materials by breaking
translational isotropy and rendering all physical properties position-dependent. Molecular …

Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories

TS Domingues, RR Coifman… - The Journal of Physical …, 2023 - ACS Publications
Confinement breaks translational and rotational symmetry in materials and makes all
physical properties functions of position. Such spatial variations are key to modulating …

On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces

K Polley, KR Wilson, DT Limmer - The Journal of Physical …, 2024 - ACS Publications
We propose a framework for describing the dynamics associated with the adsorption of
small molecules to liquid–vapor interfaces using an intermediate resolution between …

Dimensional confinement and superdiffusive rotational motion of uniaxial colloids in the presence of cylindrical obstacles

VA Varma, SB Babu - The Journal of Chemical Physics, 2025 - pubs.aip.org
In biological systems such as cells, the macromolecules, which are anisotropic particles,
diffuse in a crowded medium. In the present work, we have studied the diffusion of …

Computational approaches for structural analysis of wood specimens

T Chakkour - Reviews on Advanced Materials Science, 2024 - degruyter.com
The structure tensor (ST), also named a second-moment matrix, is a popular tool in image
processing. Usually, its purpose is to evaluate orientation and to conduct local structural …