The transport of neutral organic molecules through nanoscale pores is central to a wide range of processes, yet the molecular factors governing their mobility remain difficult to predict. Here, we use all-atom molecular dynamics simulations under a nonpolarizable force field to examine the diffusion of 1,4-dioxane, phenol, ethanol, and acetonitrile in anodic aluminum oxide nanopores with diameters of 4 and 8 nm. On the basis of the decay of molecule-wall potential energy and the molecular size, we establish a 1 nm boundary to separate surface-associated diffusion from pore-interior diffusion. Additionally, our simulation results show that surface diffusion is controlled by molecule-specific wall affinity and confinement-enhanced contact, whereas pore diffusion is governed by rotation–translation coupling. Molecules with higher polarity rotate faster, which reduces the persistent axial displacement and slows pore diffusion. The overall diffusivity emerges from the weighted contributions of the surface residence, interfacial mobility, and pore-interior dynamics. The results from this study provide mechanistic insights into neutral organic transport in nanofluidics and nanoporous membranes.
Selective ion transport through atomically thin membranes is central to next-generation desalination and nanofluidic technologies, yet how electric-field orientation couples with pore-size-dependent confinement to regulate the permeability-selectivity trade-off remains unresolved. Here, equilibrium and nonequilibrium m...
Interfacial tension (IFT) in nanoscale pores governs multiphase flow, capillary trapping, and hydrocarbon recovery in unconventional reservoirs, yet how pore size and pore-wall chemistry jointly control this behavior remains poorly understood. Because the organic (kerogen) surfaces lining these pores are chemically h...
Jahid Emon, Sheikh Mohd. Ta-Seen Afrid, B. Dindoruk et al.· Langmuir· 0 citations
Underground hydrogen storage in shale is governed by pore occupancy, interfacial interactions, and molecular diffusion. This study examines their combined effects on hydrogen retention and transport.
Molecular dynamics simulations were performed for five mineral slit-pore models and type I–III kerogen pores....
Yang Xu, Xin Zhang, Hao Wang et al.· Frontiers in Earth Science· 0 citations
Carbon nanotubes (CNTs) enable ultrafast water flow, but the underlying mechanism remains debated. Here, using Deep Potential molecular dynamics simulations with quantum mechanical accuracy, we revisit enhanced water transport in CNTs by analyzing interfacial friction and confined water properties. It is found that the...
Zhiwei Wang, Pan Shu, Jun-Jie Fang et al.· Journal of Physical Chemistr...· 0 citations
Understanding the coupled transport of water and ions under nanoscale confinement is essential for advancing nanofluidic applications. In this work, we employed molecular dynamics simulations to investigate the electrohydrodynamic transport behavior of aqueous NaCl solution within graphene nanochannels containing an in...
Zi Wang, Tao Zhang, Shuang Li et al.· Nanotechnology· 0 citations
Angstrom-confined water in porous scaffolds is sensitive to interfacial electrostatics, yet cross-material predictability is limited because pore geometry and surface chemistry change simultaneously. This work introduces Surface-Charge-Regulated Porous Water (SCR-PW) as a tunable functional microenvironment where frame...
Ying Teng, Zhao Liang, Peng-Fei Wang et al.· Small· 0 citations
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