Ion and Molecular Transport in Nanopores/Channels
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".
Deadline for manuscript submissions: 30 September 2026 | Viewed by 14
Special Issue Editor
Interests: graphene oxide membrane; mass confined transport; molecular dynamics simulation; desalination
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In confined nanopores and nanochannels, the behavior of fluids, ions, and molecules deviates profoundly from bulk phase descriptions. Key factors—including geometric confinement, surface charge, and boundary slip—govern the resulting transport properties. These phenomena are not only central to vital biological processes but are also foundational to the field of membrane separation. Computational approaches, ranging from atomistic molecular dynamics (MD) and ab initio simulations to Poisson–Nernst–Planck–Stokes (PNPS) theory and continuum-level finite element analysis (FEA), provide unparalleled spatial and temporal resolution to reveal the underlying mechanisms of molecular transport in these confined environments.
Therefore, this Special Issue aims to show the latest computational advances in understanding and predicting the transport of ions and molecules in nanoconfined channels. We are pleased to invite you to submit original research articles and comprehensive reviews that leverage theoretical modeling, advanced simulations, and high-performance computing to reveal the fundamental mechanism of ion/molecular transport in confined channels and guide the design of next-generation membranes.
In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:
- Water desalination;
- Gas separation;
- Next-generation membrane separation materials;
- The mechanism of ion/molecular transport in confined channels;
- Multiscale simulation calculation;
- Machine learning.
I look forward to receiving your contributions.
Dr. Haiqi Gao
Guest Editor
Manuscript Submission Information
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Keywords
- gas separation
- desalination
- ion separation
- COF
- nanoporous graphene
- first-principle calculation
- molecular dynamics simulation
- machine learning
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