Related papers: Modeling the selective partitioning of cations int…
A field theoretic variational approach is introduced to study ion penetration into water-filled cylindrical nanopores in equilibrium with a bulk reservoir. It is shown that (i) an ion located in a neutral pore undergoes two opposing…
There has been tremendous experimental progress in the last decade in identifying the structure and function of biological pores (ion channels) and fabricating synthetic pores. Despite this progress, many questions still remain about the…
The ionic selectivity of nanopores is crucial for the energy conversion based on nanoporous membranes. It can be significantly affected by various parameters of nanopores and the applied fields driving ions through porous membranes. Here,…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Fundamental understanding of ionic transport at the nanoscale is essential for developing biosensors based on nanopore technology and new generation high-performance nanofiltration membranes for separation and purification applications. We…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
Porous graphene has high mechanical strength and atomic layer thickness, which make it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solution are a kind of strong…
Ion transport within confined environments, like nanopores and nanotubes, is pivotal for advancing a range of applications, including biosensors, seawater desalination, and energy storage devices. Existing research does not sufficiently…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Nanoporous supercapacitors play an important role in modern energy storage systems, and their modeling is essential to predict and optimize the charging behaviour. Two classes of models have been developed that consist of finite and…
Ion transport in highly-confined space is important to various applications, such as biosensing and seawater desalination with nanopores. All-atom molecular dynamics simulations are conducted to investigate the transport of Na$^+$ and…
Short nanopores have various applications in biosensing, desalination, and energy conversion. Here, the modulation of charged exterior surfaces on ionic transport is investigated through simulations with sub-200 nm long nanopores under…
Interfacial interactions significantly alter the fundamental properties of water confined in mesoporous structures, with crucial implications for geological, physicochemical, and biological processes. Herein, we focused on the effect of…
Short nanopores find extensive applications capitalizing on their high throughput and detection resolution. Ionic behaviors through long nanopores are mainly determined by charged inner-pore walls. When pore lengths decrease to sub-200 nm,…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
Having smaller energy density than batteries, supercapacitors have exceptional power density and cyclability. Their energy density can be increased using ionic liquids and electrodes with sub-nanometer pores, but this tends to reduce their…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…