Molecular dynamics simulation of nanofluidics

Chen, Xueye

doi:10.1515/revce-2016-0060

Cited by 11 publications

(4 citation statements)

References 84 publications

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“…We can expect that in the near future the nature of electrolyte transport in CNTs will be further clarified thanks to ongoing work in these areas, a major drive that will surely lead to more successful strategies for optimizing these industrially important nanofluidic devices. One can also hope that substantial progress will be made in the near future in reinforcing the links between all-atom molecular dynamics simulations (both classical and quantum) and the mesoscopic type theories used here.…”

Section: Further Developments In Nanofluidic Modelingmentioning

confidence: 89%

Ionic Conductance of Carbon Nanotubes: Confronting Literature Data with Nanofluidic Theory

et al. 2021

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The field of ion transport through carbon nanotubes (CNTs) is marked by a large variability of the ionic conductance values reported by different groups. There is also a large uncertainty concerning the relative contributions of channel and access resistances in the experimentally measured currents, both depending on experimental parameters (nanotube length and diameter). In this Perspective, we discuss the ionic conductance values reported so far in the case of individual CNTs and compare them with standard nanofluidic models considering both the access and channel resistances. With a view toward guiding experimentalists, we thus show in which conditions the access or the channel resistance can predominate in CNTs. We explain in particular that it is not justified to use phenomenological models neglecting the channel resistance in the case of micrometer long CNTs. This comparison reveals that most experimental conductance values can be explained in the framework of current nanofluidic models by considering experimental variations of slip length and surface charge density and that just a few extraordinarily high values cannot be accounted for even by using extreme parameter values. Finally, we discuss how to complete existing models and how to improve the statistical reliability of experimental data in the field.

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Section: Further Developments In Nanofluidic Modelingmentioning

confidence: 89%

Ionic Conductance of Carbon Nanotubes: Confronting Literature Data with Nanofluidic Theory

et al. 2021

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“…For understanding the mechanisms of this process, building intuitive qualitative models is a feasible strategy to investigate the transition regions inside the nanochannel, including two regions closing to two different sized entrances and a region between them. Researchers have so far made enormous progress in understanding ionic and molecular transport under confinement by various methods that can precisely model the sophisticated potential distribution in the channels with different shapes. , The structure-driven ion pumping system with enhanced efficiency is hopefully to be developed by combining theoretical research and experimental exploration asymmetric nanochannels. Besides conical and triangular shapes, other asymmetric structures, such as bullet shape, cigar shape, funnel shape, , etc.…”

Section: Asymmetric Structure-driven Artificial Ion Pumpsmentioning

confidence: 99%

“…Researchers have so far made enormous progress in understanding ionic and molecular transport under confinement by various methods that can precisely model the sophisticated potential distribution in the channels with different shapes. 40,41 The structure-driven ion pumping system with enhanced efficiency is hopefully to be developed by combining theoretical research and experimental exploration asymmetric nanochannels. Besides conical 42 and triangular shapes, other asymmetric structures, such as bullet shape, 43 cigar shape, funnel shape, 44,45 etc.…”

Section: Asymmetric Structure-driven Artificial Ion Pumpsmentioning

confidence: 99%

Bioinspired Artificial Ion Pumps

2022

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Ion pumps are important membrane-spanning transporters that pump ions against the electrochemical gradient across the cell membrane. In biological systems, ion pumping is essential to maintain intracellular osmotic pressure, to respond to external stimuli, and to regulate physiological activities by consuming adenosine triphosphate. In recent decades, artificial ion pumping systems with diverse geometric structures and functions have been developing rapidly with the progress of advanced materials and nanotechnology. In this Review, bioinspired artificial ion pumps, including four categories: asymmetric structure-driven ion pumps, pH gradient-driven ion pumps, light-driven ion pumps, and electron-driven ion pumps, are summarized. The working mechanisms, functions, and applications of those artificial ion pumping systems are discussed. Finally, a brief conclusion of underpinning challenges and outlook for future research are tentatively discussed.

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“…The present review focuses on molecular studies of shale gas recovery dynamics at the pore scale. To put these works into context, we first briefly introduce the fundamentals of shale gas and MD (for in-depth reviews of shale and shale gas, we recommend refs and ; for MD, we recommend refs , , and ). We then explain the motivation for adopting molecular simulations in shale gas research and outline what can be achieved through these simulations.…”

Section: Primer Of Shale Gas and MDmentioning

confidence: 99%

Review on Pore-Scale Physics of Shale Gas Recovery Dynamics: Insights from Molecular Dynamics Simulations

et al. 2022

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Reliable prediction of gas recovery from shale formations is essential for achieving the full potential of shale gas. A distinguishing feature of shales is that nanoscale pores dominate their porosity. Hence, confinement and fluid−wall interactions modulate shale gas storage, transport, and recovery, which are neglected in conventional gas recovery models. Because these nanoscale effects can be simulated using molecular dynamics (MD), related works have proliferated. Here, we review MD modeling of shale gas recovery at the pore scale. The design and simulation protocols of MD systems for studying gas recovery are surveyed first. Then, the gas recovery in three scenarios, i.e., recovery of single-component gas, recovery of multicomponent gas, and gas recovery involving multiphase flows, are reviewed. In particular, works exploring and elucidating new pore-scale phenomena and guiding and validating new pore-scale continuum models are highlighted. Finally, we recommend best practices in MD shale gas studies and suggest several research directions.

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Molecular dynamics simulation of nanofluidics

Cited by 11 publications

References 84 publications

Ionic Conductance of Carbon Nanotubes: Confronting Literature Data with Nanofluidic Theory

Ionic Conductance of Carbon Nanotubes: Confronting Literature Data with Nanofluidic Theory

Bioinspired Artificial Ion Pumps

Review on Pore-Scale Physics of Shale Gas Recovery Dynamics: Insights from Molecular Dynamics Simulations

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