Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels

Yoshida, Hiroaki; Mizuno, Hideyuki; Kinjo, Tomoyuki; Washizu, Hitoshi; Barrat, Jean‐Louis

doi:10.1063/1.4879547

Cited by 62 publications

(67 citation statements)

References 49 publications

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“…Both these quantitative conclusions of our free energy model calculations, in the condensation approach, are in agreement with the reported experimental data indicating stability near the isoelectric point, driven by the release of counterions during the formation of the lamellar complex. This latter important contribution has been calculated in the most demanding critical contribution typical of the condensation theory, which is in agreement with the most demanding experiments on the confinement of condensed counterions, and also supported by very recent dynamical data from a simulation in planar geometry …”

Section: Discussion and Summarysupporting

confidence: 85%

Lamellar cationic lipid‐DNA complexes from lipids with a strong preference for planar geometry: A Minimal Electrostatic Model

Perico

Manning

2014

Biopolymers

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We formulate and analyze a minimal model, based on condensation theory, of the lamellar cationic lipid (CL)-DNA complex of alternately charged lipid bilayers and DNA monolayers in a salt solution. Each lipid bilayer, composed by a random mixture of cationic and neutral lipids, is assumed to be a rigid uniformly charged plane. Each DNA monolayer, located between two lipid bilayers, is formed by the same number of parallel DNAs with a uniform separation distance. For the electrostatic calculation, the model lipoplex is collapsed to a single plane with charge density equal to the net lipid and DNA charge. The free energy difference between the lamellar lipoplex and a reference state of the same number of free lipid bilayers and free DNAs, is calculated as a function of the fraction of CLs, of the ratio of the number of CL charges to the number of negative charges of the DNA phosphates, and of the total number of planes. At the isoelectric point the free energy difference is minimal. The complex formation, already favoured by the decrease of the electrostatic charging free energy, is driven further by the free energy gain due to the release of counterions from the DNAs and from the lipid bilayers, if strongly charged. This minimal model compares well with experiment for lipids having a strong preference for planar geometry and with major features of more detailed models of the lipoplex.

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Section: Discussion and Summarysupporting

confidence: 85%

Lamellar cationic lipid‐DNA complexes from lipids with a strong preference for planar geometry: A Minimal Electrostatic Model

Perico

Manning

2014

Biopolymers

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“…cluding electro-or thermo-osmosis flows 26,27 -, is that it is a force-free transport phenomenon. This can be demonstrated from the fact that the hydrodynamic velocity profile is flat far away from the surface, so that all forces acting on the surface -direct interactions and hydrodynamics -do vanish in the bulk.…”

Section: B Principles For An Nemd Diffusio-osmosismentioning

confidence: 99%

Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations

Yoshida

Marbach

Bocquet

2017

The Journal of Chemical Physics

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In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute and high concentration regimes. We then explore the diffusio-osmotic flow of a solute-solvent fluid adjacent to a solid surface, driven by a chemical potential gradient parallel to the surface. We propose a novel non-equilibrium MD (NEMD) methodology to simulate diffusio-osmosis, by imposing an external force on every particle, which properly mimics the chemical potential gradient on the solute in spite of the periodic boundary conditions. This NEMD method is validated theoretically on the basis of linear-response theory by matching the mobility with their Green-Kubo expressions. Finally, we apply the framework to more realistic systems, namely a water-ethanol mixture in contact with a silica or a graphene surface.

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“…Note that the large electric fields considered here are commonly used in MD studies to extract the induced fluxes from thermal noise [42,43,[49][50][51][52][53]; indeed, it has been shown that electrokinetic response coefficients obtained with such electric fields were consistent with equilibrium results obtained through the linear response theory, i.e., in the limit of vanishing forcing [50,54,55].…”

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confidence: 58%

Giant Thermoelectric Response of Nanofluidic Systems Driven by Water Excess Enthalpy

Joly

Mérabia

2019

Phys. Rev. Lett.

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Nanofluidic systems could in principle be used to produce electricity from waste heat, but current theoretical descriptions predict a rather poor performance as compared to thermoelectric solid materials. Here we investigate the thermoelectric response of NaCl and NaI solutions confined between charged walls, using molecular dynamics simulations. We compute a giant thermoelectric response, two orders of magnitude larger than the predictions of standard models. We show that water excess enthalpy -neglected in the standard picture -plays a dominant role in combination with the electroosmotic mobility of the liquid-solid interface. Accordingly, the thermoelectric response can be boosted using surfaces with large hydrodynamic slip. Overall, the heat harvesting performance of the model systems considered here is comparable to that of the best thermoelectric materials, and the fundamental insight provided by molecular dynamics suggests guidelines to further optimize the performance, opening the way to recycle waste heat using nanofluidic devices.

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Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels

Cited by 62 publications

References 49 publications

Lamellar cationic lipid‐DNA complexes from lipids with a strong preference for planar geometry: A Minimal Electrostatic Model

Lamellar cationic lipid‐DNA complexes from lipids with a strong preference for planar geometry: A Minimal Electrostatic Model

Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations

Giant Thermoelectric Response of Nanofluidic Systems Driven by Water Excess Enthalpy

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