Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations

Vučemilović‐Alagić, Nataša; Banhatti, Radha D.; Stepić, Robert; Wick, Christian R.; Berger, Daniel; Gaimann, Mario; Baer, Andreas; Harting, Jens; Smith, David M.; Smith, Ana‐Sunčana

doi:10.1016/j.dib.2019.104794

Cited by 3 publications

(3 citation statements)

References 19 publications

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“…For the fullerenes, C60 and C70, the atoms of the aromatic carbon of the OPLS-AA force field are used together with a structure from NMR data [56,57], as has been proposed by Monticelli [58]. The pore wall consists of bulk alumina (Al 2 O 3 ) with one hydroxylated surface and one non-hydroxylated, aluminium terminated surface, whose force field is taken from previous works [59,60].…”

Section: Simulation Methodsmentioning

confidence: 99%

Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

Baer

Malgaretti

Kaspereit

et al. 2022

Journal of Molecular Liquids

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Section: Simulation Methodsmentioning

confidence: 99%

Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

Baer

Malgaretti

Kaspereit

et al. 2022

Journal of Molecular Liquids

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“…The schemes for [C 2 Mim] + and [NTf 2 ] − are taken with permission. [ 111 ] Copyright 2021, Elsevier. b) Number density profile of [C 2 Mim] + (red line) and [NTf 2 ] − (blue line) perpendicular to the alumina interface demonstrating strong layering in a 6 nm thick region.…”

Section: Interaction Of Neat Ils With Nanoporesmentioning

confidence: 99%

“…While [NTf 2 ] − anion near the support is usually in cis configuration, the alkyl chain of cation changes form parallel [C 2 Mim] + to perpendicular [C 6 Mim] + to the interface. The schemes for [C 2 Mim] + and [NTf 2 ]− are taken with permission [111]. Copyright 2021, Elsevier.…”

mentioning

confidence: 99%

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena

Marion

Vučemilović‐Alagić

Špadina

et al. 2021

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Solid state nanopores are single‐molecular devices governed by nanoscale physics with a broad potential for technological applications. However, the control of translocation speed in these systems is still limited. Ionic liquids are molten salts which are commonly used as alternate solvents enabling the regulation of the chemical and physical interactions on solid–liquid interfaces. While their combination can be challenging to the understanding of nanoscopic processes, there has been limited attempts on bringing these two together. While summarizing the state of the art and open questions in these fields, several major advances are presented with a perspective on the next steps in the investigations of ionic‐liquid filled nanopores, both from a theoretical and experimental standpoint. By analogy to aqueous solutions, it is argued that ionic liquids and nanopores can be combined to provide new nanofluidic functionalities, as well as to help resolve some of the pertinent problems in understanding transport phenomena in confined ionic liquids and providing better control of the speed of translocating analytes.

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Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces

Vučemilović‐Alagić

Banhatti

Stepić

et al. 2019

Journal of Colloid and Interface Science

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HypothesisA prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to extract from experiments. Such a protocol needs to be constructed by benchmarking molecular dynamics simulations against available experiments. SimulationsWe perform an in-depth study of [C 2 Mim] + [NTf 2 ]in bulk, at the vacuum and at hydroxylated alumina surface. Using the charge methods CHelpG, RESP-HF and RESP-B3LYP with charge scaling factors 1.0, 0.9 and 0.85, we search for an optimum non-polarizable force field by benchmarking against self-diffusion coefficients, surface tension, X-ray reflectivity data, and structural data. FindingsBenchmarking, which relies on establishing the significance of an appropriate size of the model systems and the length of the simulations, yields RESP-HF/0.9 as the best suited force field for this IL overall. A complete and accurate characterisation of the spatially-dependent internal configurational space and orientation of IL molecules relative to the solid and vacuum interfaces is obtained. Furthermore, the density and mobility of IL ions in the plane parallel and normal to the interfaces is evaluated and the correlation between the stratification and dynamics in the interfacial layers is detectable deep into the films.

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Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations

Cited by 3 publications

References 19 publications

Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena

Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces

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