Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric–isothermal ensemble

Ori, Guido; Villemot, François; Viau, Lydie; Vioux, André; Coasne, Benoît

doi:10.1080/00268976.2014.902138

Cited by 76 publications

(127 citation statements)

References 70 publications

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“…This effect has been quantified for a water interacting with a variety of inorganic porous systems in the nanoscale range, nanoparticles and biomolecules, 20, 21 and experimentally shown for confined water or ionic liquids. 22,23,24 NMR relaxation times measurements have been widely used to study molecular dynamics of liquids imbibed in porous media. Brownstein and Tarr 25,26 have demonstrated that the longitudinal (T 1 ) and transversal (T 2 ) relaxation times characterize the pores since they are proportional to the surface to volume (S/V) ratio.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Surface Interaction of Water Confined in Hierarchical Porous Polymers Induced by Hydrogen Bonding

et al. 2016

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Hierarchical porous polymer systems are increasingly applied to catalysis, bioengineering, or separation technology because of the versatility provided by the connection of mesopores with percolating macroporous structures. Nuclear magnetic resonance (NMR) is a suitable technique for the study of such systems as it can detect signals stemming from the confined liquid and translate this information into pore size, molecular mobility, and liquid-surface interactions. We focus on the properties of water confined in macroporous polymers of ethylene glycol dimethacrylate and 2-hydroxyethyl methacrylate [poly(EGDMA-co-HEMA)] with different amounts of cross-linkers, in which a substantial variation of hydroxyl groups is achieved. As soft polymer scaffolds may swell upon saturation with determined liquids, the use of NMR is particularly important as it measures the system in its operational state. This study combines different NMR techniques to obtain information on surface interactions of water with hydrophilic polymer chains. A transition from a surface-induced relaxation in which relaxivity depends on the pore size to a regime where the organic pore surface strongly restricts water diffusion is observed. Surface affinities are defined through the molecular residence times near the network surface.

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Section: Introductionmentioning

confidence: 99%

Enhanced Surface Interaction of Water Confined in Hierarchical Porous Polymers Induced by Hydrogen Bonding

et al. 2016

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“…The input of such an approach is the representation of the templating surfactants using simplified potentials to describe the interactions involved in the system. Siperstein et al [63] Glassy Bulk SiO 2 obtained by first principles [23] or classical calculations [17] Cylindrical pore [58] Single surface [24,60] or slit pore [59] MCM-41 [35,39] Fig. 13.4 (color online) (top, left) Typical configuration of bulk silica as obtained from melt quenching technique using first principles [23] and classical calculations [17].…”

Section: Modeling Of Mesoporous Silica and Its Adsorption Propertiesmentioning

confidence: 98%

“…As a result, several procedures have been considered in order to build realistic silica surface and porous silica models [57]. For instance, starting from a bulk silica sample obtained through melt quenching by FPMD or classical MD simulation, a single surface [23] or cylindrical [58] and slit [59] pores made up of glassy silica can be obtained by carving out a specific part of the sample (see Fig. 13.4).…”

Section: Modeling Of Mesoporous Silica and Its Adsorption Propertiesmentioning

confidence: 99%

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Molecular Modeling of Glassy Surfaces

Ori

Massobrio

Bouzid

et al. 2015

Springer Series in Materials Science

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Progress in computational materials science has allowed the development of realistic models for a wide range of materials including both crystalline and glassy solids. In recent years, with the growing interest in nanoparticles and porous materials, more attention has been devoted to the design of realistic models of glassy surfaces and finely divided materials. The structural disorder in glassy surfaces, however, poses a major challenge which consists of describing such surfaces using computer simulations. In this paper, we show how atomic-scale simulations can be used to develop and investigate the properties of glassy surfaces. We illustrate how both first principles calculations and classical molecular mechanics can be used to follow the trajectory at finite temperature of these systems, and obtain statistical thermodynamic averages to compare against available experiments. Both glassy oxide (silica) and non-oxide (chalcogenide) surfaces are considered.

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“…The mass density profiles of benzene (q N ) were determined assuming that the centers of molecules were located on a center of benzene ring. In the case of orientation we have calculated the structural (order) parameter (the value of squared cosine of the angle) using the following relationship (Ori et al 2014;Striolo et al 2005):…”

Section: Simulations Detailsmentioning

confidence: 99%

The influence of geometric heterogeneity of closed carbon nanotube bundles on benzene adsorption from the gaseous phase-Monte Carlo simulations

et al. 2015

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Benzene adsorption from the gaseous phase at 298 K and the thermodynamics of this process using Monte Carlo methods is studied. A series of closed single-walled carbon nanotube (SWCNT) bundles (triangular packing arrangement) with various distance between nanotubes is investigated. Isolated closed nanotube is treated as the reference system. Benzene is considered as a model compound to represent aromatics. Simulation results show the significant effect of the geometric heterogeneity on benzene adsorption as well as the enthalpy and entropy at low surface coverages. For insignificantly separated nanotubes and at low benzene uptakes, the entropy of the adsorbed phase is close to the entropy of solid benzene. Therefore, C 6 H 6 molecules strongly interacting with walls are ordered in quasi-solid structures. At higher surface coverages, the ordering and packing of benzene molecules is liquid-like. The geometry of bundles (mutual position of SWCNTs) significantly influences the position and orientation of adsorbed molecules against the wall.

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Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric–isothermal ensemble

Cited by 76 publications

References 70 publications

Enhanced Surface Interaction of Water Confined in Hierarchical Porous Polymers Induced by Hydrogen Bonding

Enhanced Surface Interaction of Water Confined in Hierarchical Porous Polymers Induced by Hydrogen Bonding

Molecular Modeling of Glassy Surfaces

The influence of geometric heterogeneity of closed carbon nanotube bundles on benzene adsorption from the gaseous phase-Monte Carlo simulations

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