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Item type:Publication, Access status: with files , Electrosorption-induced deformation of nanoporous carbons: solvation pressure from molecular dynamics and continuum theory(American Chemical Society (ACS), 2025-04-07); ; ; Nanoporous carbons play an important role in different electrochemical applications, such as being utilized as electrodes in supercapacitors. Application of electric potential to a porous electrode in electrolyte solution stimulates the adsorption or desorption of ions on the electrode surface. Electrosorption causes the appearance of solvation pressure in the pores and results in electrode deformation. In this work, using molecular dynamics simulations and the continuum theory based on the modified Poisson–Boltzmann equation, we studied the structure of the electrical double layer in slit graphitic micropores filled with a NaCl aqueous solution and solvation pressure in these pores. We focused on the behavior of the solvation pressure as a function of the pore width and surface charge density. Within molecular dynamics simulations, two different water models were used: an explicit model based on SPC/E water molecules and an implicit model, i.e., a structureless background with fixed dielectric permittivity. The latter allows us to relate molecular dynamics simulations to continuum theory. Simulations with explicit water show a qualitatively different behavior of the solvation pressure in the 1 and 2 nm pores as a function of the surface charge density. We demonstrated that the value of the solvation pressure is defined by a delicate balance between van der Waals and electrostatic contributions. We demonstrated that the theory predicts the dependence of the solvation pressure on the pore width, which matches the results of simulations using the implicit water model. Finally, we adapted the continuum theory developed for adsorption-induced deformation to estimate the deformation of a carbon electrode due to electrosorption. Our results can be used in the further development of nanoporous actuators working based on electrosorption-induced deformation.Publicationtype: Journal Article12 13 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Workshop GRK 2462 "Processes in Natural and Technical Particle-Fluid-Systems" (PintPFS) : 26th & 27th of September 2022, Hamburg, Germany : conference proceedings(2022-09-26); ; ; ; In the framework of Research Training Group GRK 2462 “Processes in Natural and Technical Particle-Fluid-Systems” (PintPFS), funded by the German Research Foundation (DFG), researchers from the fields of civil engineering, mechanical engineering, process engineering, and materials sciences investigate natural and technical Particle-Fluid-Systems (PFS) in an interdisciplinary approach. As PFS are ubiquitous in everyday life and relevant for many processes in industry, pharmacy, and food production, they represent a fascinating field of research with potential for promising and useful discoveries in many aspects.Publicationtype: Conference Proceedings409 2186 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , Adsorption from binary liquid solutions into mesoporous silica: a capacitance isotherm on 5CB nematogen/cyclohexane mixtures(2021); ; We present a capacitance method to measure the adsorption of rod-like nematogens (4-cyano- (Formula presented.) -pentylbiphenyl, 5CB) from a binary liquid 5CB/cyclohexane solution into a monolithic mesoporous silica membrane traversed by tubular pores with radii of 5.4 nm at room temperature. The resulting adsorption isotherm is reminiscent of classical type II isotherms of gas adsorption in mesoporous media. Its analysis by a model for adsorption from binary solutions, as inspired by the Brunauer–Emmett–Teller (BET) approach for gas adsorption on solid surfaces, indicates that the first adsorbed monolayer consists of flat-lying (homogeneously anchored) 5CB molecules at the pore walls. An underestimation of the adsorbed 5CB amount by the adsorption model compared to the measured isotherm for high 5CB concentrations hint towards a capillary filling transition in the mesopores similar to capillary condensation, i.e. film-growth at the pore walls is replaced by filling of the pore centres by the liquid crystal. The experimental method and thermodynamic analysis presented here can easily be adapted to other binary liquid solutions and thus allows a controlled filling of mesoporous materials with non-volatile molecular systems.Publicationtype: Journal Article56 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Elastocapillarity in nanopores: sorption strain from the actions of surface tension and surface stressAdsorption-induced deformation of porous materials is the generation of strains in a solid due to its interaction with adsorbing fluids. The theoretical description of adsorption-induced deformation often relies on the so-called solvation pressure, the normal component of a pressure tensor in the liquid adsorbed in the pore. Recent measurements of adsorption-induced strains in two dimensions require a description that allows for the deformation to be anisotropic. Here, we present such a description. We refrain from using the solvation pressure concept and instead base the discussion on a phenomenological description of coupled mechanics and adsorption that has well-established links to continuum mechanics. We find that our approach captures all relevant features of anisotropic sorption strain; the approach thus provides a useful alternative to the solvation pressure concept. We derive analytical expressions for the stress-strain relations in a model porous material with an array of parallel channel-like pores of high aspect ratio (length/width). These relations include separate terms from the liquid pressure, from the surface stress at the liquid-solid interface, and from a spreading tension at the solid-liquid-vapor triple line. Surface stress and liquid pressure contribute to the strains along and normal to the pore axis in a qualitatively different manner. The underlying discussion of capillary forces sheds light on the variation of the surface stress during adsorption and capillary condensation.Publicationtype: Journal ArticleScopus© Citations 24 272 322 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Adsorption-induced deformation of nanoporous materials : a reviewWhen a solid surface accommodates guest molecules, they induce noticeable stresses to the surface and cause its strain. Nanoporous materials have high surface area and, therefore, are very sensitive to this effect called adsorption-induced deformation. In recent years, there has been significant progress in both experimental and theoretical studies of this phenomenon, driven by the development of new materials as well as advanced experimental and modeling techniques. Also, adsorptioninduced deformation has been found to manifest in numerous natural and engineering processes, e.g., drying of concrete, water-actuated movement of non-living plant tissues, change of permeation of zeolite membranes, swelling of coal and shale, etc. In this review, we summarize the most recent experimental and theoretical findings on adsorption-induced deformation and present the state-of-the-art picture of thermodynamic and mechanical aspects of this phenomenon. We also reflect on the existing challenges related both to the fundamental understanding of this phenomenon and to selected applications, e.g., in sensing and actuation, and in natural gas recovery and geological CO2 sequestration.Publicationtype: Journal ArticleScopus© Citations 194 449 1088 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , Elastic Response of Mesoporous Silicon to Capillary Pressures in the Pores(American Institute of Physics (AIP), 2015-06-29); ; ; ; We study water adsorption-induced deformation of a monolithic, mesoporous silicon membrane traversed by independent channels of ∼8 nm diameter. We focus on the elastic constant associated with the Laplace pressure-induced deformation of the membrane upon capillary condensation, i.e. the pore-load modulus. We perform finite-element method (FEM) simulations of the adsorption-induced deformation of hexagonal and square lattices of cylindrical pores representing the membrane. We find that the pore-load modulus weakly depends on the geometrical arrangement of pores, and can be expressed as a function of porosity. We propose an analytical model which relates the pore-load modulus to the porosity and to the elastic properties of bulk silicon (Young's modulus and Poisson's ratio), and provides an excellent agreement with FEM results. We find good agreement between our experimental data and the predictions of the analytical model, with the Young's modulus of the pore walls slightly lower than the bulk value. This model is applicable to a large class of materials with morphologies similar to mesoporous silicon. Moreover, our findings suggest that liquid condensation experiments allow one to elegantly access the elastic constants of a mesoporous medium.Publicationtype: Journal Article80