A molecular dynamics study on mass transport characteristics in the vicinity of SiO2–water/IPA interfaces

Naruke, Yoichi; Kosaka, Shuichi; Nakano, T.; Kikugawa, Gota; Ohara, Taku

doi:10.1016/j.ijheatmasstransfer.2015.01.051

Cited by 15 publications

(12 citation statements)

References 29 publications

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“…The ratio of the trapping stiffness in ethanol to that in water is less than the value predicted by (Table S1), which can be attributed to the smaller τ and the larger dispersion force in ethanol. The trapping stiffness in IPA is comparable to that in ethanol where strong particle–solvent interactions with extended interfacial structures occur . The consistency between the experiments and the models of the particle trapping in the various solvents further validates the mechanism of the entropy-driven force in optothermophoretic tweezers.…”

Section: Resultssupporting

confidence: 61%

Optothermophoretic Manipulation of Colloidal Particles in Nonionic Liquids

et al. 2018

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The response of colloidal particles to a light-controlled external temperature field can be harnessed for opto-thermophoretic manipulation of the particles. The thermoelectric effect is regarded as the driving force for thermophoretic trapping of particles at the light-irradiated hot region, which is thus limited to ionic liquids. Herein, we achieve opto-thermophoretic manipulation of colloidal particles in various non-ionic liquids, including water, ethanol, isopropyl alcohol and 1-butanol, and establish the physical mechanism of the manipulation at the molecular level. We reveal that the non-ionic driving force originates from a layered structure of solvent molecules at the particle-solvent interface, which is supported by molecular dynamics simulations. Furthermore, the effects of hydrophilicity, solvent type, and ionic strength on the layered interfacial structures and thus the trapping stability of particles are investigated, providing molecular-level insight into thermophoresis and guidance on interfacial engineering for optothermal manipulation.

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Section: Resultssupporting

confidence: 61%

Optothermophoretic Manipulation of Colloidal Particles in Nonionic Liquids

et al. 2018

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“…MD simulations were performed using the GROMACS program package version 2018.1, − as reported in previous studies. − The TIP3P and INTERFACE force fields were used for the water molecules and the silica surface, respectively. For DGEBA, the GAFF force field was employed with RESP charges calculated at the HF/6-31G* level of theory using the Gaussian09 program package (see Figure S1 in the Supporting Information).…”

Section: Introductionmentioning

confidence: 99%

“…For DGEBA, the GAFF force field was employed with RESP charges calculated at the HF/6-31G* level of theory using the Gaussian09 program package (see Figure S1 in the Supporting Information). These force fields have been used for similar simulations in previous studies. − ,, In all dynamics simulations, the temperature was maintained using a v-rescale thermostat, the time steps were set to 2 fs, and the pressure was maintained at 1 atm during the NPT ensemble simulation using the Berendsen pressure bath . Long-range electrostatic interactions were treated using the particle mesh Ewald method with a cutoff of 12 Å and a grid spacing of 1.2 Å.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure

2021

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The presence of adsorbed water on hydrophilic solid surfaces should be taken into account, especially in humid environments. It significantly reduces the adhesive strength between the epoxy resin and the adherend surface. Here, the adhesion structure of interfacial water sandwiched between bisphenol A epoxy resin and a hydroxylated silica (001) surface is investigated with microsecond molecular dynamics simulations. Specifically, interfacial water layers with initial thicknesses of 7.5, 10, and 20 Å are modeled. The density curves of water and the diglycidyl ether of bisphenol A show that at room temperature, the surface of the silica with hydroxyl groups is completely covered with a thick layer of water. For water layers thinner than 10 Å, the density of epoxy resin on the silica surface increases when the system is heated and does not return to the original density when the system is cooled. Furthermore, calculation of the interaction energy revealed that the exclusion of water from the hydroxylated surface by epoxy resin during heating can contribute to the increase in the adhesive interaction between the epoxy resin and the silica surface with hydroxyl groups.Article pubs.acs.org/Langmuir

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“…Since these structures have dominant influences on the mass transport in the solid-liquid interface region, the transport shows anomalous features that differ from the features of ordinary diffusion following Fick's law. Diffusion coefficients in the direction parallel to the interface were measured by the authors using MD simulations of liquid water and IPA adjacent to a SiO 2 solid surface (Naruke, et al, 2015). For analyses of the molecular migration perpendicular to the interface, a specific consideration of the molecular scale mechanism for the transport is required.…”

Section: Introductionmentioning

confidence: 99%

Kinetic model for transport of liquid molecules in the solid-liquid interface region: a molecular dynamics view

Suzuki

Kikugawa

Nakano

et al. 2015

Mechanical Engineering Letters

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Liquid molecules form ordered structures in the vicinity of the solid-liquid interface. Mass transport in the ordered structure exhibits decidedly different characteristics from the ordinary diffusion property governed by Fick's law. In order to analyze mass transport at this nanoscopic scale, we have monitored the PMF (potential of mean force) obtained from the number density of liquid molecules, which corresponds to the free energy change with respect to the molecular migration. Using this PMF profile, the kinetic process model to describe the molecular mobility inside these ordered structures was developed in this study. In order to verify whether the suggested kinetic model works correctly, molecular dynamics (MD) simulations of the liquid-solid interface system were performed. In a simple system consisting of a LJ liquid and flat solid walls, which are modeled by the continuum media interacting with liquid molecules, molecular adsorption and desorption phenomena were observed. In each process in which molecules migrate to the neighboring adsorption layer, the height of the free energy barrier was calculated using the PMF distribution. It was found that the PMF has a dominant influence on the molecular transport perpendicular to the wall and that the developed kinetic model can accurately predict the molecular mobility over the free energy barrier due to the adsorption and desorption process.

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A molecular dynamics study on mass transport characteristics in the vicinity of SiO2–water/IPA interfaces

Cited by 15 publications

References 29 publications

Optothermophoretic Manipulation of Colloidal Particles in Nonionic Liquids

Optothermophoretic Manipulation of Colloidal Particles in Nonionic Liquids

Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure

Kinetic model for transport of liquid molecules in the solid-liquid interface region: a molecular dynamics view

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