Molecular dynamics simulation of the aggregation phenomenon in the late stages of silica materials preparation

Gholizadeh, Reza; Wang, Yujun

doi:10.1016/j.ces.2018.03.045

Cited by 104 publications

(33 citation statements)

References 56 publications

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“…In order to build the desirable model of polyamide which can match with the experimental findings, the model (C 162 Supplementary Tables 1 and 2). During the construction, the Boltzmann distribution, cumulative probability, and degrees of freedom was used to evaluate the accuracy of sampling 48 . Then the Forcite tool was used to preoptimize the geometry with Dreiding force field method 49 .…”

Section: Methodsmentioning

confidence: 99%

Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery

et al. 2020

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A membrane with both high ion conductivity and selectivity is critical to high power density and low-cost flow batteries, which are of great importance for the wide application of renewable energies. The trade-off between ion selectivity and conductivity is a bottleneck of ion conductive membranes. In this paper, a thin-film composite membrane with ultrathin polyamide selective layer is found to break the trade-off between ion selectivity and conductivity, and dramatically improve the power density of a flow battery. As a result, a vanadium flow battery with a thin-film composite membrane achieves energy efficiency higher than 80% at a current density of 260 mA cm −2 , which is the highest ever reported to the best of our knowledge. Combining experiments and theoretical calculation, we propose that the high performance is attributed to the proton transfer via Grotthuss mechanism and Vehicle mechanism in sub-1 nm pores of the ultrathin polyamide selective layer.

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Section: Methodsmentioning

confidence: 99%

Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery

et al. 2020

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“…For SiO 2 -CTAB y SiO 2 -SDS samples, a spherical morphology was also shown; however, agglomeration of these spheres was obtained, with a larger average particle diameter size of 336 and 384 nm, respectively. The effect of agglomeration of SiO 2 particles is due to the aggregation, according to the DLVO theory (Deryaguin-Landau-Verwey-Oberbeek) [25][26][27] collision between colloidal particles is caused by Brownian motion and the existence of attractive forces of the Van der Waals type. This effect was evident for the SiO 2 -CTAB and SiO 2 -SDS samples.…”

Section: Band (Cmmentioning

confidence: 99%

Biomimetic Growth of Hydroxyapatite on SiO2 Microspheres to Improve Its Biocompatibility and Gentamicin Loading Capacity

et al. 2021

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The interest in multifunctional biomaterials to be implanted are also able to release drugs that reduce pain and inflammation or prevent a possible infection has increased. Bioactive materials such as silica (SiO2) containing surface silanol groups contribute to the nucleation and growth of hydroxyapatite (HAp) in a physiological environment. Regarding biocompatibility, the spherical shape of particles is the desirable one, since it does not cause mechanical damage to the cell membrane. In this work, the synthesis of SiO2 microspheres was performed by the modified Stöber method and they were used for the biomimetic growth of HAp on their surface. The effect of the type of surfactant (sodium dodecyl sulphate (SDS), cetyltrimethylammonium bromide (CTAB), and polyethylene glycol (PEG)), and heat treatment on the morphology and size of SiO2 particles was investigated. Monodisperse, spherical-shaped SiO2 microparticles with an average particle size of 179 nm, were obtained when using PEG (SiO2-PEG). The biomimetic growth of HAp was performed on this sample to improve its biocompatibility and drug-loading capacity using gentamicin as a model drug. Biomimetic growth of HAp was confirmed by FTIR-ATR, SEM-EDX and TEM techniques. SiO2-PEG/HAp sample had a better biocompatibility in vitro and gentamicin loading capacity than SiO2-PEG sample.

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“…In order to evaluate the diffusion behavior and movability of N 2 and H 2 O molecules, mean squared displacement (MSD) [ 29 , 30 ] was calculated:

where

represents the position of i atom at t time, and

represents the initial position. Each pore was divided into eleven layered blocks, and MSD was calculated for each structure.…”

Section: Discussionmentioning

confidence: 99%

Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

Jiang

Sima

et al. 2021

Molecules

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The penetration and displacement behavior of N2 molecules in porous interlayer structures containing a water/salt component with porosities of 4.29%, 4.73%, 5.17%, 7.22%, and 11.38% were explored using molecular dynamics simulations. The results demonstrated that the large porosity of the interlayer structures effectively enhanced the permeation and diffusion characteristics of N2. The water and salt in the interlayer structures were displaced during the injection of N2 in the porosity sequence of 4.29% < 4.73% < 5.17% < 7.22% < 11.38%. The high permeance of 7.12 × 10−6 indicated that the interlayer structures with a porosity of 11.38% have better movability. The strong interaction of approximately 15 kcal/mol between N2 and H2O had a positive effect on the diffusion of N2 and the displacement of H2O before it reached a stable equilibrium state. The distribution of N2 in porous interlayer structures and the relationship between the logarithm of permeability and breakthrough pressure were presented. This work highlighted the effects of porosity on the permeability and diffusion of N2/H2O in the interlayer, thus providing theoretical guidance for the development of petroleum resources.

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Molecular dynamics simulation of the aggregation phenomenon in the late stages of silica materials preparation

Cited by 104 publications

References 56 publications

Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery

Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery

Biomimetic Growth of Hydroxyapatite on SiO2 Microspheres to Improve Its Biocompatibility and Gentamicin Loading Capacity

Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

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