Density functional study of the adsorption of aspirin on the hydroxylated (001) -quartz surface

Abbasi, Afshin; Nadimi, Ebrahim; Plänitz, Philipp; Radehaus, C.

doi:10.1016/j.susc.2009.06.004

Cited by 31 publications

(27 citation statements)

References 36 publications

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“…This work 721 . Structure of aspirin (ASP) and the optimized most stable structure of the ASP adsorbed on the (001) -quartz surface in gas-phase at the PBE level.…”

Section: Interaction With Drugs and Natural Productsmentioning

confidence: 95%

“…Drawn from data of Ref. 721 The interaction between ASP and the surface was found to be dictated by three H-bonds. In two of them two surface SiOH groups acted as donor H-bonding groups, the C=O groups of ASP being the acceptor, while the third H-bond involved the proton of the COOH group and the O atom of another SiOH group.…”

Section: Interaction With Drugs and Natural Productsmentioning

confidence: 99%

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Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

et al. 2013

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“…This work 721 . Structure of aspirin (ASP) and the optimized most stable structure of the ASP adsorbed on the (001) -quartz surface in gas-phase at the PBE level.…”

Section: Interaction With Drugs and Natural Productsmentioning

confidence: 95%

Section: Interaction With Drugs and Natural Productsmentioning

confidence: 99%

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

et al. 2013

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“…The Perdew-Burke-Ernzerhof (PBE) function and a generalized gradient approximation (GGA), proved to be appropriate for silicates [10], were used to describe the local exchange-correlation function and nonlocal corrections were employed for increased accuracy. The energy convergence tolerance was taken to be 1.0 × 10 −5 Ha, the maximum force taken to be 0.002 Ha/Å and the maximum stress and displacement taken to be 0.1 GPa and 0.005Å, respectively.…”

Section: Models and Methodologymentioning

confidence: 99%

“…Quantum mechanics (QM), molecular mechanics (MM) and Monte Carlo methods have been used on different length-and time-scales for surfactant and solution systems. Determining the accurate structures and properties of minerals, surfactants and their respective complexes is vital to help us understand the flotation and surface modification processes [10,11]. MM and molecular dynamics (MD) simulations are useful, however, they can be only implemented for a discrete range of minerals due to C [12] is one of the most common in MD simulations for silica [13,14] and alumina [15,16].…”

Section: Please Scroll Down For Articlementioning

confidence: 99%

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Investigation of dodecylammonium adsorption on mica, albite and quartz surfaces by QM/MM simulation

Liu

Sun

2015

Molecular Physics

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The absorption mechanisms of collector and mineral surface structures play important roles in studies of lepidolite flotation. In this work, quantum mechanics (QM) and hybrid quantum mechanics/molecular mechanics (MM) methods were implemented to investigate the flotation mechanisms of lepidolite from muscovite, quartz and albite. The crystal structures, electron density distributions, bonds and the densities of states of lepidolite were calculated and compared with those of muscovite. The adsorption structures and energies of monomer dodecylammonium (DDA) on the three different minerals were also calculated. The headgroup of the DDA cation was found to adsorb on the surface of minerals, with its hydrophobic tail stretching into the vacuum slab, approximately perpendicular to the surface. Simulation results indicate that the purity of fine lepidolite is limited by the existence of muscovite, due to their similarities in surficial structure and properties. Other gangues were found to be removed efficiently with the use of acidic conditions. The results are in good agreement with other experiments. Compared with simple MM simulations, the use of the QM/MM methods to investigate the adsorption on minerals without specific forcefield parameters was concluded to be a more accurate method to attain monomer surfactant-mineral adsorption energies. IntroductionLong-chain alkylamine is widely used in the flotation of nonsulphide minerals such as mica [1], quartz [2,3] and feldspar [4,5]. The pH and cation concentration ranges are key factors in selectivity and flotation recovery [1,3], as are the structure of the amine adsorption layer and the contract angle due to the fact that the minerals' surfaces become hydrophobic/hydrophilic in different aqueous solutions. The length of the alkyl chain has also been proved to significantly affect the collector adsorption properties such as force and aggregation morphology [6][7][8].The use of lithium recourses is potential solutions to further overcome current energy issues. Lepidolite, a micalike mineral, is one of the most common methods used to extract lithium in China. Industrial flotation is used to separate lepidolite from quartz, albite and muscovite. The fine lepidolite from industrial flotation contains between 3.5 w.t.% and 4.0 w.t.% Li 2 O. However, the maximum attainable content could reach 7.0 w.t.%, according to chemical formulae. Efforts to improve the purity of lepidolite have been made, although purities above 5.0 w.t.% have not been achieved using industrial or laboratory processes.X-ray diffraction (XRD) patterns show that the fine material obtained from industrial flotation predominantly con-

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Understanding small biomolecule‐biomaterial interactions: A review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces

Costa

Garrain

Baaden

2012

J Biomedical Materials Res

123

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Interactions between biomolecules and inorganic surfaces play an important role in natural environments and in industry, including a wide variety of conditions: marine environment, ship hulls (fouling), water treatment, heat exchange, membrane separation, soils, mineral particles at the earth's surface, hospitals (hygiene), art and buildings (degradation and biocorrosion), paper industry (fouling) and more. To better control the first steps leading to adsorption of a biomolecule on an inorganic surface, it is mandatory to understand the adsorption mechanisms of biomolecules of several sizes at the atomic scale, that is, the nature of the chemical interaction between the biomolecule and the surface and the resulting biomolecule conformations once adsorbed at the surface. This remains a challenging and unsolved problem. Here, we review the state of art in experimental and theoretical approaches. We focus on metallic biomaterial surfaces such as TiO(2) and stainless steel, mentioning some remarkable results on hydroxyapatite. Experimental techniques include atomic force microscopy, surface plasmon resonance, quartz crystal microbalance, X-ray photoelectron spectroscopy, fluorescence microscopy, polarization modulation infrared reflection absorption spectroscopy, sum frequency generation and time of flight secondary ion mass spectroscopy. Theoretical models range from detailed quantum mechanical representations to classical forcefield-based approaches.

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Density functional study of the adsorption of aspirin on the hydroxylated (001) -quartz surface

Cited by 31 publications

References 36 publications

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Investigation of dodecylammonium adsorption on mica, albite and quartz surfaces by QM/MM simulation

Understanding small biomolecule‐biomaterial interactions: A review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces

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