Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface

Kong, Chui‐Peng; Peters, E.A.J.F.; With, G. de; Zhang, Hongxing

doi:10.1039/c3cp51973b

Cited by 7 publications

(7 citation statements)

References 56 publications

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“…[25,39] The energy required for aggregation (coalesces) is a much higher and negative surface charge on the particles is also very high and more energy is needed to overcome charge density on both of the particles colliding with each other. [40] As the reactor used in this research is conical in shape, and the flow is moving in only one direction. Therefore, the chance of collision of two particles with that high forces to attach can be assumed to be zero, and all the particles will move back into the bulk solution after the collision.…”

Section: Coalescesmentioning

confidence: 99%

Synthesis and characterization of magnetite nano particles with high selectivity using in-situ precipitation method

Rashid

Mansoor

Haider

et al. 2019

Separation Science and Technology

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In-situ precipitation method is widely used and reported in the literature for the synthesis of iron oxide nanoparticles based on their applications in many fields. However, the rate of reaction and rate constant for the production of Magnetite Phase of iron oxide did not study in depth. Reaction rates are required to design a scale-up of the process. In this study, Magnetite phase of iron oxide nanoparticles (Fe 3 O 4) are synthesized by the in-situ precipitation method, and the overall reaction rate is evaluated based on the concentration of Magnetite produced during the process. Further, X-ray diffraction, energy-dispersive X-ray spectroscopy and Raman spectroscopy are used to confirm the presence of a higher proportion of magnetite (Fe 3 O 4) in the final product, which is responsible for more top magnetic properties 74.615 emu. Changes in morphology of these nanoparticles at different intervals of the reaction are reported by transmission electron microscope. The results showed that spherical nanoparticles synthesized at different intervals of the reaction have a very narrow range of particle size, i.e. 9-15 nm. Detailed analysis reveals the presence of a higher share of maghemite (Fe 2 O 3) at the start of the reaction. However, maghemite eventually is converted to magnetite by the end of the reaction, thereby enhancing the magnetic strength of the nanoparticles.

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Section: Coalescesmentioning

confidence: 99%

Synthesis and characterization of magnetite nano particles with high selectivity using in-situ precipitation method

Rashid

Mansoor

Haider

et al. 2019

Separation Science and Technology

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“…The adhesion proteins secreted by marine mussels bind strongly to virtually all inorganic and organic surfaces in aqueous environments, accordingly serving as an intractable problem in the field of marine antifouling. , A common feature of such proteins is that they contain a high content of 3,4-dihydroxy- l -phenylalanine ( l -DOPA), which is considered to be responsible for their capacity to compete successfully with water at the surface and cross-link under water. , In the most recent decade, interaction mechanisms of DOPA side chains embedded in proteins and solid surfaces have been extensively studied, owing to a growing attraction in the respects of antifouling strategies and biomimetic adhesion. − It can be concluded that DOPA plays an important part in the interactions through H-bonding, , coordination with metal/metal oxide, , or covalent cross-linking, , of which the detailed binding mechanisms of DOPA to different surfaces is an extremely important research topic, attracting great interests of scientists.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Orientation of 3,4-Dihydroxy-l-phenylalanine onto Tunable Monolayer Films

et al. 2017

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3,4-Dihydroxy-l-phenylalanine (l-DOPA) is considered to be responsible for the mussel adhesion to a variety of surfaces. A molecular level understanding of the interactions between DOPA molecules and surfaces with different wettability and chemistry, however, posts significant challenges to control marine antifouling. Here, different self-assembled monolayers (SAMs) on gold surfaces were fabricated: (i) OH-, (ii) COOH-, and (iii) CH3-terminations. The effect of surface wettability and chemistry on the adsorption of DOPA upon the series of surfaces was investigated in situ, showing that the adsorbed mass was lower and the water content of DOPA layer was higher on hydrophilic surfaces (including OH- and COOH-terminated SAMs) than that on hydrophobic ones (including CH3-terminated SAMs and gold surface). Direct evidence regarding the DOPA orientation and the interaction between DOPA and film surfaces were obtained: on the OH-terminated surface a flexible and loose structure formed via coordinate hydrogen bonds of the hydroxyl end groups of the surface interacting with carboxyl groups of DOPA, while for the CH3-terminated surface, DOPA molecules mainly adopt a flat conformation due to the formation of hydrophobic “bonds” between the hydrophobic functional groups of alkyl chains on surface and aromatic rings of DOPA molecules. This study led a new insight into the adsorption mechanisms based on the adsorption processes and layer structures, and it proposed novel concepts for the design of antifouling and adhesive surfaces.

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“…1B) are evaluated. 28,51 The position of the aromatic rings is described by the angle y. To characterize the degree of orientation and stretching of the aliphatic tails, a vector R e that contains the carbon atoms labelled from 1 to 18 as shown on the right-hand side of Fig.…”

Section: Structural Aspectsmentioning

confidence: 99%

“…The properties of DOPA and ST on a gold surface has been studied both experimentally and theoretically in our previous studies. 27,28 It has been known that the results of a molecular simulation containing water molecules can be influenced by the choice of the water model. 29,30 Thus, to assess the influence of water models, DOPA/ST monolayers on a water surface are simulated with two kinds of water models (TIP4P/2005 31 and SPC 32,33 ).…”

Section: Introductionmentioning

confidence: 99%

The molecular configuration of a DOPA/ST monolayer at the air–water interface: a molecular dynamics study

Kong

Peters

Zheng

et al. 2014

Phys. Chem. Chem. Phys.

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In this study, surface pressure-area isotherms for N-stearoyldopamine (DOPA) and 4-stearylcatechol (ST) monolayers are obtained by means of molecular dynamics simulations and compared to experimental isotherms. The difference between DOPA and ST is an amide group, which is present in the alkyl tails of DOPA molecules. We find a large difference between the isotherms for DOPA and ST monolayers. Upon using TIP4P/2005 for water and OPLS force fields for the organic material and a relatively large system size, the simulated results are found to be consistent with experiments. With molecular dynamics simulations, the configurations of molecules in the monolayers can be directly analyzed. When the surface pressure is high, a regular molecular orientation is observed for ST molecules, whereas regular orientations are only observed in local domains for DOPA molecules. The differences between DOPA and ST monolayers are attributed to the amide groups in DOPA molecules, which are useful for both steric effects and the formation of hydrogen bonds in the DOPA monolayers. This study clearly demonstrates that hydrogen bonds, due to the presence of the amide group in DOPA, are the cause of the disorder in its Langmuir monolayers. Thus, the conclusion may be helpful in making ordered organic monolayers in the future.

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Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface

Cited by 7 publications

References 56 publications

Synthesis and characterization of magnetite nano particles with high selectivity using in-situ precipitation method

Synthesis and characterization of magnetite nano particles with high selectivity using in-situ precipitation method

Adsorption and Orientation of 3,4-Dihydroxy-l-phenylalanine onto Tunable Monolayer Films

The molecular configuration of a DOPA/ST monolayer at the air–water interface: a molecular dynamics study

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