Molecular design based on recognition at inorganic surfaces

Davey, Roger J.; Black, Simon; Bromley, Lindsay A.; Cottier, Denis; Dobbs, Brian; Rout, J. E.

doi:10.1038/353549a0

Cited by 135 publications

(111 citation statements)

References 6 publications

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“…These results show that Ba ions are displaced from their bulk lattice locations by ∼0.07 Å near the surface, while the outermost SO 4 ions show a larger displacement of ∼0.4 Å. We also find significant rotations of the nearsurface SO 4 ions, with derived tilt angles with respect to the surface normal direction of 0, 8,19, and 0°(with a statistical error of 4°) starting with the outermost SO 4 ion. Because these results are largely insensitive to the tilt direction, it is difficult to independently assess if these rotations are uniquely determined in the absence of nonspecular reflectivity data (which probes the lateral surface structure).…”

Section: The Barite (001) Surfacementioning

confidence: 51%

Structure of Barite (001)− and (210)−Water Interfaces

et al. 2001

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The structures of the barite (001) and (210) cleavage surfaces were measured in contact with deionized water at 25°C. High resolution (∼1 Å) specular X-ray reflectivity and atomic force microscopy were used to probe the step structures of the cleaved surfaces and the atomic structures of the barite-water interfaces including the structures of water near the barite-water interfaces. The barite (001) and (210) cleavage surfaces are characterized by large (>2500 Å) domains separated by unit-cell steps (7.15 and 3.44 Å steps for the (001) and (210) surfaces, respectively). This observation was unanticipated for the (001) surface in which adjacent BaSO 4 layers are displaced vertically by c/2 and symmetry related through a 2 1 screw axis along (001). The atomic structures of the two cleavage surfaces derived by X-ray reflectivity reveal that near-surface sulfate groups exhibit significant (∼0.4 Å) structural displacements, while Ba surface ion displacements are significantly smaller (∼0.07 Å). Water adsorbs to the barite surfaces in a manner consistent, in both number and height, with the saturation of broken Ba-O bonds; no evidence was found for additional structuring of the fluid water near the surface.

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Section: The Barite (001) Surfacementioning

confidence: 51%

Structure of Barite (001)− and (210)−Water Interfaces

et al. 2001

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“…Even when more than two active phosphonate groups were present on the organic molecule, adsorption was assumed to require only two of these groups. Using these principles, inhibitors have been designed and shown to be effective [5][6][7][8][9]. lones et al Traditionally, the adsorption of molecules to mineral surfaces has been indirectly investigated from bulk experiments.…”

Section: Introductionmentioning

confidence: 99%

An atomic force microscopy and molecular simulations study of the inhibition of barite growth by phosphonates

et al. 2004

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“…heat capacity C p , adsorption isotherm , solubility 'Sol', viscosity η(T, P, x)). (2) Appropriate molecular and/or mesoscopic components are identified and optimized by use of experiment, theory and simulation in appropriate combination (3) to both allow an understanding of mechanisms and design new/improved fluids and materials. Links from the molecular/mesoscopic to the macroscopic are achieved by (a) direct simulation (for simple systems only at present), (b) experiment or (c) simulating phenomenological parameters in bulk theories such as bending modulus κ, persistence length l p and isothermal compressibility β T .…”

Section: Introductionmentioning

confidence: 99%

“…Molecules with spatial arrangements of the phosphonate groups optimized to best match the geometric and charge density requirements of the hydrating mineral surface were found to give enhanced performance. Such molecular docking simulations depend more on geometric and charge matching rather than the subtle details of molecular interactions and have been applied to similar molecular design problems such as mineral scale growth inhibition [2] and crystal habit modification [3]. A more demanding application is in the design of oligomers capable of adsorbing from aqueous drilling fluids onto smectite clays in weak shale rocks, forming stabilizing adsorbed layers which prevent clay swelling by uptake of water.…”

Section: Introductionmentioning

confidence: 99%

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Molecular design of responsive fluids: molecular dynamics studies of viscoelastic surfactant solutions

Boek

Jusufi

Löwen

et al. 2002

J. Phys.: Condens. Matter

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Understanding how macroscopic properties depend on intermolecular interactions for complex fluid systems is an enormous challenge in statistical mechanics. This issue is of particular importance for designing optimal industrial fluid formulations such as responsive oilfield fluids, based on viscoelastic surfactant solutions. We have carried out extensive molecular dynamics simulations, resolving the full chemical details in order to study how the structure of the lamellar phase of viscoelastic surfactant solutions depends on the head group (HG) chemistry of the surfactant. In particular, we consider anionic carboxylate and quaternary ammonium HGs with erucyl tails in aqueous solutions together with their sodium and chloride counterions at room temperature. We find a strong HG dependence of the lamellar structure as characterized by suitable pair correlation functions and density distributions. The depth of penetration of water into the bilayer membrane, the nature of counterion condensation on the HGs and even the order and correlation of the tails in the lamellae depend sensitively on the chemical details of the HG. We also determine the compressibility of the lamellar system as a first step to using atom-resolved molecular dynamics in order to link the molecular and macroscopic scales of length and time. The results give important insight into the links between molecular details and surfactant phase structure which is being exploited to develop more systematic procedures for the molecular design and formulation of industrial systems.

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Molecular design based on recognition at inorganic surfaces

Cited by 135 publications

References 6 publications

Structure of Barite (001)− and (210)−Water Interfaces

Structure of Barite (001)− and (210)−Water Interfaces

An atomic force microscopy and molecular simulations study of the inhibition of barite growth by phosphonates

Molecular design of responsive fluids: molecular dynamics studies of viscoelastic surfactant solutions

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