Quasi-Ice Monolayer on Atomically Smooth Amorphous<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>SiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>at Room Temperature Observed with a High-Finesse Optical Resonator

Aarts, Imp Igor; Pipino, Acr andrew; Hoefnagels, Jpm Johan; Kessels, Wmm Erwin; Sanden, van de Mcm Richard

doi:10.1103/physrevlett.95.166104

Cited by 55 publications

(38 citation statements)

References 37 publications

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“…Crystalline silica has a dense ordered network of geminal hydrogen-bonded silanol groups leading to ordered water layers (Notman & Walsh, 2009) (see Fig. 9), while amorphous silica has isolated geminal and hydrogen-bonded silanol groups resulting in only locally ordered regions of water molecules and hydroxyl groups (Aarts et al 2005).…”

Section: Silicon Oxide Surfacesmentioning

confidence: 99%

Modeling and simulation of protein–surface interactions: achievements and challenges

Ozboyaci

Kokh

Corni

et al. 2016

Quart. Rev. Biophys.

192

199

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Abstract. Understanding protein-inorganic surface interactions is central to the rational design of new tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant amount of experimental research on protein adsorption onto solid substrates has been reported, many aspects of the recognition and interaction mechanisms of biomolecules and inorganic surfaces are still unclear. Theoretical modeling and simulations provide complementary approaches for experimental studies, and they have been applied for exploring protein-surface binding mechanisms, the determinants of binding specificity towards different surfaces, as well as the thermodynamics and kinetics of adsorption. Although the general computational approaches employed to study the dynamics of proteins and materials are similar, the models and force-fields (FFs) used for describing the physical properties and interactions of material surfaces and biological molecules differ. In particular, FF and water models designed for use in biomolecular simulations are often not directly transferable to surface simulations and vice versa. The adsorption events span a wide range of time-and length-scales that vary from nanoseconds to days, and from nanometers to micrometers, respectively, rendering the use of multi-scale approaches unavoidable. Further, changes in the atomic structure of material surfaces that can lead to surface reconstruction, and in the structure of proteins that can result in complete denaturation of the adsorbed molecules, can create many intermediate structural and energetic states that complicate sampling. In this review, we address the challenges posed to theoretical and computational methods in achieving accurate descriptions of the physical, chemical and mechanical properties of protein-surface systems. In this context, we discuss the applicability of different modeling and simulation techniques ranging from quantum mechanics through all-atom molecular mechanics to coarse-grained approaches. We examine uses of different sampling methods, as well as free energy calculations. Furthermore, we review computational studies of protein-surface interactions and discuss the successes and limitations of current approaches.

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Section: Silicon Oxide Surfacesmentioning

confidence: 99%

Modeling and simulation of protein–surface interactions: achievements and challenges

Ozboyaci

Kokh

Corni

et al. 2016

Quart. Rev. Biophys.

192

199

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“…11 Based on optical experiments an ice-like monolayer on amorphous SiO 2 has been proposed at room temperature and 10% relative humidity (RH). 14 Information on the structure of water films thicker than a monolayer is much scarcer. Sumfrequency vibrational spectroscopy experiments have shown a mixture of ice-like and water-like structures on the surface of quartz (0001) immersed in water.…”

Section: Introductionmentioning

confidence: 99%

“…9 On a fully hydroxylated (100) surface these groups are sufficiently close to each other that H-bonded networks can be formed. In the (111) surface the hydroxyl groups are more separated so that no H-bonds can form between them.The structure of water in contact with different SiO 2 surfaces has been studied both theoretically [10][11][12][13] and experimentally [14][15][16][17][18] . These studies have predicted an ordered hexagonal water layer on the hydroxylated surface of quartz (0001) 13 and a hexagonal ice-like structure on a fully hydroxylated β-cristobalite (100) surface.…”

mentioning

confidence: 99%

Growth and Structure of Water on SiO₂ Films on Si Investigated by Kelvin Probe Microscopy and in Situ X-ray Spectroscopies

et al. 2007

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The growth of water on thin SiO 2 films on Si wafers at vapor pressures between 1.5 and 4 torr and temperatures between -10 and 21 o C has been studied in situ using Kelvin Probe Microscopy and X-ray photoemission and absorption spectroscopies. From 0 to 75% relative humidity (RH) water adsorbs forming a uniform film 4-5 layers thick. The surface potential increases in that RH range by about 400 mV and remains constant upon further increase of the RH. Above 75% RH the water film grows rapidly, reaching 6-7 monolayers at around 90% RH and forming a macroscopic drop near 100%. The O K-edge near-edge X-ray absorption spectrum around 75% RH is similar to that of liquid water (imperfect H-bonding coordination) at temperatures above 0 °C and ice-like below 0 °C . 1 IntroductionAt ambient conditions all materials on earth are exposed to water vapor that produces films on their surfaces. The thickness and structure of this film is determined by the interaction forces between the surface and the adsorbed water molecules and has important implications for industrial, environmental and biological processes. One fundamental question is the range of the surface-induced modifications, if any, of the structure of water. In other words, how many layers are needed for water to reach its bulk structure? Not surprisingly the study of water at interfaces is a very active field, as demonstrated by the numerous review articles on this topic published in recent years. [1][2][3][4] Oxide surfaces are particularly important and have received considerable attention. 5 One of the most important oxides is amorphous SiO 2 because of its widespread presence in silicon technology and in natural minerals. [6][7][8] The surface of amorphous SiO 2 is usually modeled by a mixture of the (111) and (100) surfaces of hydroxylated β-cristobalite, which expose single and geminal hydroxyl groups, respectively. 9 On a fully hydroxylated (100) surface these groups are sufficiently close to each other that H-bonded networks can be formed. In the (111) surface the hydroxyl groups are more separated so that no H-bonds can form between them.The structure of water in contact with different SiO 2 surfaces has been studied both theoretically [10][11][12][13] and experimentally [14][15][16][17][18] . These studies have predicted an ordered hexagonal water layer on the hydroxylated surface of quartz (0001) 13 and a hexagonal ice-like structure on a fully hydroxylated β-cristobalite (100) surface. 10 However there is some controversy about the stability of such monolayer structures at room temperature. 12 No ice-like structure has been predicted for cristobalite (111) and the most favorable site for water molecules has been predicted to be a hollow site with the molecules forming 2 or 3 H-bonds with surface silanol groups. 11 Based on optical experiments an ice-like monolayer on amorphous SiO 2 has been proposed at room temperature and 10% relative humidity (RH). 14 Information on the structure of water films thicker than a monolayer is much scarcer. Sumfrequency ...

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“…Furthermore, in addition to these crystalline β-crystoballite (1,0,0)-like domains, a weak peak assigned to a tilted surface hydroxyl species indicated the presence of fewer crystalline (1,1,1)-like domains. Upon exposing the relatively dry, quasi-crystalline surface to a high-humidity surrounding, an ordered monolayer of water formed on the surface (84). This study convincingly demonstrated that EW-CRDS has sufficient sensitivity for detecting monolayers, but the results regarding the observed extended network of geminal and isolated hydroxyl groups are less definite.…”

Section: Evanescent-wave Cavity Ring-down Spectroscopy Using Folded Rmentioning

confidence: 65%

“…An advantage of the folded cavity is the straightforward alignment of the system, which allows good measurements even if the sample is isolated from the excitation source and the detection system (e.g., in an ultrahigh vacuum or in a low-humidity chamber). Using mirror coatings centered at 1205 nm, the 2νOH + δOH vibration-combination bands of surface hydroxyls as well as of surface-bound water were probed (84). The observed polarized 2νOH + δOH doublet, assigned to the geminal surface hydroxyls [Si-(OH) 2 groups], indicated the presence of an extended H-bonded network of the germinal hydroxyls.…”

Section: Evanescent-wave Cavity Ring-down Spectroscopy Using Folded Rmentioning

confidence: 99%

Liquid-Phase and Evanescent-Wave Cavity Ring-Down Spectroscopy in Analytical Chemistry

Sneppen

Ariese

Gooijer

et al. 2009

Annual Rev. Anal. Chem.

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Due to its simplicity, versatility, and straightforward interpretation into absolute concentrations, molecular absorbance detection is widely used in liquidphase analytical chemistry. Because this method is inherently less sensitive than zero-background techniques such as fluorescence detection, alternative, more sensitive measurement principles are being explored. This review discusses one of these: cavity ring-down spectroscopy (CRDS). Advantages of this technique include its long measurement pathlength and its insensitivity to light-source-intensity fluctuations. CRDS is already a wellestablished technique in the gas phase, so we focus on two new modes: liquidphase CRDS and evanescent-wave (EW)-CRDS. Applications of liquidphase CRDS in analytical chemistry focus on improving the sensitivity of absorbance detection in liquid chromatography. Currently, EW-CRDS is still in early stages: It is used to study basic interactions between molecules and silica surfaces. However, in the future this method may be used to develop, for instance, biosensors with high specificity.

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Quasi-Ice Monolayer on Atomically Smooth AmorphousSiO2at Room Temperature Observed with a High-Finesse Optical Resonator

Cited by 55 publications

References 37 publications

Modeling and simulation of protein–surface interactions: achievements and challenges

Modeling and simulation of protein–surface interactions: achievements and challenges

Growth and Structure of Water on SiO₂ Films on Si Investigated by Kelvin Probe Microscopy and in Situ X-ray Spectroscopies

Liquid-Phase and Evanescent-Wave Cavity Ring-Down Spectroscopy in Analytical Chemistry

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Quasi-Ice Monolayer on Atomically Smooth AmorphousSiO2at Room Temperature Observed with a High-Finesse Optical Resonator

Cited by 55 publications

References 37 publications

Modeling and simulation of protein–surface interactions: achievements and challenges

Modeling and simulation of protein–surface interactions: achievements and challenges

Growth and Structure of Water on SiO2 Films on Si Investigated by Kelvin Probe Microscopy and in Situ X-ray Spectroscopies

Liquid-Phase and Evanescent-Wave Cavity Ring-Down Spectroscopy in Analytical Chemistry

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Growth and Structure of Water on SiO₂ Films on Si Investigated by Kelvin Probe Microscopy and in Situ X-ray Spectroscopies