Browsing by Author "Rohl, Andrew L."

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Tip dependence of three-dimensional scanning force microscopy images of calcite-water interfaces investigated by simulation and experiments
(2020-06-28) Miyazawa, Keisuke; Tracey, John; Reischl, Bernhard; Spijker, Peter; Foster, Adam S.; Rohl, Andrew L.; Fukuma, Takeshi
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
In this study, we have investigated the influence of the tip on the three-dimensional scanning force microscopy (3D-SFM) images of calcite-water interfaces by experiments and simulations. We calculated 3D force images by simulations with the solvent tip approximation (STA), Ca, CO3 and OH tip models. For all the 3D images, the z profiles at the surface Ca and CO3 sites alternately show oscillatory peaks corresponding to the hydration layers. However, the peak heights and spacings become larger when the mechanical stability of the tip becomes higher. For analyzing the xy slices of the 3D force images, we developed the extended STA (E-STA) model which allowed us to reveal the strong correlation between the hydration structure just under the tip and the atomic-scale force contrasts. Based on these understandings on the image features showing the strong tip dependence, we developed a method for objectively estimating the similarity between 3D force images. With this method, we compared the simulated images with the three experimentally obtained ones. Among them, two images showed a relatively high similarity with the image obtained by the simulation with the Ca or the CO3 tip model. Based on these agreements, we characterized the hydration structure and mechanical stability of the experimentally used tips. The understanding and methodology presented here should help us to derive accurate information on the tip and the interfacial structure from experimentally obtained 3D-SFM images.
Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy
(2016-09-09) Tracey, John; Miyazawa, Keisuke; Spijker, Peter; Miyata, Kazuki; Reischl, Bernhard; Canova, Filippo Federici; Rohl, Andrew L.; Fukuma, Takeshi; Foster, Adam S.
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Frequency modulation atomic force microscopy (FM-AFM) experiments were performed on the calcite (1014) surface in pure water, and a detailed analysis was made of the 2D images at a variety of frequency setpoints. We observed eight different contrast patterns that reproducibly appeared in different experiments and with different measurement parameters. We then performed systematic free energy calculations of the same system using atomistic molecular dynamics to obtain an effective force field for the tip-surface interaction. By using this force field in a virtual AFM simulation we found that each experimental contrast could be reproduced in our simulations by changing the setpoint, regardless of the experimental parameters. This approach offers a generic method for understanding the wide variety of contrast patterns seen on the calcite surface in water, and is generally applicable to AFM imaging in liquids.