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Digitale Medien

Investigation of the uniqueness of the reverse Monte Carlo method: Studies on liquid water (1996)

Jedlovszky, P. ; Bakó, I. ; Pálinkás, G. ; [weitere]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 105 (1996), S. 245-254

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ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: Reverse Monte Carlo (RMC) simulation of liquid water has been performed on the basis of experimental partial pair correlation functions. The resulted configurations were analyzed in various aspects; the hydrogen bond angle distribution, three body correlation and orientational correlation were calculated. The question of the uniqueness of the RMC method was also examined. In order to do this, two conventional computer simulations of liquid water with different potential models were performed, and the resulted pair correlation function sets were fitted by RMC simulations. The resulted configurations were then compared to the original configurations to study how the RMC method can reproduce the original structure. We showed that the configurations produced by the RMC method are not uniquely related to the pair correlation functions even if the interactions in the original system were pairwise additive. Therefore the difference between the original simulated and the RMC configurations can be a measure of the uncertainty of the RMC results on real water. We found that RMC produces less ordered structure than the original one from various aspects. However, the orientational correlations were reproduced rather successfully. The RMC method exaggerates the amount of the close packed patches in the structure, although these patches certainly exist in liquid water. © 1996 American Institute of Physics.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.471870

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Digitale Medien

Corrosion and inhibition of copper in different electrolyte solutions (1998)

Shaban, A. ; Kálmán, E. ; Telegdi, J. ; [weitere]

Springer

Applied physics 66 (1998), S. S545

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ISSN: 1432-0630

Schlagwort(e): PACS: 07.80; 82.45; 82.65

Quelle: Springer Online Journal Archives 1860-2000

Thema: Maschinenbau , Physik

Notizen: 2 SO4 at pH≈3, respectively, were studied. The corrosion and inhibition processes were monitored by in-situ atomic force microscopy, and morphological changes on the electrode surface were registered. The p-Cl-BHA greatly enhanced the resistance of copper to pitting corrosion in an aqueous solution containing chloride ions. This effect is attributed to the formation of a continuous protective chemisorbed layer on the corroding metallic surface through which Cu2O will be stabilized. The DBSO, because of its adsorption and conversion to a more stable, less soluble sulphide compound, greatly hindered the copper corrosion in the sulphate-containing solutions.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s003390051199

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Microbially influenced corrosion visualized by atomic force microscopy (1998)

Telegdi, J. ; Keresztes, Z. ; Pálinkás, G. ; [weitere]

Springer

Applied physics 66 (1998), S. S639

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ISSN: 1432-0630

Schlagwort(e): PACS: 07.80, 81.60

Quelle: Springer Online Journal Archives 1860-2000

Thema: Maschinenbau , Physik

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s003390051215

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