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Title: Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water

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Journal Article: Publisher's Accepted Manuscript
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Surface Science
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Journal Volume: 633; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-07-03 09:25:23; Journal ID: ISSN 0039-6028
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Verners, Osvalds, and van Duin, Adri C. T.. Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water. Netherlands: N. p., 2015. Web. doi:10.1016/j.susc.2014.10.017.
Verners, Osvalds, & van Duin, Adri C. T.. Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water. Netherlands. doi:10.1016/j.susc.2014.10.017.
Verners, Osvalds, and van Duin, Adri C. T.. 2015. "Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water". Netherlands. doi:10.1016/j.susc.2014.10.017.
title = {Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water},
author = {Verners, Osvalds and van Duin, Adri C. T.},
abstractNote = {},
doi = {10.1016/j.susc.2014.10.017},
journal = {Surface Science},
number = C,
volume = 633,
place = {Netherlands},
year = 2015,
month = 3

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Publisher's Version of Record at 10.1016/j.susc.2014.10.017

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Cited by: 8works
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  • Stress corrosion cracking (SCC) of Type 304 and 304L stainless steels, Inconel 600, Incoloy 800, and Monel 400 has been studied in water at 315 C, with or without 0.6 ppm Pb and 0.05 or 8 ppm O/sub 2/. Under mill annealed, cold worked (25%) and stress relieved (675 C, 1 hour) conditions, Type 304L, Incoloy 800, and Monel 400 were resistant to cracking, whereas highly stressed Inconel 600 cracked intergranularly. Inconel 600, heat treated at 600 C for 24 hours or more following annealing, was resistant to SCC. The effects of microstructural changes on SCC behavior are discussed. 20more » refs.« less
  • All-atom molecular dynamics simulations were conducted to study the dynamics of aqueous electrolyte solutions confined in slit-shaped silica nanopores of various degrees of protonation. Five degrees of protonation were prepared by randomly removing surface hydrogen atoms from fully protonated crystalline silica surfaces. Aqueous electrolyte solutions containing NaCl or CsCl salt were simulated at ambient conditions. In all cases, the ionic concentration was 1 M. The results were quantified in terms of atomic density distributions within the pores, and the self-diffusion coefficient along the direction parallel to the pore surface. We found evidence for ion-specific properties that depend on ion surface,more » water ion, and only in some cases ion ion correlations. The degree of protonation strongly affects the structure, distribution, and the dynamic behavior of confined water and electrolytes. Cl ions adsorb on the surface at large degrees of protonation, and their behavior does not depend significantly on the cation type (either Na+ or Cs+ ions are present in the systems considered). The cations show significant ion-specific behavior. Na+ ions occupy different positions within the pore as the degree of protonation changes, while Cs+ ions mainly remain near the pore center at all conditions considered. For a given degree of protonation, the planar self-diffusion coefficient of Cs+ is always greater than that of Na+ ions. The results are useful for better understanding transport under confinement, including brine behavior in the subsurface, with important applications such as environmental remediation.« less
  • An attempt was made to correlate the susceptibility of type 304 stainless steel sensitized by isothermal exposures from 500 C to 700 C to intergranular stress corrosion cracking (IGSCC) in boiling 20% sodium chloride solution to the degree of sensitization (DOS) measured using the electrochemical potentiokinetic reactivation (EPR) test. No systematic correlation was detected over the entire time-temperature regime. However, for a given sensitizing temperature, IGSCC susceptibility increased with increasing DOS up to a certain value, with no further increase thereafter. This behavior was attributed to the difference in sensitivities of the EPR and IGSCC tests to chromium depletion atmore » the grain boundaries (GB) during the sensitizing heat treatments.« less
  • Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica zeolite BEA over the wide temperature and pressure ranges. For both water and methanol, their adsorptive capacity increases with increasing pressure and decreasing temperature. The onset of methanol adsorption occurs at much lower pressures than water adsorption at all temperatures. Our GCMC simulation results also indicate that the adsorption isotherms of methanol exhibit a gradual change with pressure while water adsorption shows a sharp first-order phase transition at low temperatures. To explore the effects of Si/Al ratio on adsorption,more » a series of GCMC simulations of water and methanol adsorption in zeolites HBEA with Si/Al=7, 15, 31, 63 were performed. As the Si/Al ratio decreases, the onsets of both water and methanol adsorption dramatically shift to lower pressures. The type V isotherm obtained for water adsorption in hydrophobic BEA progressively changes to type I isotherm with decreasing Si/Al ratio in hydrophilic HBEA. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.« less
  • The diffusion coefficients and activation energies of benzene in siliceous faujasite (D[sup 298] = (4.5 [plus minus] 3.3) [times] 10[sup [minus]10] m[sup 2] s[sup [minus]1], E[sub a] = 10.2 [plus minus] 0.8 kJ mol[sup [minus]1]) and Na-Y (D[sup 298] = (3.6 [plus minus] 1.4) [times] 10[sup [minus]12] m[sup 2] s[sup [minus]1], E[sub a] = 23.5 [plus minus] 0.9 kJ mol[sup [minus]1]) have been determined from [sup 2]H NMR spin-lattice relaxation experiments. Unlike Na-Y where benzene binds to SH cations, no specific adsorption site is observed in the siliceous analogue; this is reflected in significantly higher diffusion coefficients and a lowermore » activation energy. Molecular dynamics simulations of benzene adsorbed in siliceous Y zeolite (D[sup 298] = (2.0 [plus minus] 0.3) [times] 10[sup [minus]9] m[sup 2] s[sup [minus]1]) are in good agreement with the experimental result, and from the trajectories it can be seen that the sorbate maintains close interactions with the walls of the supercage. On the 25-ps time scale of the MD simulation, the behavior of benzene is largely dominated by intracavity rather than intercavity motion. For the slower diffusion of benzene in Na-Y, trajectories over a period of [much gt] 1 ns would be needed to observe intercavity motion. 32 refs., 6 figs., 3 tabs.« less