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|a (TOE)ost15016839
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|a (TOE)15016839
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|a E 1.99:ucrl-jrnl-207406
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|a E 1.99:ucrl-jrnl-207406
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|a ucrl-jrnl-207406
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|a Modulation of calcium oxalate monohydrate crystallization by citrate through selective binding to atomic steps
|h [electronic resource]
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| 260 |
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|a Washington, D.C. :
|b United States. Department of Energy. ;
|a Oak Ridge, Tenn. :
|b distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
|c 2004.
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| 300 |
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|a PDF-file: 25 pages; size: 0.5 Mbytes.
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| 336 |
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|a text
|b txt
|2 rdacontent.
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|a computer
|b c
|2 rdamedia.
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| 338 |
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|a online resource
|b cr
|2 rdacarrier.
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|a Published through SciTech Connect.
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|a 10/19/2004.
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|a "ucrl-jrnl-207406"
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|a Journal of American Chemical Society 127 25 FT.
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| 500 |
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|a Qiu, S R; Wierzbicki, A; Salter, E A; Zepeda, S; Orme, C A; Hoyer, J R; Nancollas, G H; Cody, A M; De Yoreo, J J.
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|a The majority of human kidney stones are composed primarily of calcium oxalate monohydrate (COM) crystals. Thus, determining the molecular mechanisms by which urinary constituents modulate calcium oxalate crystallization is crucial for understanding and controlling urolithiassis in humans. A comprehensive molecular-scale view of COM shape modification by citrate, a common urinary constituent, obtained through a combination of in situ atomic force microscopy (AFM) and molecular modeling is now presented. We show that citrate strongly influences the growth morphology and kinetics on the (-101) face but has much lower effect on the (010) face. Moreover, binding energy calculations show that the strength of the citrate-COM interaction is much greater at steps than on terraces and is highly step-specific. The maximum binding energy, -166.5 kJ · mol⁻¹, occurs for the [101] step on the (-101) face. In contrast, the value is only -56.9 kJ · mol-1 for the [012] step on the (010) face. The binding energies on the (-101) and (010) terraces are also much smaller, -65.4 and -48.9 kJ · mol⁻¹ respectively. All other binding energies lie between these extremes. This high selectivity leads to preferential binding of citrate to the acute [101] atomic steps on the (-101) face. The strong citrate-step interactions on this face leads to pinning of all steps, but the anisotropy in interaction strength results in anisotropic reductions in step kinetics. These anisotropic changes in step kinetics are, in turn, responsible for changes in the shape of macroscopic COM crystals. Thus, the molecular scale growth morphology and the bulk crystal habit in the presence of citrate are similar, and the predictions of molecular simulations are fully consistent with the experimental observations.
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|b W-7405-ENG-48.
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|a Anisotropy.
|2 local.
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|a Atomic Force Microscopy.
|2 local.
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| 650 |
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|a Binding Energy.
|2 local.
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| 650 |
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|a Calculi.
|2 local.
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| 650 |
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|a Citrates.
|2 local.
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| 650 |
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|a Crystallization.
|2 local.
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| 650 |
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|a Kidneys.
|2 local.
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| 650 |
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|a Calcium.
|2 local.
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| 650 |
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|a Kinetics.
|2 local.
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| 650 |
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|a Modifications.
|2 local.
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| 650 |
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|a Modulation.
|2 local.
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| 650 |
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|a Morphology.
|2 local.
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| 650 |
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|a Oxalates.
|2 local.
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| 650 |
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|a Shape.
|2 local.
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| 650 |
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|a Simulation.
|2 local.
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| 650 |
|
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|a Inorganic, Organic, Physical And Analytical Chemistry.
|2 edbsc.
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| 650 |
|
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|a Basic Biological Sciences.
|2 edbsc.
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| 650 |
|
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|a Classical And Quantum Mechanics, General Physics.
|2 edbsc.
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| 710 |
2 |
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|a Lawrence Berkeley National Laboratory.
|4 res.
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| 710 |
1 |
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|a United States.
|b Department of Energy.
|4 spn.
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| 710 |
1 |
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|a United States.
|b Department of Energy.
|b Office of Scientific and Technical Information.
|4 dst.
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| 856 |
4 |
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|u http://www.osti.gov/scitech/biblio/15016839
|z Online Access (via OSTI)
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| 907 |
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|a .b70313222
|b 03-09-23
|c 03-31-12
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| 998 |
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|a web
|b 05-20-19
|c f
|d m
|e p
|f eng
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|h 0
|i 2
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|a Information bridge
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|s 704ef1ac-e14b-5809-bf52-fd70a8d2971f
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| 952 |
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|p Can circulate
|a University of Colorado Boulder
|b Online
|c Online
|d Online
|e E 1.99:ucrl-jrnl-207406
|h Superintendent of Documents classification
|i web
|n 1
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