The layering effect of water on the structure of scheelite

de Leeuw NH.; Cooper TG.

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The layering effect of water on the structure of scheelite

机译：水对白钨矿结构的分层作用

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Density functional theory calculations of the calcium tungstate material scheelite CaWO4 have shown that water introduced into the bulk material remains undissociated and leads to swelling and layering of the structure, a behaviour which may resemble silicate clays more than three-dimensional poly-anionic materials, but which results in a structure that is even more similar to a rare hydrous calcium carbonate phase a finding which suggests the existence of semi-crystalline hydrous precursor phases to the dehydrated scheelite material. [References: 52]

机译：钨酸钙材料白钨矿CaWO4的密度泛函理论计算表明，引入散装材料中的水保持未离解并导致结构溶胀和分层，这种行为可能比三维聚阴离子材料更像硅酸盐粘土，但这导致结构与稀有含水碳酸钙相更加相似，这一发现表明脱水白钨矿材料存在半结晶含水前体相。 [参考：52]

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《Physical chemistry chemical physics: PCCP》 |2003年第3期|共4页
作者
de Leeuw NH.; Cooper TG.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Total-energy calculations; Molecular-dynamics; Interlayer water; Cawo4 crystals; Surface; Pbwo4; Pseudopotentials; Transition; Simulation; Nucleation;

机译：总能计算;分子动力学;层间水;Cawo4晶体;表面;Pbwo4;伪势;过渡;模拟;核化;

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3. The layering effect of water on the structure of scheelite [J] . de Leeuw NH., Cooper TG. Physical chemistry chemical physics: PCCP . 2003,第3期

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The layering effect of water on the structure of scheelite

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