Computational predictions turning the isomers of alanine to generate distinct morphs of free-flowing salt crystals†,Physical Chemistry Chemical Physics

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Computational predictions turning the isomers of alanine to generate distinct morphs of free-flowing salt crystals†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-06-13 00:00:00 , DOI: 10.1039/c8cp01697f
Mrinal Kanti Si _{1,

2,

3,

4} , Sumit Kumar Pramanik _{1,

2,

3,

4} , Vinayak Hingu _{1,

2,

3,

4} , Bishwajit Ganguly _{1,

2,

3,

4}

Affiliation

The morphology of salt crystals has been an active area of research for decades and remains largely empirical. This study reveals the computational modeling guides to arrive at the correct answer, even for complex problems, such as the morphology of salt crystals with additives. There is no report on the two different morphologies of rock-salt crystals with two isomers of a single additive. Alanine isomers (α- and β-) can induce octahedron and rhombic dodecahedron morphologies in salt crystals. The computational study demonstrated that α-alanine preferentially interacts with {111} and β-alanine with {110} planes to yield such morphologies. The change in morphology with alanine can greatly influence the problem of the free-flowing issue of salt crystals.

中文翻译：

计算预测使丙氨酸的异构体转变为可自由流动的盐晶体的独特形态†

数十年来，盐晶体的形态一直是研究的活跃领域，并且在很大程度上仍是经验性的。这项研究揭示了计算建模指南，即使对于复杂的问题（例如带有添加剂的盐晶体的形态），也可以得出正确的答案。没有关于具有单一添加剂的两种异构体的岩盐晶体的两种不同形态的报道。丙氨酸异构体（α-和β-）可以在盐晶体中诱导八面体和菱形十二面体形态。计算研究表明，α-丙氨酸优先与{111}平面的{111}和β-丙氨酸相互作用以产生这种形态。丙氨酸的形态变化可以极大地影响盐晶体自由流动的问题。

更新日期：2018-06-13

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