First principle study towards the influence of Cd2+ on the morphology of sodium chloride

Singh, Ajeet; Sen, Anik; Ganguly, Bishwajit

doi:10.1016/j.jmgm.2009.09.007

Cited by 12 publications

(7 citation statements)

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“…It can be seen that mostly KCl crystals are strip. The possible reason of forming strip crystal habit is that Cd 2+ tends to bind with anion of cylindrical surface and is absorbed on the surface of KCl crystals because of its smaller ionic radius and higher charge, which restrains the growth of crystal face and changes the relative growth rate of each surface [8][9][10].…”

Section: Resultsmentioning

confidence: 99%

Influences of additives on the crystal habit of potassium chloride

Guo

Yuan

et al. 2010

Front. Chem. Eng. China

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By means of constant control speed cooling crystallization, the influences of four additives, including lead chloride, cadmium chloride, sodium salicylate, and quaternary ammonium salt, on the crystal habit of KCl were investigated. The results show that the crystal habit of KCl is cube without additives, the crystal habit of KCl is ellipsoid-like in the presence of Pb 2+ , the crystal habit of KCl is strip in the presence of Cd 2+ , and the crystal habit of KCl is cavate cube in the presence of sodium salicylate. Xray diffractometry analysis reveals that these additives can change the crystal habit of KCl but not its crystal structure.

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Section: Resultsmentioning

confidence: 99%

Influences of additives on the crystal habit of potassium chloride

Guo

Yuan

et al. 2010

Front. Chem. Eng. China

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“…23 Recent reports have shown that the chloride ion terminated NaCl {111} surfaces can also be possible with additives. 71,72 Earlier studies have shown that the preferential interaction of urea and formamide with only Na + ion present on the top surface of {111} would retard the growth of this face compared to the stable {100} surface. Such retardation in the growth of the {111} face would lead to a change in the habit of sodium chloride from cubic to octahedron.…”

Section: Resultsmentioning

confidence: 99%

Probing the influence of electronic effects of organic additives on the morphology of sodium chloride crystals: a combined experimental and computational study

2010

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The influence of urea, thiourea, formamide and thioformamide on the morphology of sodium chloride has been studied both experimentally and computationally. The oxo analog additives have a pronounced effect on the morphology of sodium chloride to change from cubic to octahedron crystals, however, the thio analogs are ineffective to change the habit of sodium chloride. The striking difference in the behaviour of similar oxo and thio additives on the habit of sodium chloride has been examined employing molecular electrostatic potential (MESP) surface and 3D periodic surface density functional calculations. MESP analysis showed that the sites of interaction for oxo and thio analogs would be different with the electrostatic polar {111} surface of sodium chloride. The model CBS-QB3 calculations supported the electrostatic potential analysis for the sites of interaction of these four additives with NaCl. Periodic surface calculations performed with slab models suggest that the thio analog binds weakly to {111} surface of NaCl (> 10.0 kcal mol À1 ) and water molecules can possibly compete towards binding with such surfaces. To the best of the author's knowledge, this is the first systematic study to unravel the importance of electronic effects towards the habit of sodium chloride crystals with additives of similar molecular structures and volume. Furthermore, these results support the model of effective interaction of additives with the certain face of sodium chloride crystals for their change in the morphology.

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“…The V min for 1 and 2 lies near the two oxygen atoms, whereas, the V min for 3 is located on the deprotonated nitrogen atom (see Figure S3, Supporting Information). To examine the effective interaction of barbituric acid ( 1 ) and its conjugate bases ( 2 and 3 ; Figure 1) with specific surfaces of NaCl, an approach similar to surface docking developed to predict the influence of additives on the crystal morphology has been applied 5j–l,n–p. 7, 8 The slab models are developed with periodic boundary conditions using a conventional array of NaCl ions 5j–l,n–p.…”

Section: Methodsmentioning

confidence: 99%

“…To examine the effective interaction of barbituric acid ( 1 ) and its conjugate bases ( 2 and 3 ; Figure 1) with specific surfaces of NaCl, an approach similar to surface docking developed to predict the influence of additives on the crystal morphology has been applied 5j–l,n–p. 7, 8 The slab models are developed with periodic boundary conditions using a conventional array of NaCl ions 5j–l,n–p. The different planes of NaCl {100}, {110}, and {111} are constructed in the slab model using the crystal data 20.…”

Section: Methodsmentioning

confidence: 99%