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Bandyopadhyay, Rebanta; Grant, David J.W.

doi:10.1023/a:1015151830473

Cited by 59 publications

(41 citation statements)

References 2 publications

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“…Growth morphology calculations were based on the attachment energy model. The attachment energy, E att , is defined as the energy released on the attachment of a growth slice to a growing crystal face, and is calculated using (Bandyopadhyay & Grant, 2002)…”

Section: Computational Approachesmentioning

confidence: 99%

The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate

Abouhakim

Lill

Quayle

et al. 2020

Acta Crystallogr Sect B

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The crystal structure of diaquabis(omeprazolate)magnesium dihydrate (DABOMD) in the solid state has been determined using single-crystal X-ray diffraction. Single crystals of DABOMD were obtained by slow crystallization in ethanol with water used as an antisolvent. The crystal structure shows a dihydrated salt comprising a magnesium cation coordinating two omeprazolate anions and two water molecules (W1) that are strongly bound to magnesium. In addition, two further water molecules (W2) are more weakly hydrogen-bonded to the pyridine nitrogen atom of each omeprazolate anion. The crystal structure was utilized to estimate key material properties for DABOMD, including crystal habit and mechanical properties, which are required for improved understanding and prediction of the behaviour of particles during pharmaceutical processing such as milling. The results from the material properties calculations indicate that DABOMD exhibits a hexagonal morphology and consists of a flat slip plane through the (100) face. It can be classed as a soft material based on elastic constant calculation and exhibits a two-dimensional hydrogen-bonding framework. Based on the crystal structure, habit and mechanical properties, it is anticipated that DABOMD will experience large disorder accompanied by plastic deformation during milling.

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Section: Computational Approachesmentioning

confidence: 99%

The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate

Abouhakim

Lill

Quayle

et al. 2020

Acta Crystallogr Sect B

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“…[1,2] Deformation by mechanical twinning (Figure 1) has been well studied in metals and metal alloys [3] but for organic molecular crystals the phenomenon has received only very limited attention even from physical scientists. [4][5][6][7][8] Reports of ferroelastic twinning deformation in organic molecular crystals are naturally even rarer. [9][10][11][12] Organic crystals are mostly disregarded as structural materials because of their typical fragility and brittleness.H owever,o rganic molecules are easily modified, both chemically and non-covalently,m aking ferroelastic organic materials potentially adaptable and tunable.…”

mentioning

confidence: 99%

Versatile Ferroelastic Deformability in an Organic Single Crystal by Twinning about a Molecular Zone Axis

Engel

Takamizawa

2018

Angew Chem Int Ed

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Ferroelasticity involves the generation of spontaneous strain in a solid by the application of mechanical stress. The phenomenon has been well-studied in metal alloys but relatively neglected in organic solid-state chemistry. Herein we present multiple discrete modes of mechanical twinning and a mechanistic analysis of ferroelasticity in 1,4-diethoxybenzene. Single crystals of the compound can be almost freely deformed, as multiple different twin domains are generated simultaneously. Within each domain, single-crystal character is preserved. Such extremely versatile, ferroelastic deformability is unprecedented in single crystals of any kind and defies the fragility and anisotropic mechanical behaviour of most organic crystals. The dissipated energy and critical stress associated with twinning deformation in 1,4-diethoxybenzene suggests that organic solids could be developed for absorbing weak mechanical shocks in such applications as mechanical damping and soft robotics.

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“…A bend describes deformation with generation of a corner, while a curve means generation of a curve, and are evaluated by the bending angle and curvature, respectively. Mechanical twinning has been wellstudied in inorganic materials [14] but less attention has been paid to brittle and tiny organic molecular crystals [15][16][17][18][19] even though their anisotropy and single crystallinity in each domain enables fruitful information about twinning at the molecular level to be obtained by X-ray crystallographic studies. Recently, mechanical twinning in organic crystals showing superelasticity (SE a/as/a )-spontaneous shape recovery [13,[20][21][22][23] -or ferroelasticity (FE a/af/a )-spontaneous strain [24][25][26][27][28][29][30] -have been found to be more common than previously thought.…”

Section: A Multidirectional Superelastic Organic Crystal By Versatilementioning

confidence: 99%

A Multidirectional Superelastic Organic Crystal by Versatile Ferroelastical Manipulation

et al. 2020

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Mechanical twinning changes atomic, molecular, and crystal orientations along with directions of the anisotropic properties of the crystalline materials while maintaining single crystallinity in each domain. However, such deformability has been less studied in brittle organic crystals despite their remarkable anisotropic functions. Herein we demonstrate a direction‐dependent mechanical twinning that shows superelasticity in one direction and ferroelasticity in two other directions in a single crystal of 1,3‐bis(4‐methoxyphenyl)urea. The crystal can undergo stepwise twinning and ferroelastically forms various shapes with multiple domains oriented in different directions, thereby affording a crystal that shows superelasticity in multiple directions. This adaptability and shape recoverability in a ferroelastic and superelastic single crystal under ambient conditions are of great importance in future applications of organic crystals as mechanical materials, such as in soft robotics.

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Cited by 59 publications

References 2 publications

The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate

The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate

Versatile Ferroelastic Deformability in an Organic Single Crystal by Twinning about a Molecular Zone Axis

A Multidirectional Superelastic Organic Crystal by Versatile Ferroelastical Manipulation

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