Qualitative rationalization of the crystal growth morphology of benzoic acid controlled using solvents

Liang, Zuozhong; Chen, Jianfeng; Ma, Ying; Wang, Wei; Han, Xianglong; Chen, Xue; Zhao, Hong

doi:10.1039/c4ce00776j

Cited by 29 publications

(23 citation statements)

References 40 publications

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“…Benzoic acid often presents as a needle or lathe-like morphology and can crystallise from both apolar and polar solutions, including hexane, ethanol, methanol, acetonitrile and chloroform 35,36,[41][42][43][44] .…”

Section: Crystallographic Structure Of Benzoic Acidmentioning

confidence: 99%

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

Rosbottom

Yong

Geatches

et al. 2019

Molecular Simulation

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Section: Crystallographic Structure Of Benzoic Acidmentioning

confidence: 99%

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

Rosbottom

Yong

Geatches

et al. 2019

Molecular Simulation

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“…During the crystal growth, crystal morphology is usually regulated by two factors, the internal structure of crystal and its external parameters, such as supersaturation, temperature, solvent and even impurities. Solvent effects on the crystal morphology of explosives [4,5] and pharmaceuticals [6] have been well studied theoretically [7,8,9,10,11,12] with the Bravais-Friedel-Donnay-Harker (BFDH) model [13,14], the attachment energy (AE) model [15] and the Burton-Cabrera-Frank (BCF) model [16], showing clearly that influence of solvent-surface interaction energy can be used to predict crystal morphology in solvents. As the most appropriate model among those established methods, AE is calculated for a series of suitable slices ( h k l ) that are chosen by performing a Donnay-Harker prediction.…”

Section: Introductionmentioning

confidence: 99%

The Crystal Structure and Morphology of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) p-Xylene Solvate: A Joint Experimental and Simulation Study

Fanfan

Sun

et al. 2014

Molecules

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Abstract:The crystal structure of 2,4,6,8,10,4,6,8,10, p-xylene solvate, and the solvent effects on the crystal faces of CL-20 were studied through a combined experimental and theoretical method. The properties were analyzed by thermogravimetry-differential scanning calorimetry (TG-DSC), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD).The growth morphology of CL-20p-xylene solvate crystal was predicted with a modified attachment energy model. The crystal structure of CL-20p-xylene solvate belonged to the Pbca space group with the unit cell parameters, a = 8.0704(12) Å, b=13.4095(20) Å, c = 33.0817(49) Å, and Z = 4, which indicated that the p-xylene solvent molecules could enter the crystal lattice of CL-20 and thus the CL-20 p-xylene solvate is formed. According to the solvent-effected attachment energy calculations, (002) and (11−1) faces should not be visible at all, while the percentage area of the (011) face could be increased from 7.81% in vacuum to 12.51% in p-xylene solution. The predicted results from the modified attachment energy model agreed very well with the observed morphology of crystals grown from p-xylene solution.

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“…The anisotropy of the catechol crystal structure leads to a distinct molecular alignment on each crystal face, and then gives rise to a different solvent molecular distribution at the solvent-crystal interface [45]. Such differences caused by surface structure have crucial effects on the adsorption of solvents on crystal faces, finally bringing changes to crystal growth and morphology.…”

Section: Molecular Alignment On Crystal Surfacesmentioning

confidence: 99%

Solvent Effects on Catechol Crystal Habits and Aspect Ratios: A Combination of Experiments and Molecular Dynamics Simulation Study

et al. 2020

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This work could help to better understand the solvent effects on crystal habits and aspect ratio changes at the molecular level, which provide some guidance for solvent selection in industrial crystallization processes. With the catechol crystal habits acquired using both experimental and simulation methods in isopropanol, methyl acetate and ethyl acetate, solvent effects on crystal morphology were explored based on the modified attachment energy model. Firstly, morphologically dominant crystal faces were obtained with the predicted crystal habit in vacuum. Then, modified attachment energies were calculated by the molecular dynamics simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, the surface properties such as roughness and the diffusion coefficient were introduced to analyze the solvent adsorption behaviors and the radial distribution function curves were generated to distinguish diverse types of interactions like hydrogen bonds and van der Waals forces. Results show that the catechol crystal habits were affected by the combination of the attachment energy, surface structures and molecular interaction types. Moreover, the changing aspect ratios of catechol crystals are closely related to the existence of hydrogen bonds which contribute to growth inhibition on specific faces.

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Qualitative rationalization of the crystal growth morphology of benzoic acid controlled using solvents

Cited by 29 publications

References 40 publications

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

The Crystal Structure and Morphology of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) p-Xylene Solvate: A Joint Experimental and Simulation Study

Solvent Effects on Catechol Crystal Habits and Aspect Ratios: A Combination of Experiments and Molecular Dynamics Simulation Study

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