Bravais – Friedel – Donnay – Harker Research Articles

First Principles Unveiling Equilibrium Shapes for Understanding Morphological Growth Mechanisms in Alumina Polymorphs

Understanding the morphological evolution of crystals is crucial for industrial applications and surface engineering. This study employs a multifaceted analytical approach to comprehensively analyze gibbsite, boehmite, η, γ, δ, θ, κ, and α-Al2O3. Density Functional Theory (DFT) surface energy calculations provide essential viewpoints into facet exposure and stability, enriching our comprehension of growth patterns. Using the Bravais–Friedel–Donnay–Harker (BFDH) method, a meticulous investigation into morphological properties reveals equilibrium shapes for each structure. Crucially, our models unveil the inaugural equilibrium shapes for structures previously undocumented in the literature (e.g., η, δ, θ, and κ-Al2O3). The study explores morphological growth process during phase transitions from gibbsite and boehmite to alpha alumina, emphasizing nucleation and dissolution preferences for specific facets. A grain analysis, considering bulk energy, surface area, and volume, designates α-Al2O3 as the most stable phase, offering valuable standpoints on thermodynamics and indicating a direct correlation between facet area and volume. Additionally, a comprehensive 3D surface energy mapping offers intricate visualization of facet interactions, providing valuable viewpoints into the complex relationships between surface energy, facet area, and interplanar distance. Comparisons of Fourier-transform infrared spectroscopy (FTIR) spectra, exclusively within the 200-400 cm-1 range, underscore close agreement between theoretical and experimental spectra, consistent with the expected reduction in specific surface area during polymorphic transformation.

A zero-dimensional 1-butylpiperazine-cadmium(II) hybrid material: Synthesis, structural analysis, and DFT studies

This study reports the synthesis and characterization of an organoammonium-cadmium(II) hybrid material, (BPH₂)₂[Cd₂Cl₈] (BP = 1-butylpiperazine), using a combination of experimental and theoretical techniques. Single-crystal X-ray diffraction shows a centrosymmetric crystal structure in the P1¯ space group, featuring a zero-dimensional (0D) arrangement where binuclear [Cd₂Cl₈]⁴⁻ anions and (C₈H₂₀N₂⁺) cations are linked by N—H···Cl and C—H···Cl hydrogen bonds. Hirshfeld surface analysis further elucidates these intermolecular noncovalent interactions, highlighting the dominant role of H···Cl contacts in the molecular packing. The crystal morphology is further investigated via the Bravais-Friedel-Donnay-Harker (BFDH) model. Infrared (IR) spectroscopic analysis was conducted to identify vibrational modes, confirm structure, and elucidate bonding features. Additionally, Experimental UV-visible study indicates an optical band gap energy of 4.75 eV, and density functional theory (DFT) calculations corroborate these findings, predicting a direct band gap of 4.45 eV. Moreover, theoretical calculations, including the complex dielectric function, band structure, and total density of states (DOS), were performed to explore the electrical and optical properties. Finally, the chemical reactivity was evaluated using conceptual-DFT descriptors at the B3LYP/SDD/aug-cc-pVTZ level of theory.

Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex

Polymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)2[CoII(NCS)4], (1), where TPT is triphenyl tetrazolium. The study combines experimental and theoretical approaches to elucidate the 3D framework of the crystal structure, characterized by hydrogen-bonded interactions between (TPT)+ cations and [Co(NCS)4]2− anions. Hirshfeld surface analysis, along with associated two-dimensional fingerprints, is employed to comprehensively investigate and quantify intermolecular interactions within the structure. The enrichment ratio is calculated for non-covalent contacts, providing insight into their propensity to influence crystal packing interactions. Void analysis is conducted to predict the mechanical behavior of the compound. Utilizing Bravais-Friedel, Donnay-Harker (BFDH), and growth morphology (GM) techniques, the external morphology of (TPT)2[CoII(NCS)4] is predicted. Experimental observations align well with BFDH predictions, with slight deviations from the GM model. Quantum computational calculations of the synthesized compounds is performed in the ground state using the DFT/UB3LYP level of theory. These calculations assess the molecule’s stability and chemical reactivity, including the computation of the HOMO-LUMO energy difference and other chemical descriptors. The study provides a comprehensive exploration of the newly synthesized polymorph, shedding light on its crystal structure, intermolecular interactions, mechanical behavior, and external morphology, supported by both experimental and computational analyses.

Growth, structural characterization, DFT study, and magnetic properties of the NdAuIn crystal

A crystal of NdAuIn was successfully grown using the optical floating zone technique. Single-crystal and powder XRD studies confirmed that NdAuIn adopts a hexagonal ZrNiAl-type structure. Comparative analysis of the crystal morphology was performed using the Bravais-Friedel, Donnay-Harker (BFDH) model. DTA analysis revealed that the NdAuIn phase melts congruently at 1136°C. The DFT-calculated enthalpy of formation is −774.192 meV/atom. A thermal expansion coefficient α = 4.1(3) × 10−5 K−1 was derived from the single crystal XRD measurements at 100, 200, and 300 K. The Sommerfeld coefficient γ of 1.262 (mJ/mol × K2) derived from the DFT calculations and the distribution of the density of electronic states, predict metallic conductivity for NdAuIn. The analysis of the charge density difference and Bader charge analysis show that the NdAuIn compound might be treated as polar intermetallic with negatively charged [AuIn]n− and positively charged Ndn+ sublattices. Magnetization measurements with the field parallel and perpendicular to the six-fold axis of the crystal revealed that NdAuIn is a Curie-Weiss paramagnet down to 25 K with an effective magnetic moment of ∼3.62 μB/Nd, which corresponds to the Nd3+ ion. The compound exhibits antiferromagnetic ordering at TN ∼2.4 K.

Enanti-opure (S)-butan-2-yl N-(4-x-phen-yl)thio-carbamates, x = NO2, OCH3, F, and Cl.

The structures of (S)-butan-2-yl N-(4-nitro-phen-yl)thio-carbamate, C11H14N2O3S, (I), (S)-butan-2-yl N-(4-meth-oxy-phen-yl)thio-carbamate, C12H17NO2S, (II), (S)-butan-2-yl N-(4-fluoro-phen-yl)thio-carbamate, C11H14FNOS, (III), and (S)-butan-2-yl N-(4-chloro-phen-yl)thio-carbamate, C11H14ClNOS, (IV), all at 100 K, have monoclinic (P21) symmetry with two independent mol-ecules in the asymmetric unit. The Flack absolute structure parameters in all cases confirm the absence of inversion symmetry. The structures display N-H⋯S hydrogen bonds, resulting in R 2 2(8) hydrogen-bonded ring synthons connecting the two independent mol-ecules. Despite the ring synthon, the packing follows two distinct patterns, with (I) and (IV) 'pancaking' along the b-axis direction, while the other two 'sandwich' in layers perpendicular to the b axis. Crystal morphologies were determined theoretically via the BFDH (Bravais, Friedel, Donnay-Harker) model and agree qualitatively with the experimentally indexed results. One of the butyl substituent of (II) exhibits structural disorder.

Synthesis, crystal structure, and physical properties of a triangular-lattice magnet K2Co(HPO4)(C2O4)(OH2)⋅H2O

A previously unreported geometrically frustrating cobalt oxalatophosphate, K2Co(HPO4)(C2O4)(OH2)⋅H2O (KCoCP), is solvothermally synthesized and characterized. KCoCP shows a typical two-dimensional (2D) layered structure of [Co(HPO4)(C2O4)(OH2)]2− separated by K+ and H2O, which is isostructural to the previously reported Fe analogue. Specifically, the magnetic Co2+ ions sit on a distorted triangular lattice (TL) and introduce geometrical frustration into the system. The mainstay of the 2D layer [Co(HPO4)(C2O4)(OH2)]2− is cobalt oxalate skeleton with HPO4 and H2O groups staggering on both sides. The Bravais–Friedel–Donnay–Harker (BFDH) theory, which is used to predict the polyhedral morphology and crystal growth faces, indicates a chamfer polyhedron morphology of KCoCP crystal. UV–vis diffuse reflection and electronic structure calculation suggest KCoCP being a semiconductor with an indirect band gap (0.214 ​eV). The absence of long-range magnetic ordering for KCoCP is proved via a combination of magnetic susceptibility and specific-heat measurements down to 1.8 ​K. Thus, KCoCP shows potential to investigate unconventional low temperature physical properties in TL system.

Molecular dynamics study of H4TTP crystal morphology

AbstractTo understand the role of dimethyl sulfoxide (DMSO) on the crystal growth morphology of 2,3,5,6‐tetra(1H‐tetrazol‐5‐yl)pyrazine (H4TTP), the vacuum morphology of H4TTP crystal was predicted by the Bravais–Friedel–Donnay–Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H4TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H4TTP in vacuum are (1 0 0), (0 0 2), (0 1 1), and (1 1 0) surfaces. Among them, (1 0 0) surface is the most important growth surface. (0 0 2) surface is the roughest crystal surface, while (1 1 0) surface is the flattest. (1 1 0) surface grows rapidly, and (1 0 0) surface has the greatest morphological importance. The analysis of radial distribution function shows that (1 0 0) surface has the strongest hydrogen bonding interactions in the interface between H4TTP and DMSO solvent.

Stabilization of supramolecular network of fluconazole drug polyiodide: Synthesis, computational and spectroscopic studies

The inclusion of pharmaceutical drugs in 3D polyiodide networks is still active research in inorganic chemistry field. Here a newly Fluconazole-polyiodide salt: (H2Flu2+)](I−)(I3−).0.5I2 was synthetized from Fluconazole drug with hydroiodic acid. Single crystal X-Ray Diffraction method (SCXRD) was used to analyze the crystal structure. Hydrogen and halogen bonds, anion-π, π-stacking, and van der Waals interactions contribute to the crystal packing. The intermolecular interactions were studied using Hirshfeld surface analysis and the (2D) fingerprint plots show mainly H···H and H···I interactions. The enrichment ratio descriptor (E) shows that the favorable contacts responsible for the crystal packing are hydrogen and halogen bonds and anion-π interactions in line with the XRD results. The crystal morphology was investigated using the Bravais-Friedel-Donnay-Harker (BFDH) model showing that the crystal morphology is dominated by different faces, which have very different energies ranging from about 0.7 [0 0 1] to 5.3 [0 1 0] kcal/mol. Several DFT functionals and basis sets were assessed in calculating the UV-vis absorption spectrum and the global chemical reactivity descriptors. The analysis of the frontier molecular orbitals (FMOs) by DFT and TD-DFT show that essentially the iodide anions in this structure contribute to the frontier orbitals and might be used as electron donor in chemical reactions.

Phase solubility diagrams and energy surface calculations support the solubility enhancement with low hygroscopicity of Bergenin: 4-Aminobenzamide (1: 1) cocrystal

Herein, we reported a new bergenin: 4-aminobenzamide (BGN-4AM) cocrystal with significantly enhanced solubility and low hygroscopicity probed from two aspects such as phase solubility diagrams and theoretical calculations. Compared with anhydrous BGN, BGN-4AM solubilities in water and different buffer solutions (pH = 1.2, 4.5, 6.8) increase significantly. It is noted that BGN-4AM solubility in pH = 6.8 buffer solution presents 32.7 times higher than anhydrous BGN. Interestingly, BGN-4AM (0.31 ± 0.07%) showcases lower hygroscopicity than anhydrous BGN (9.31 ± 0.16%). The predicted and experimental solubilities agree with each other when considering solubility product (Ksp) and solution binding constant (K11) in phase solubility diagrams, indicating the solution complexes formation occurs. Further crystal surface-water interactions and Bravais, Friedel, Donnay-Harker (BFDH) analyses based on Density Functional Theory with dispersion correction (DFT-d) methods support the enhanced solubility. The water probe demonstrates an average interaction energy of −6.48 kcal/mol on the 002 plane of BGN-4AM, and only −5.47 kcal/mol on the 011 plane of BGN monohydrate. The lower lattice energy of BGN-4AM guarantees its lower hygroscopicity than BGN monohydrate. BGN-4AM with enhanced solubility and low hygroscopicity can be a potential candidate for further formulation development.

Morphology of the GdVO4 crystal: first-principles studies.

The present paper reports a theoretical investigation based on first-principles density functional theory calculations to predict the external morphology of the tetragonal GdVO4 crystal from its internal structure. The Bravais-Friedel-Donnay-Harker (BFDH) method, attachment energy (AE) method and surface energy (SE) method were used in this study. Slice energies (cohesive, attachment and specific surface) of the three main crystal faces having (110), (101) and (200) orientation and their dhkl thicknesses were computed using CRYSTAL17 code, in the frame of a 2D periodic slab model. The relative growth rate (Rhkl) and the morphological importance (MIhkl) for each unrelaxed and relaxed (hkl) face of interest were determined. Consequently, the crystal shapes predicted based upon BFDH, AE and SE methods were represented by the Wulff construction. The results of the morphology crystal predictions, based on the above methods, were compared both against each other and against the experimentally observed morphologies. A quite satisfactory agreement between the predicted and observed crystal morphologies is noticed.

Calculation on surface energy and electronic properties of CoS2.

Density functional theory was employed to investigate the (111), (200), (210), (211) and (220) surfaces of CoS2. The surface energies were calculated with a sulfur environment using first-principle-based thermodynamics. It is founded that surfaces with metal atoms at their outermost layer have higher energy. The stoichiometric (220) surface terminated by two layer of sulfur atoms is most stable under the sulfur-rich condition, while the non-stoichiometric (211) surface terminated by a layer of Co atoms has the lower energy under the sulfur-poor environment. The electric structure results show that the front valence electrons of (200) surface are active, indicating that there may be some active sites on this face. There is an energy gap between the stoichiometric (220) and (211), which has low Fermi energy, indicating that their electronic structures are dynamically stable. Spin-polarized bands are calculated on the stoichiometric surfaces, and these two (200) and (210) surfaces are predicted to be noticeably spin-polarized. The Bravais–Friedel–Donnay–Harker (BFDH) method is adopted to predict crystal growth habit. The results show that the most important crystal planes for the CoS2 crystal growth are (111) and (200) planes, and the macroscopic morphology of CoS2 crystal may be spherical, cubic, octahedral, prismatic or plate-shaped, which have been verified by experiments.

Structural, Hirshfeld Surface Analysis, Morphological Approach, and Spectroscopic Study of New Hybrid Iodobismuthate Containing Tetranuclear 0D Cluster Bi4I16·4(C6H9N2) 2(H2O)

The Bi4I16·4(C6H9N2) 2(H2O) compound was synthesized by slow evaporation at room temperature. It exhibits a zero-dimensional (0D) tetrameric structure, comprising [Bi4I16]4− distorted octahedra, with strong I⋯I interactions among adjacent anionic clusters. We used Hirshfeld surface analysis to discuss the strength of hydrogen bonds and to quantify the inter-contacts (two-dimensional (2D) fingerprint plots). It revealed that the hydrogen bonding interactions H⋯I (56.3%), π–π stacking (11.7%), and I⋯I interactions (5.9%) play the major role in the stability of the crystal structure. The crystal morphology was simulated using Bravais–Friedel, Donnay–Harker (BFDH) and growth morphology (GM) methods. The experimental habit of the title compound was adequately reproduced by the two models. The calculated results show that the crystal morphology of the title compound in a vacuum is dominated by five facets: (020), (011), (110), (10−1), and (11−1). The (020) facet is the largest among all the facets calculated. Projection of the facet showed that there are a few polar groups on the (020) facet. In the 50–400 and 400–4000 cm−1 frequency regions, we measured the Raman and infrared spectra, respectively, of the title compound, and we assigned the observed vibration modes.

Synthesis, crystal structure, vibrational study, optical properties and thermal behavior of a new hybrid material bis(3-amino-4-phenyl-1H-pyrazolium) tetrachloridocobaltate (II) monohydrate

The title organic–inorganic hybrid compound, (C9H10N3)2[CoCl4]·H2O, was synthesized by slow evaporation at room temperature. Single-crystal X-ray diffraction analysis indicates that the asymmetric unit in this compound consists of one tetrahedral geometry [CoCl4]2-, two protonated organic cations (C9H10N3)+ and one water molecule of crystallization. In the crystal structure, the inorganic layers are built from tetrachloridocobaltate anions [CoCl4]2- and free water molecules, linked together by Ow—H…Cl hydrogen bonds and halogen···halogen interactions. The organic cations are intercalated between the mineral layers via N–H⋯Cl hydrogen bonds and form chains through cycle stacking interactions. The atomic arrangement can be described as an alternation of organic and inorganic layers along the c-axis. Crystal cohesion is achieved through N–H⋯Cl, Ow—H…Cl, N–H … Ow hydrogen bonds between organic cations, inorganic anions and the water molecules building up a three-dimensional network. The vibrational properties were investigated experimentally by means of IR spectroscopy. The powder X-ray diffraction was used to confirm the phase purity. Also, The UV–visible and the photoluminescence (PL) properties of the compound were investigated at room temperature in the solid state. The crystal morphology was carried out using Bravais–Friedel–Donnay–Harker (BFDH) model. Electronic properties such as HOMO and LUMO energies were also obtained. Thermal behavior was characterized by thermogravimetric and differential scanning calorimetry TG-DSC.

Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt

A new polymorph of 1H-nicotineamidium chloride salt, (C6H7N2O)+·Cl−, was grown by slow evaporation at room temperature. It crystallizes in the monoclinic space group P21/m. The crystal structure study shows that the organic cations (C6H7N2O)+ and chloride anions are organized into 2D-layers packed along the b-axis. The structural components interact by N–H···O, N–H···Cl and C–H···Cl hydrogen bonds building up a two-dimensional network. The protonated organic cations and the chloride anions show a π–Cl− interaction enhancing stability to the crystal structure. A description of the hydrogen-bonding network and comparison with similar related compounds of nicotinamide and isonicotineamide are presented. The bulk morphology was also predicted and it was found that the simulated morphology predicted by Bravais–Friedel–Donnay–Harker (BFDH) model matches with the morphology of as grown single crystal. Moreover, to illustrate the intermolecular interactions in the new studied polymorph, we report also the analysis of the Hirshfeld surface and its fingerprint polts.

A new supramolecular chromium(III) complex: Synthesis, structural determination, optical study, magnetic and antibacterial activity

A new chromium (III) complex 1,5-Naphthyridine Trans-diaquadioxalatochromate (III) dihydrate, had been synthesized by self-assembly of chromium (III) nitrate with oxalic acid and 1,5-Naphthyridine. The complex was characterized by X-ray diffraction, Fourier Transform Infrared spectroscopy, thermogravimetric analysis and UV–Visible spectroscopy. The crystal morphology was carried out using Bravais–Friedel–Donnay–Harker (BFDH) model. Single crystal X-Ray structure determination revealed that the complex posses two crystallographically independent Cr(III) centers. Each Cr(III) has a distorted octahedron geometry involving two axial O atoms from two water molecules and four equatorial O atoms from two oxalate dianions forming trans-[Cr(C2O4)2(H2O)2]- complex anions. The charge compensation is accomplished by the incorporation of 1,5-Naphthyridine cations. Connection between these entities is ensured by means of strong hydrogen bonds giving rise to 3D supramolecular architecture. Hirshfeld surface analysis and the related 2D fingerprint plots were used for decoding plausible intermolecular interactions in the crystal packing. The magnetic properties of the complex had been investigated and discussed in the context of its structure. The antimicrobial activity was evaluated by disc diffusion method highlighting an antagonistic effect of the synthesized complex against Gram-positive and Gram-negative species.

Optical, piezoelectric and mechanical properties of xylenol orange doped ADP single crystals for NLO applications

Single crystals of pure and xylenol orange (XO; C31H32N2O13S) dye doped (0.01, 0.05 and 0.1mol%) ammonium dihydrogen phosphate (ADP; NH4H2PO4) were grown by slow evaporation method with the vision to improve the properties of pure ammonium dihydrogen phosphate crystal. The theoretical morphology of the grown crystals was drawn using Bravais–Friedel–Donnay–Harker (BFDH) law. The selective nature of xylenol orange dye to selectively stain the particular growth sectors of ADP crystal was studied. The structural analysis of as grown crystals was carried out using powder XRD study. The identification of the functional groups present in the ADP material was done using Fourier transform infrared (FTIR) spectroscopy. The linear optical study on pure and dye doped crystals was carried out using UV–vis–NIR spectroscopy. The optical band gap, extinction coefficient, refractive index and optical conductivity were calculated using the transmittance spectra for all the samples. In photoluminescence studies, the blue emission intensity got quenched and an orange emission at 597nm was seen as a result of XO doping. The thermal stability and decomposition temperature of ADP crystal were found to decrease as an effect of dye doping. The piezoelectric charge coefficient, SHG conversion efficiency, mechanical strength and wettability were also enhanced as a result of XO dye doping.

Flux growth, structure, and physical characterization of new disordered laser crystal LiNd(MoO4)2

A millimeter-sized LiNd(MoO4)2 crystal has been grown using the flux method. LiNd(MoO4)2 crystallizes in the scheelite-type structure with space group I41/a, lattice parameters: a=5.26090(10) Å, c=11.5395(3) Å, V=319.379(15) Å3, and Z=2. The full-matrix, least-squares refinement with R=1.64 % and Rw=4.34 % shows that the Li and Nd atoms are completely disordered at jointly occupied sites. The theoretical growth morphology with indexed (hkl) planes was developed from the Bravais–Friedel–Donnay–Harker (BFDH) theory and it is in good agreement with the morphology of the as-grown crystals. The chemical composition was analyzed using an inductively coupled plasma emission spectrometer. The full set of thermal properties, including specific heat, thermal expansion, thermal diffusivity, and thermal conductivity of LiNd(MoO4)2 are reported. The UV–visible diffuse reflectance spectrum contains many strong and broad Nd3+ absorption lines over the spectral range from 300 to 1000nm. Three transition emission bands located at 890, 1064 and 1335nm are observed in the fluorescence spectrum. The fluorescence lifetime is measured to be 2μs at room temperature. LiNd(MoO4)2 possesses a large absorption cross section of 1.04×10−20cm2 at 804nm and an emission cross section of 4.8×10−20cm2 at 1064nm.

Prediction and Theoretical Investigation of the Morphology of Erythromycin Dihydrate Crystals

Purpose: To predict and theoretically investigate the morphology of erythromycin dihydrate crystals.Methods: The crystal morphology of erythromycin dihydrate was predicted using the Bravais-Friedel- Donnay-Harker (BFDH) and attachment energy (AE) models of molecular simulation software, Cerius2, in vacuo.Results: The morphology predicted by the two models is approximately consistent. The morphology predicted by AE model was in good agreement with the morphology of crystals grown from solution. The main crystal faces {002}, {101}, {011} and {012} were observed in the morphology predicted by AE model. By cleaving revealable crystal faces in the morphology predicted by AE model, surface chemistry visualization and theoretical analysis based on interaction of H-band net formed in intramolecules or inter-molecules for important morphological forms were performed.Conclusion: The results show that H-band interaction plays a critical role in the plate-like morphology of erythromycin dihydrate, which is in accordance with the theory of Periodic Bond Chain (PBC).Keywords: Erythromycin dihydrate, Morphology prediction, Theoretical investigation, Molecular simulation

Thermodynamics, core-level spectroscopy, morphology, and work function study of different TiCl3 crystalline phases: A theoretical approach

Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, the thermodynamics, core-level spectroscopy, morphology, and work function of TiCl3 with three different crystalline phases (α, β, and γ) have been comprehensively computed employing the Materials Studio package. Our computational DFT-D approach gives a structural description of the TiCl3 phases in good agreement with experiment. The core-level spectroscopy confirmed that α, β, and γ modifications for TiCl3 have lightly affected on the valences of the constitutional elements. A series of possible growth faces (hkl) were deduced using the classic Bravais–Friedel–Donnay–Harker (BFDH) model. We conclude that the sequence of work function for (001) surface was α>β≈γ.

Solvent Effect on Crystal Structure of Tetracycline Hydrochloride

AbstractThe crystal structure of tetracycline hydrochloride was simulated by Bravais‐Friedel‐Donnay‐Harker (BFDH) and modified attachment energy (AE) models, based on the single‐crystal data obtained by Material Studio software. A comparison to the scanning electron microscopy image of tetracycline hydrochloride indicated that the AE model was superior to the BFDH model. The morphology predicted by the AE model was further improved by taking account of the interaction effect between the growing faces and the solvent molecules. The final modification of the AE prediction provided good accordance with the observed results of the experiments.