Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model

In order to theoretically study the growth morphology of dihydroxylammonium 5,5’-bistetrazole-1,1’-dio late(TKX-50)crystal in different solvent systems,crystal–solvent models were established,and then molecular dynamics(MD)methods were adopted as a means to simulate particle motion.Modified attachment energy(MAE)model was employed to calculate the growth morphology of TKX-50.The simulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynamics simulation of TKX-50.The morphologically dominant growth surfaces of TKX-50 in vacuum are(020),(011),(11–1),(100)and(120),respectively.In water(H_(2)O)and N,N-dimethylformamide(DMF)solvents,the(11–1)face is the largest in the habit face,the growth rate of(020)face becomes faster.With the increase of temperature,the aspect ratios of TKX-50 crystal in DMF solvent increase,and the areas of the(120)faces decrease.In ethylene glycol/H_(2)O mixed solvent system with volume ratio of 1/1,aspect ratio of TKX-50 is relatively small.In formic acid/H_(2)O mixed solvents with different volume ratios(1/4,1/3,1/2,1/1 and 2/1),aspect ratio of TKX-50 is relatively small when volume ratio is 1/2.

Theoretical study on the morphology of cobalt nanoparticles modulated by alkali metal promoters

Cobalt nanoparticles(NPs)catalysts are extensively used in heterogeneous catalytic reactions,and the addition of alkali metal promoters is a common method to modulate the catalytic performance because the catalyst's surface structures and morphologies are sensitive to the addition of promoters.However,the underlying modulation trend remains unclear.Herein,the adsorption of alkali metal promoters(Na and K)on the surfaces of face-centered-cubic(FCC)and hexagonal-closest packed(HCP)polymorphous cobalt was systematically investigated using density functional theory.Furthermore,the effect of alkali promoters on surface energies and nanoparticle morphologies was revealed on the basis of Wulff theory.For FCC-Co,the exposed area of the(111)facet in the nanoparticle increases with the adsorption coverage of alkali metal oxide.Meanwhile,the(311),(110),and(100)facets would disappear under the higher adsorption coverage of alkali metals.For HCPCo,the Wulff morphology is dominated by the(0001)and(1011)facets and is independent of the alkali metal adsorption coverage.This work provides insights into morphology modulation by alkali metal promoters for the rational design and synthesis of cobalt-based nanomaterials with desired facets and morphologies.

Hydrogen-bond mediated and concentrate-dependent NaHCO_(3) crystal morphology in NaHCO3–Na2CO3 aqueous solution: Experiments and computer simulations

Adding Na_(2)CO_(3) to the NaHCO_(3) cooling crystallizer, using the common ion effect to promote crystallization and improve product morphology, is a new process recently proposed in the literature. However, the mechanism of the impact of Na_(2)CO_(3)on the crystal morphology is still indeterminate. In this work, the crystallization of NaHCO_(3)in water and Na_(2)CO_(3)–NaHCO_(3) aqueous solution was investigated by experiments and molecular dynamics simulations(MD). The crystallization results demonstrate that the morphology of NaHCO_(3) crystal changed gradually from needle-like to flake structure with the addition of Na_(2)CO_(3). The simulation results indicate that the layer docking model and the modified attachment energy formula without considering the roughness of crystal surface can obtain the crystal morphology in agreement with the experimental results, but the lower molecules of the crystal layer have to be fixed during MD. Thermodynamic calculation of the NaHCO_(3) crystallization process verifies that the common ion effect from Na^(+)and the ionization equilibrium transformation from CO_(3)^(2-) jointly promote the precipitation of NaHCO_(3) crystal. The radial distribution function analysis indicates that the oxygen atoms of Na_(2)CO_(3) formed strong hydrogen bonds with the hydrogen atoms of the(0 1 1) face, which weakened the hydration of water molecules at the crystal surface, resulting in a significant change in the attachment energy of this crystal surface. In addition, Na+and CO_(3)^(2-) are more likely to accumulate on the(011) face,resulting in the fastest growth rate on this crystal surface, which eventually leads to a change in crystal morphology from needle-like to flake-like.

Crystals of suspended marine barite in the eastern equatorial Pacific:processes of dissolution and effects on crystal morphology

Suspended particulate substances were sampled in the eastem equatorial Pacific in water column from surface to near bottom in five stations in 2005, from which 868 barite crystals were recovered. The barite crystals were examined under scanning electron microscopy. About 61% of the total barites crystals contained detectable Sr by energy dispersive X-ray spectrometry. Barite crystals could be classified into four groups based on their morphology： 1） bladed; 2） ovoid or rounded; 3） arrow-like; and 4） irregularly shaped. The arrow-like barite crystals in natural environment has never been reported before. In addition, about a half of the studied crystals showed features of dissolution as cavities or holes inside of the crystals or around their edges. We found that differential dissolution of barite crystals is consequence of heterogeneous Sr distribution in barite crystals. Our results would help in understanding the biogeochemical processes of marine barite formation and preservation in seawater and marine sediments.

Stress and morphology of a nonpolar a-plane GaN layer on r-plane sapphire substrate

The anisotropic strain of a nonpolar （1120） a-plane GaN epilayer on an r-plane （1102） sapphire substrate, grown by low-pressure metal-organic vapour deposition is investigated by Raman spectroscopy. The room-temperature Raman scattering spectra of nonpolar a-plane GaN are measured in surface and edge backscattering geometries. The lattice is contracted in both the c- and the m-axis directions, and the stress in the m-axis direction is larger than that in the c-axis direction. On the surface of this sample, a number of cracks appear only along the m-axis, which is confirmed by the scanning electron micrograph. Atomic force microscopy images reveal a significant decrease in the root-mean-square roughness and the density of submicron pits after the stress relief.

Effect of solvent on the crystal morphology of royal demolition explosive

Important crystal faces that dominate the crystal morphology of royal demolition explosive （RDX） in vacuum were analyzed with the attachment energy （AE） method. Molecular dynamics （MD） simulations were used to calculate the interaction energies between these crystal faces and different solvent molecules for an attachment energy correction. Growth habits in the presence of different solvents were generated. The results showed that some crystal faces in solutions became morphologically more important than that in vacuum while others became less important. Thus, crystal shape and surface property changed a lot with the variation of crystal faces. The results from calcula- tion were in agreement with those from the re-crystallization experiment, which indicated that cyclohexanone （CH） was a promising solvent to modify the crystal morphology of RDX for obtaining products with regular shape and high purity, while butyrolactone （BL） played a great role in improving the surface electrostatic property of RDX.

Regulation mechanism of catalyst structure on diamond crystal morphology under HPHT process

To elucidate the regulation mechanism of catalyst geometry structure to diamond growth,we establish three catalyst modes with different structures.The simulation results show that with the decrease of the protruding height of the catalyst,the low-temperature region gradually moves toward the center of the catalyst,which causes the distribution characteristics of the temperature and convection field in the catalyst to change.The temperature difference in vertical direction of the catalyst decreases gradually and increases in the horizontal direction,while the catalyst convection velocity has the same variation regularity in the corresponding directions.The variation of temperature difference and convection velocity lead the crystal growth rate in different crystal orientations to change,which directly affects the crystal morphology of the synthetic diamond.The simulation results are consistent with the experimental results,which shows the correctness of the theoretical rational analysis.This work is expected to be able to facilitate the understanding of catalyst structure regulation mechanism on diamond morphology and the providing of an important theoretical basis for the controllable growth of special crystal shape diamond under HPHT process.

Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

The crystal morphology of zinc lactate trihydrate in the absence or presence of impurities(viz.succinic acid,L-malic acid and D-malic acid)is investigated by molecular simulation based on surface docking model and COMPASS force field.Combing simulation results with our previous experimental results,it is found that the solvent mainly has an inhibition effect on the(0 0 2)surface,and succinic acid impurity will inhibit the growth of(0 0 2)and(0 1 1)surfaces while two enantiomers of malic acid impurity will inhibit the(0 0 2)and(1 0 0)surfaces,which are in good agreement with the experimental results.

MORPHOLOGY OF(Mn,Fe)S SINGLE CRYSTAL GROWTH IN CAST STEEL

The step pattern of single crystal growth and the morphology at equilibrium state of(Mn, Fe)S on the wall of micro-voids in ZG25 cast steel have been observed using scanning electron microscope.The face-centred cubic(Mn,Fe)S single crystal at equilibrium state is shown to be tetrakaidecahedron consisted of eight{111}planes and six{100}planes,and is a typical example of the O_h—m3m cubic crystal system.

Outline of Classical and Current Approaches to the Research of Morphology of Selected Mineral Crystals in China (CD-ROM)

The research on morphology of mineral crystals in China includes classical goniometry of 100 minerals such as hsianghualite, orthobrannerite, jamesonite and bertrandite and surface microtopography of 20 minerals such as wolframite and diamond, among which 5 new minerals and 34 uranium minerals were discovered and measured by Chinese mineralogists. These have enriched mineralogy and crystal morphology and strengthened the study of information of morphological genesis.

Evolution of zinc morphology during continuous electrodeposition

The morphology evolution of zinc continuous electrodeposits with nano-sized crystals on the ferrite substrate has been studied by in-situ scanning tunnel spectroscopy (STM). It is found that the morphology of zinc electrodeposits varies from initial granules with a size of about 30nm to layered platelets with increasing deposition time. Meanwhile, the crystal structure of the zinc electrodeposits is identified to be hexagonal η-phase by X-ray diffraction. The orientation relationship between zinc crystals and the substrate surface can be interpreted in terms of the misfit and the atomic correspondence of the interphase boundary between the η-phase deposits and α-Fe substrate.

Morphological Change of Cocrystal Bis(8-Quinolinolato) Copper(II): 7,7,8,8-Tetracyanoquinodimethane Polymorphism

We studied cocrystal of bis(8-quinolinolato) copper(II) (CuQ2) and 7,7,8,8-tetracyanoquinodimethane (TCNQ), which change dramatically crystal shape in a moment by adding press on crystal face. Single crystal was prepared by dissolving CuQ2 and TCNQ in chloroform by evaporation of the solution at ambient conditions. We investigated about crystal structure and morphological change properties. We proclaim that this phenomenon is solid phase transition to Form I from Form II, it is caused by pressure on the crystal face (001) of Form II and the crystal expansion direction is the side face (100). We take note of the common structure between polymorph and explain that this transition occurs by the structure like dominoes falling. We obtained a correlation between molecular level structure change and macroscopic shape changes.

GROWTH MODE AND MODIFICATION OF GRAPHITE IN CAST IRON MELT

Using liquid quenching technique,the change of growth mode of graphite in cast iron melt was analysed.Based on the interface structure theory of crystal growth,the concept of multiplication of spiral growth steps was advanced and two basic multiplication models were given.It was proposed that multiplication of spiral steps is responsible for the change of growth mode of graphite in cast iron melt.The modifying elements such as Ce promote multiplication of spiral steps,which is regarded as the core of modification.Origination of screw dislocation and branch of the sector blocks in radius direction,both of which are essential to spheroidization of graphite in the melt,are caused by multiplication of spiral steps:and so is thickening of graphite plates.

CRYSTALLIZATION AND MORPHOLOGY OF STAR-SHAPED POLYETHYLENOXYDE-b-POLYCAPROLACTONE UNDER HIGH PRESSURE CARBON DIOXIDE

Atomic force microscopy （AFM）, wide-angle X-ray diffraction （WAXD） and differential scanning calorimetry are used to analyze the crystallization morphology and melting behavior of 4-arm PEO-b-PCL under high-pressure CO2. It is demonstrated that CO2 has certain effect on the melting and crystallization behavior of the samples. After crystallization under CO2 at 4 MPa, spherulites with concentric ring-banded structure are formed which are composed of crystals with periodic thickness variation, and the band distance decreases with increasing treatment pressure. Due to the plasticization effect of CO2, depression of the melting temperature is observed with sorption of CO2 in polymers.

Synthesis and Analysis of Tm^(3+) Doped YF_3 Upconversion Luminescent Nano-materials

Upconversion （UC） phosphor Tm3＋ doped YF3 nano-erystals were prepared by hydrothermal method under different conditions and characterized by Field Transmission electron microscopy （TEM）, Scanning electron microscopy （SEM） and X-ray diffraction （XRD）. Their UC luminescence properties were studied by fluorescence spectrophotometer with 980 nm diode laser excitation, and impact of different grain sizes and morphology on the UC luminescence intensity was discussed. The fluorescence decay lifetime was calculated by Multi-exponential function fitting method. Results show that UC emission intensity was enhanced with the reduction of grain size, and the decay lifetime is 0.60 us.

Undercooling and solidification of Ni_(77)P_(23) alloy in a 52-m drop tube

This paper applies techniques of containerless processing, drop tube and glass fluxing, to undercool and solidify Ni77P23 alloys. Different diameter spheres were collected at the bottom of a 52-m long drop tube. Both crystalline and amorphous phase were formed in various size specimens due to the different cooling rate. The variation of partial undercooling with bulk undercooling is calculated for the Ni77P23 alloys. The deep undercooling and rapid solidification behaviour of Ni77P23 melts has been analysed with respect to microstructure formation and transition during fluxing and 52-m drop process of undercooled melts.

Preparation of tetrapod-like ZnO whiskers from waste hot dipping zinc

Large and uniform tetrapod-like ZnO whiskers （T-ZnO） were prepared from waste hot dipping zinc by vapor oxidation and examined by means of X-ray diffraction and ICP-AES analysis and scanning electron microscope. The products are pure hexagonal wurtzite crystals with tetrapod shape and edge size of center body 56 μm and needle length of 100130 μm. The size and shape of ZnO particles are fully controlled by the growth conditions and T-ZnO can be obtained only at 8501 000 ℃ and total gas flow rate ranging from 40 to 250 L·h-1 in which the size of the T-ZnO particles varies slightly with temperature. The process of the formation of T-ZnO is that T-ZnO may nucleate at the initial stage with a complete tetrapod shape and develop to the large size, but not the process of （preferential） growth of octahedral nuclei and subsequent growth of the needles. The experiment presents a new method to prepare T-ZnO economically by using the waste hot dipping zinc.

Growth Habit of the Basic Oxysulfate Magnesium Whisker

The growth habit of the basic magnesium oxysulfate whisker was investigated based on the theoreticalmodelof anion coordination polyhedron growth units.It is found that typicalbasic magnesium oxysulfate whisker growth is consistent with anion tetrahedralcoordination incorporation rules.The growth units of basic magnesium oxysulfate whiskers are [Mg-（OH）_4]^（2-） and HSO_4^-.[Mg-（OH）_4]^（2-） is the favorable growth unit and whisker growth is in the direction of the [Mg-（OH）_4]^（2-） combination.A plurality of [Mg-（OH）_4]^（2-） s combine and become a larger dimensionalgrowth unit in a one-dimensionaldirection.Then HSO_4^- and larger dimensionalgrowth units connect as basic magnesium sulfate whiskers,according to the structuralcharacteristics of the basic magnesium sulfate whisker,which can guide the synthesis of magnesium hydroxide whisker.

Analysis of the induction of the myelin basic protein binding to the plasma membrane phospholipid monolayer

Myelin basic protein（MBP） is an essential structure involved in the generation of central nervous system（CNS）myelin.Myelin shape has been described as liquid crystal structure of biological membrane.The interactions of MBP with monolayers of different lipid compositions are responsible for the multi-lamellar structure and stability of myelin.In this paper,we have designed MBP-incorporated model lipid monolayers and studied the phase behavior of MBP adsorbed on the plasma membrane at the air/water interface by thermodynamic method and atomic force microscopy（AFM）.By analyzing the pressure–area（π–A） and pressure–time（π–T） isotherms,univariate linear regression equation was obtained.In addition,the elastic modulus,surface pressure increase,maximal insertion pressure,and synergy factor of monolayers were detected.These parameters can be used to modulate the monolayers binding of protein,and the results show that MBP has the strongest affinity for 1,2-dipalmitoyl-sn-glycero-3-phosphoserine（DPPS） monolayer,followed by DPPC/DPPS mixed and1,2-dipalmitoyl-sn-glycero-3-phospho-choline（DPPC） monolayers via electrostatic and hydrophobic interactions.AFM images of DPPS and DPPC/DPPS mixed monolayers in the presence of MBP（5 n M） show a phase separation texture at the surface pressure of 20 m N/m and the incorporation of MBP put into the DPPC monolayers has exerted a significant effect on the domain structure.MBP is not an integral membrane protein but,due to its positive charge,interacts with the lipid head groups and stabilizes the membranes.The interaction between MBP and phospholipid membrane to determine the nervous system of the disease has a good biophysical significance and medical value.

Interfacial evolution of a spherical particle in a uniaximal straining flow

The growth behavior of a spherical particle in undercooled melt,affected by uniaxial straining flows,is studied.The analytical solution obtained by the matched asymptotic expansion method shows that the uniaxial straining flow effect results in higher local growth rate near the surface where the flow comes in and lower local growth rate near the surface where the flow goes out,and that the uniaxial straining flow causes an initially spherical particle to evolve into an oblate spheroid.