Crystal morphology prediction of energetic materials grown from solution: insights into the accurate calculation of attachment energies

CrystEngComm ◽  
2019 ◽  
Vol 21 (33) ◽  
pp. 4910-4917 ◽  
Author(s):  
Yingzhe Liu ◽  
Shiyao Niu ◽  
Weipeng Lai ◽  
Tao Yu ◽  
Yiding Ma ◽  
...  
Keyword(s):  
Crystal Growth ◽  
Energetic Materials ◽  
Crystal Morphology ◽  
Energy Model ◽  
Growth Morphology ◽  
Accurate Calculation ◽  
Attachment Energy

Reasonable modifications to the attachment energy model were made for accurately predicting the crystal growth morphology of energetic materials in solution.

Crystal growth, morphology, structure, and properties of HNaMP2O7 crystals where M = Co and Ni

1994 ◽  
Vol 9 (6) ◽  
pp. 1519-1525 ◽  
Author(s):  
K. Byrappa ◽  
Umesh B.V. Dutt ◽  
A. Clearfield ◽  
Damodara M. Poojary
Keyword(s):  
Crystal Structure ◽  
Crystal Growth ◽  
Hydrothermal Method ◽  
Growth Process ◽  
Crystal Morphology ◽  
Structure And Properties ◽  
Growth Morphology ◽  
Solute Interaction

The HNaMP2O7 (where M = Co and Ni) new Na+ superionic pyrophosphates were obtained by the hydrothermal method at lower PT conditions (T = 250 °C, P = 100 atm). The solubility, complexation with reference to the solvent-solute interaction, and the growth process have been studied in detail. A new investigation on the crystal structure of these compounds showed that the title compounds do not contain Zr as reported previously. The crystal morphology and properties have also been studied.

Study on Kinetic Competitions of Crystal Growth

2013 ◽  
Vol 690-693 ◽  
pp. 1788-1791
Author(s):  
Tao He
Keyword(s):  
Crystal Growth ◽  
Crystal Morphology ◽  
Film Growth ◽  
Axiomatic Approach ◽  
Growth Mechanisms ◽  
Growth Morphology ◽  
Growth Processes ◽  
Full Generality ◽  
Stages Of Growth ◽  
Key Issues

One of the key issues is in crystal growth technologies is control of crystal morphology. This paper attends to understand film growth in its full generality is to propose a growth law, and it is capable of describing all types of growth mechanisms and determining the growth morphology at different stages of growth. We refer to an axiomatic approach to identify the important scaling in growth processes. One way to determine which processes dominate the competition is to form dimensionless parameters which embody the competitions between pairs of kinetic processes.

A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59784-59793 ◽  
Author(s):  
Qiangli Zhao ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Wenliang Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Crystal Morphology ◽  
Energy Model ◽  
Solvent Selectivity ◽  
Dynamics Simulations ◽  
Attachment Energy

The crystal morphology of FOX-7 in different solvents was investigated via molecular dynamics simulations.

A study of Solvent and Antisolvent Influence on the Crystal Morphology of ϵ‐CL‐20 by a Modified Attachment Energy Model

2020 ◽  
Vol 45 (7) ◽  
pp. 1117-1128 ◽  
Author(s):  
Li Zhao ◽  
Jing Li ◽  
Jinxuan He ◽  
Peicheng Luo ◽  
Liangwei Shi ◽  
...  
Keyword(s):  
Crystal Morphology ◽  
Energy Model ◽  
Attachment Energy

scholarly journals Synthesis of magnesium carbonate hydrate from natural talc

2020 ◽  
Vol 18 (1) ◽  
pp. 951-961
Author(s):  
Qiuju Chen ◽  
Tao Hui ◽  
Hongjuan Sun ◽  
Tongjiang Peng ◽  
Wenjin Ding
Keyword(s):  
Crystal Structure ◽  
Particle Size ◽  
Crystal Growth ◽  
Crystal Morphology ◽  
Magnesium Carbonate ◽  
Organic Additives ◽  
X Ray Diffraction ◽  
Morphological Transformation ◽  
X Ray ◽  
Carbonation Process

AbstractVarious morphologies of magnesium carbonate hydrate had been synthesized without using any organic additives by carefully adjusting the reaction temperature and time during the talc carbonation process. At lower temperatures, magnesium carbonate hydrate was prone to display needle-like morphology. With the further increase of the carbonation temperature, the sheet-like crystallites became the preferred morphology, and at higher aging temperatures, these crystallites tended to assemble into layer-like structures with diverse morphologies, such as rose-like particles and nest-like structure. The reaction time had no effect on the crystal morphology, but it affected the particle size and situation of the crystal growth. X-Ray diffraction results showed that these various morphologies were closely related to their crystal structure and compositions. The needle-like magnesium carbonate hydrate had a formula of MgCO3·3H2O, whereas with the morphological transformation from needle-like to sheet-like, rose-like, and nest-like structure, their corresponding compositions also changed from MgCO3·3H2O to 4MgCO3·Mg(OH)2·8H2O, 4MgCO3·Mg(OH)2·5H2O, and 4MgCO3·Mg(OH)2·4H2O.

Crystal growth morphology in high purity white phosphorus

1977 ◽  
Vol 37 (1) ◽  
pp. 64-68 ◽  
Author(s):  
J.D. Ayers ◽  
R.J. Schaefer ◽  
M.E. Glicksman
Keyword(s):  
Crystal Growth ◽  
High Purity ◽  
White Phosphorus ◽  
Growth Morphology

scholarly journals Ice Growth Acceleration by Antifreeze Proteins Leads to Higher Thermal Hysteresis Activity

2020 ◽  
Author(s):  
Jinzi Deng ◽  
Elana Apfelbaum ◽  
Ran Drori
Keyword(s):  
Crystal Growth ◽  
Growth Inhibition ◽  
Growth Velocity ◽  
Crystal Morphology ◽  
Thermal Hysteresis ◽  
Antifreeze Proteins ◽  
Ice Crystal ◽  
Ice Growth ◽  
Thermal Hysteresis Activity ◽  
Adsorption Rates

<p>Since some antifreeze proteins and glycoproteins (AF(G)Ps) cannot directly bind to all crystal planes, they change ice crystal morphology by minimizing the area of the crystal planes to which they cannot bind until crystal growth is halted. Previous studies found that growth along the <i>c</i>-axis (perpendicular to the basal plane, the crystal plane to which these AF(G)Ps cannot bind) is accelerated by some AF(G)Ps, while growth of other planes is inhibited. The effects of this growth acceleration on crystal morphology and on the thermal hysteresis activity are unknown to date. Understanding these effects will elucidate the mechanism of ice growth inhibition by AF(G)Ps. Using cold stages and an Infrared laser, ice growth velocities and crystal morphologies in AF(G)P solutions were measured. Three types of effects on growth velocity were found: concentration-dependent acceleration, concentration-independent acceleration, and concentration-dependent deceleration. Quantitative crystal morphology measurements in AF(G)P solutions demonstrated that adsorption rate of the proteins to ice plays a major role in determining the morphology of the bipyramidal crystal. These results demonstrate that faster adsorption rates generate bipyramidal crystals with diminished basal surfaces at higher temperatures compared to slower adsorption rates. The acceleration of growth along the <i>c</i>-axis generates crystals with smaller basal surfaces at higher temperatures leading to increased growth inhibition of the entire crystal.<a></a></p>

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