Modeling of crystal nucleation and growth in athermal polymers: self-assembly of layered nano-morphologies

Soft Matter ◽  
2010 ◽  
Vol 6 (10) ◽  
pp. 2160 ◽  
Author(s):  
Nikos Ch. Karayiannis ◽  
Katerina Foteinopoulou ◽  
Cameron F. Abrams ◽  
Manuel Laso
Keyword(s):  
Self Assembly ◽  
Nucleation And Growth ◽  
Crystal Nucleation

scholarly journals Millimeter-Sized Metal-Organic Framework Single Crystals without Inversion Symmetry: Controlled Growth and Self-Assembly Mechanism

2020 ◽  
Author(s):  
Juan Manuel Garcia Garfido ◽  
javier enriquez ◽  
Ignacio Chi-Duran ◽  
Ivam Jara ◽  
Leonardo Vivas ◽  
...  
Keyword(s):  
Single Crystals ◽  
Self Assembly ◽  
Metal Organic Framework ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Ex Situ ◽  
External Control ◽  
Controlled Growth ◽  
Metal Organic ◽  
Organic Framework

The controllable growth of non-centrosymmetric metal organic framework (MOF) beyond the conventional micrometer crystal dimensions would represent an enabling step in the development of MOF-based devices for coherent nonlinear optics. This goal has been elusive so far, as MOF crystal typical self-assemble under metastable synthesis conditions that have several competing crystallization pathways open, and only a modest amount of external control over the crystal nucleation and growth rates is currently possible. We overcome some of these issues and achieve the controlled growth of large single crystals of the non-centrosymmetric MOF Zn(3-ptz)<sub>2</sub>, with surface areas of up to 25 mm<sup>2</sup> in 24 hours, in a single solvothermal reaction with <i>in-situ</i> ligand formation. No additional growth steps are necessary. We carry out a mechanistic study to unravel the reaction steps leading to the self-assembly of Zn(3-ptz)<sub>2</sub> crystals, by identifying and isolating several intermediate crystal structures that directly connect with the target MOF, and reversibly interconverting between them. We identify the synthesis parameters that control the size and morphology of our target MOF crystal and model its nucleation and growth kinetics using <i>ex-situ</i> image processing data. Our work is a step forward is understanding and controlling the factors that stabilize the growth of high-quality MOF crystals with sizes that are relevant for coherent optics, thus untapping possible applications of metal-organic frameworks in classical and quantum communication technology.

scholarly journals Millimeter-Sized Metal-Organic Framework Single Crystals without Inversion Symmetry: Controlled Growth and Self-Assembly Mechanism

2020 ◽  
Author(s):  
Juan Manuel Garcia Garfido ◽  
javier enriquez ◽  
Ignacio Chi-Duran ◽  
Ivam Jara ◽  
Leonardo Vivas ◽  
...  
Keyword(s):  
Single Crystals ◽  
Self Assembly ◽  
Metal Organic Framework ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Ex Situ ◽  
External Control ◽  
Controlled Growth ◽  
Metal Organic ◽  
Organic Framework

The controllable growth of non-centrosymmetric metal organic framework (MOF) beyond the conventional micrometer crystal dimensions would represent an enabling step in the development of MOF-based devices for coherent nonlinear optics. This goal has been elusive so far, as MOF crystal typical self-assemble under metastable synthesis conditions that have several competing crystallization pathways open, and only a modest amount of external control over the crystal nucleation and growth rates is currently possible. We overcome some of these issues and achieve the controlled growth of large single crystals of the non-centrosymmetric MOF Zn(3-ptz)<sub>2</sub>, with surface areas of up to 25 mm<sup>2</sup> in 24 hours, in a single solvothermal reaction with <i>in-situ</i> ligand formation. No additional growth steps are necessary. We carry out a mechanistic study to unravel the reaction steps leading to the self-assembly of Zn(3-ptz)<sub>2</sub> crystals, by identifying and isolating several intermediate crystal structures that directly connect with the target MOF, and reversibly interconverting between them. We identify the synthesis parameters that control the size and morphology of our target MOF crystal and model its nucleation and growth kinetics using <i>ex-situ</i> image processing data. Our work is a step forward is understanding and controlling the factors that stabilize the growth of high-quality MOF crystals with sizes that are relevant for coherent optics, thus untapping possible applications of metal-organic frameworks in classical and quantum communication technology.

scholarly journals Molecular Dynamics Simulations of Crystal Nucleation near Interfaces in Incompatible Polymer Blends

Polymers ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 347
Author(s):  
Wenlin Zhang ◽  
Lingyi Zou
Keyword(s):  
Molecular Dynamics ◽  
Polymer Blends ◽  
Md Simulations ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Crystalline Order ◽  
Mobile Species ◽  
Deep Supercooling ◽  
Crystallizable Polymer ◽  
Dynamics Simulations

We apply molecular dynamics (MD) simulations to investigate crystal nucleation in incompatible polymer blends under deep supercooling conditions. Simulations of isothermal nucleation are performed for phase-separated blends with different degrees of incompatibility. In weakly segregated blends, slow and incompatible chains in crystallizable polymer domains can significantly hinder the crystal nucleation and growth. When a crystallizable polymer is blended with a more mobile species in interfacial regions, enhanced molecular mobility leads to the fast growth of crystalline order. However, the incubation time remains the same as that in pure samples. By inducing anisotropic alignment near the interfaces of strongly segregated blends, phase separation also promotes crystalline order to grow near interfaces between different polymer domains.

scholarly journals Crystal nucleation and growth kinetics of NaF in photo-thermo-refractive glass

2013 ◽  
Vol 378 ◽  
pp. 115-120 ◽  
Author(s):  
I. Dyamant ◽  
A.S. Abyzov ◽  
V.M. Fokin ◽  
E.D. Zanotto ◽  
J. Lumeau ◽  
...  
Keyword(s):  
Growth Kinetics ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Kinetics Of

scholarly journals Revealing the Roles of Desolvation and Molecular Self-Assembly in Crystal Nucleation from Solution: Benzoic and p-Aminobenzoic Acids

2014 ◽  
Vol 14 (5) ◽  
pp. 2689-2696 ◽  
Author(s):  
R. A. Sullivan ◽  
R. J. Davey ◽  
G. Sadiq ◽  
G. Dent ◽  
K. R. Back ◽  
...  
Keyword(s):  
Self Assembly ◽  
Crystal Nucleation ◽  
Aminobenzoic Acids

scholarly journals Directed nucleation and growth by balancing local supersaturation and substrate/nucleus lattice mismatch

2018 ◽  
Vol 115 (14) ◽  
pp. 3575-3580 ◽  
Author(s):  
L. Li ◽  
A. J. Fijneman ◽  
J. A. Kaandorp ◽  
J. Aizenberg ◽  
W. L. Noorduin
Keyword(s):  
Self Assembly ◽  
Lattice Mismatch ◽  
Barium Carbonate ◽  
Growth Direction ◽  
Nucleation And Growth ◽  
Advanced Materials ◽  
Carbonate Concentration ◽  
Nucleation Barrier ◽  
Simultaneous Control ◽  
Local Supersaturation

Controlling nucleation and growth is crucial in biological and artificial mineralization and self-assembly processes. The nucleation barrier is determined by the chemistry of the interfaces at which crystallization occurs and local supersaturation. Although chemically tailored substrates and lattice mismatches are routinely used to modify energy landscape at the substrate/nucleus interface and thereby steer heterogeneous nucleation, strategies to combine this with control over local supersaturations have remained virtually unexplored. Here we demonstrate simultaneous control over both parameters to direct the positioning and growth direction of mineralizing compounds on preselected polymorphic substrates. We exploit the polymorphic nature of calcium carbonate (CaCO3) to locally manipulate the carbonate concentration and lattice mismatch between the nucleus and substrate, such that barium carbonate (BaCO3) and strontium carbonate (SrCO3) nucleate only on specific CaCO3 polymorphs. Based on this approach we position different materials and shapes on predetermined CaCO3 polymorphs in sequential steps, and guide the growth direction using locally created supersaturations. These results shed light on nature’s remarkable mineralization capabilities and outline fabrication strategies for advanced materials, such as ceramics, photonic structures, and semiconductors.

Membrane-protein crystals for neutron diffraction

2018 ◽  
Vol 74 (12) ◽  
pp. 1208-1218 ◽  
Author(s):  
Thomas Lykke-Møller Sørensen ◽  
Samuel John Hjorth-Jensen ◽  
Esko Oksanen ◽  
Jacob Lauwring Andersen ◽  
Claus Olesen ◽  
...  
Keyword(s):  
Membrane Proteins ◽  
Neutron Diffraction ◽  
Membrane Protein ◽  
Neutron Source ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Protein Crystals ◽  
Macromolecular Crystallography ◽  
Transport Mechanisms ◽  
Potential Impact

Neutron macromolecular crystallography (NMX) has the potential to provide the experimental input to address unresolved aspects of transport mechanisms and protonation in membrane proteins. However, despite this clear scientific motivation, the practical challenges of obtaining crystals that are large enough to make NMX feasible have so far been prohibitive. Here, the potential impact on feasibility of a more powerful neutron source is reviewed and a strategy for obtaining larger crystals is formulated, exemplified by the calcium-transporting ATPase SERCA1. The challenges encountered at the various steps in the process from crystal nucleation and growth to crystal mounting are explored, and it is demonstrated that NMX-compatible membrane-protein crystals can indeed be obtained.

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