Crystal Nucleation and Growth in Large Clusters of SeF6from Molecular Dynamics Simulations

2000 ◽  
Vol 104 (41) ◽  
pp. 9328-9336 ◽  
Author(s):  
Yaroslav Chushak ◽  
Lawrence S. Bartell
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Dynamics Simulations ◽  
Large Clusters

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.

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

2009 ◽  
Vol 311 (16) ◽  
pp. 4034-4043 ◽  
Author(s):  
Neyda Baguer ◽  
Violeta Georgieva ◽  
Lazaro Calderin ◽  
Ilian T. Todorov ◽  
Sake Van Gils ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Zno Thin Films ◽  
Dynamics Simulations

Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations

2019 ◽  
Vol 21 (4) ◽  
pp. 1656-1670 ◽  
Author(s):  
Itziar Zubieta ◽  
Miguel Vázquez del Saz ◽  
Pablo Llombart ◽  
Carlos Vega ◽  
Eva G. Noya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Spheres ◽  
Crystal Nucleation ◽  
Brute Force ◽  
Dynamics Simulations

Crystal nucleation of repulsive hard-dumbbells from the sphere to the two tangent spheres limit is investigated at moderately high metastability by brute-force molecular dynamics simulations.

scholarly journals Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5607-5616 ◽  
Author(s):  
Song Liu ◽  
Jeffrey Comer ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Domain Structure ◽  
Hexagonal Boron Nitride ◽  
Nucleation And Growth ◽  
Functional Material ◽  
Nickel Substrates ◽  
Dynamics Simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material.

Molecular dynamics simulations of sputtering of organic overlayers by slow, large clusters

2008 ◽  
Vol 255 (4) ◽  
pp. 841-843 ◽  
Author(s):  
L. Rzeznik ◽  
B. Czerwinski ◽  
B.J. Garrison ◽  
N. Winograd ◽  
Z. Postawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Large Clusters

Following the Crystal Growth of Anthradithiophenes through Atomistic Molecular Dynamics Simulations and Graph Characterization

2022 ◽  
Author(s):  
Sean M. Ryno ◽  
Ramin Noruzi ◽  
Chamikara Karunasena ◽  
Balaji Sesha Sarath Pokuri ◽  
Shi Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Building Blocks ◽  
Nucleation And Growth ◽  
Distinctive Features ◽  
Molecular Building Blocks ◽  
Dynamics Simulations

While organic semiconductors (OSC) offer distinctive features for several electronic and optical technologies, questions remain as to how the chemistries of the molecular building blocks impact material nucleation and growth...

Sign in / Sign up

Export Citation Format

Share Document