Molecular dynamics in amorphous solids and liquids

1999 ◽  
Author(s):  
H. R. Schober
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Solids

Molecular Dynamics Study for Plastic Deformation and Elastic Properties of Amorphous Solids

2003 ◽  
Vol 2003.6 (0) ◽  
pp. 45-46
Author(s):  
Kazuhiro MATSUBARA ◽  
Yutaka KURODA ◽  
Takeshi SUNAGA ◽  
Tomoyasu AIHARA
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Elastic Properties ◽  
Amorphous Solids

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

2019 ◽  
Author(s):  
John Carpenter ◽  
Michael Gruenwald
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Crystallization Behavior ◽  
Amorphous Solids ◽  
Spontaneous Resolution ◽  
Low Energy ◽  
Coarse Grained ◽  
Chiral Molecules ◽  
Racemic Mixtures ◽  
Heterogeneous Interactions

Predicting the crystallization behavior of solutions of chiral molecules is a major challenge in the chemical sciences. In this paper, we use molecular dynamics computer simulations to study the crystallization of a family of coarse-grained models of chiral molecules with a broad range of molecular shapes and interactions. Our simulations reproduce the experimental crystallization behavior of real chiral molecules, including racemic and enantiopure crystals, as well as amorphous solids. Using efficient algorithms for the packing of shapes, we enumerate millions of low energy crystal structures for each model and analyze the thermodynamic landscape of polymorphs. In agreement with recent conjectures, our analysis shows that the ease of crystallization is largely determined by the number of competing polymorphs with low free energy. We find that this number, and hence crystallization outcomes, depend on molecular interactions in a simple way: Strongly heterogeneous interactions across molecules promote crystallization and favor the spontaneous resolution of racemic mixtures.

Effects of atomic interaction stiffness on low-temperature relaxation of amorphous solids

2016 ◽  
Vol 18 (38) ◽  
pp. 26643-26650 ◽  
Author(s):  
Y. T. Sun ◽  
J. Q. Wang ◽  
Y. Z. Li ◽  
H. Y. Bai ◽  
M. Z. Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Temperature ◽  
Amorphous Solids ◽  
Dynamics Simulation ◽  
Atomic Interaction ◽  
Temperature Relaxation

Using molecular dynamics simulation, the effect of atomic interaction stiffness on the low-temperature relaxation in amorphous solids is clarified.

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

2019 ◽  
Author(s):  
John Carpenter ◽  
Michael Gruenwald
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Crystallization Behavior ◽  
Amorphous Solids ◽  
Spontaneous Resolution ◽  
Low Energy ◽  
Coarse Grained ◽  
Chiral Molecules ◽  
Racemic Mixtures ◽  
Heterogeneous Interactions

Predicting the crystallization behavior of solutions of chiral molecules is a major challenge in the chemical sciences. In this paper, we use molecular dynamics computer simulations to study the crystallization of a family of coarse-grained models of chiral molecules with a broad range of molecular shapes and interactions. Our simulations reproduce the experimental crystallization behavior of real chiral molecules, including racemic and enantiopure crystals, as well as amorphous solids. Using efficient algorithms for the packing of shapes, we enumerate millions of low energy crystal structures for each model and analyze the thermodynamic landscape of polymorphs. In agreement with recent conjectures, our analysis shows that the ease of crystallization is largely determined by the number of competing polymorphs with low free energy. We find that this number, and hence crystallization outcomes, depend on molecular interactions in a simple way: Strongly heterogeneous interactions across molecules promote crystallization and favor the spontaneous resolution of racemic mixtures.

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