Glass-forming ability and atomic-level structure of the ternary Ag–Ni–Zr metallic glasses studied by molecular dynamics simulations

2011 ◽  
Vol 109 (5) ◽  
pp. 053505 ◽  
Author(s):  
Dai Ye ◽  
Li Jiahao ◽  
Liu Baixin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metallic Glasses ◽  
Level Structure ◽  
Glass Forming Ability ◽  
Atomic Level ◽  
Glass Forming ◽  
Dynamics Simulations

scholarly journals Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

2019 ◽  
Vol 21 (1) ◽  
pp. 1-31 ◽  
Author(s):  
Lindong Weng ◽  
Shannon L. Stott ◽  
Mehmet Toner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Motion ◽  
State Of The Art ◽  
Level Structure ◽  
Cost Effective ◽  
Atomic Level ◽  
Computational Research ◽  
Dynamics Simulations ◽  
Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

Local Atomic Arrangements of Pd-Based Bulk Metallic Glasses of the Metal-Metalloid Type Demonstrated by Molecular Dynamics Simulations

2010 ◽  
Vol 654-656 ◽  
pp. 1038-1041
Author(s):  
Akira Takeuchi ◽  
Akihisa Inoue
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glasses ◽  
Md Simulations ◽  
Glass Forming Ability ◽  
Plastic Crystal ◽  
Glass Forming ◽  
Universal Feature ◽  
Crystal Model ◽  
Packed Structure ◽  
Dynamics Simulations

Molecular dynamics (MD) simulations based on a plastic crystal model (PCM) were performed for a Pd0.4Ni0.4P0.2 alloy in Metal-Metalloid (M-MLD) type of bulk metallic glass (BMG). Two kinds of clusters of cubeoctahedron capped with four half-octahedra and trigonal prism were used as initial atomic arrangements of the Pd0.4Ni0.4P0.2 alloy. Random rotations of clusters around their centers of gravity and subsequent structural relaxation vitrified the alloy. The high glass-forming ability of the Pd0.4Ni0.4P0.2 alloy is due to the critically-percolated, cluster-packed structure that is a universal feature for both M-MLD and M-M types of BMGs.

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