How do non-covalent complexes dissociate in droplets? A case study of the desolvation of dsDNA from a charged aqueous nanodrop

2015 ◽  
Vol 17 (38) ◽  
pp. 25550-25562 ◽  
Author(s):  
Mahmoud Sharawy ◽  
Styliani Consta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Methods ◽  
Desolvation Mechanism

We present the desolvation mechanism of a double-stranded oligodeoxynucleotide (dsDNA) from an aqueous nanodrop studied by using atomistic molecular dynamics methods.

Microstructure evolution and plastic deformation of Ni47Co53 alloy under tension

CrystEngComm ◽  
2022 ◽  
Author(s):  
ruibo ma ◽  
Lili Zhou ◽  
Yong-Chao Liang ◽  
Ze-an Tian ◽  
Yun-Fei Mo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Rapid Solidification ◽  
Microstructural Evolution ◽  
Microstructure Evolution ◽  
Cooling Rates ◽  
Solidification Processes ◽  
Molecular Dynamics Methods

To investigate microstructural evolution and plastic deformation under tension conditions, the rapid solidification processes of Ni47Co53 alloy are first simulated by molecular dynamics methods at cooling rates of 1011, 1012...

Non-Equilibrium Properties of Au-Pd Nanoparticles

2011 ◽  
Vol 172-174 ◽  
pp. 670-675 ◽  
Author(s):  
Ivailo S. Atanasov ◽  
Marc Hou
Keyword(s):  
Molecular Dynamics ◽  
Low Temperatures ◽  
Pd Nanoparticles ◽  
Core Shell ◽  
Embedded Atom ◽  
Cluster Morphology ◽  
Pd Clusters ◽  
Atom Potential ◽  
The Way

We address the question of the evolution of a nanostructured system in a metastable state to equilibrium. To this purpose, we use the case study of the transition of an AucorePdshell nanoalloy cluster containing up to about 600 atoms toward the equilibrium Au segregated configuration. We start from a molecular dynamics approach with an embedded atom potential. The way the transition develops at low temperatures is found to be very sensitive to the cluster morphology and the way energy is exchanged with the environment. The transition of icosahedral inverse core-shell Au-Pd clusters is predicted to nucleate locally at the surface contrary to clusters with other morphologies, and starting at lower temperatures compared to them.

Sign in / Sign up

Export Citation Format

Share Document