ZIF-8 nano confined protein-titanocene complex core-shell MOFs for efficient therapy of Neuroblastoma: Optimization, molecular dynamics and toxicity studies

2021 ◽  
Vol 178 ◽  
pp. 444-463
Author(s):  
Sanjay Kulkarni ◽  
Abhijeet Pandey ◽  
Ajinkya Nitin Nikam ◽  
Shivanand H. Nannuri ◽  
Sajan Daniel George ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Core Shell ◽  
Toxicity Studies ◽  
Complex Core

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.

scholarly journals Molecular dynamics study on the formation of self-organized core/shell structures in the Pb alloy at the nanoscale

RSC Advances ◽  
2017 ◽  
Vol 7 (84) ◽  
pp. 53509-53515 ◽  
Author(s):  
Tao Li ◽  
ZhiChao Wang ◽  
YunRui Duan ◽  
Jie Li ◽  
Hui Li
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Shell Structures ◽  
Core Shell ◽  
Self Organized ◽  
Core Shell Structure

An abnormal self-organized core/shell structure is formed in the liquid Al–Pb alloy, which can be controlled by confined conditions.

scholarly journals Surface-Sandwich Segregation Phenomena in Bimetallic Ag-Ni and Pd-Ni Nanoparticles: A Molecular Dynamics Study

2009 ◽  
Vol 289-292 ◽  
pp. 657-664 ◽  
Author(s):  
Elena V. Levchenko ◽  
Alexander V. Evteev ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Ni Nanoparticles ◽  
The Core ◽  
Mutual Solid Solubility ◽  
Segregation Phenomenon ◽  
Core Shell Structure ◽  
Initial Crystal

By molecular dynamics simulation it is shown that interdiffusion in the initial f.c.c. Ag-core ( 28 at. %) – Ni-shell ( 72 at. %) and Ni-core ( 34 at. %) – Pd-shell ( 66 at. %) nanoparticles can lead to surface–sandwich segregation. It is observed that there is a separation of the initial Ag-Ni core-shell structure into Ag-core – Ni-intermediate shell – Ag-disperse surface monolayer. The initial crystal Ni-Pd core-shell structure transforms to the core of a non-crystalline Pd-rich solid solution with quite strongly developed icosahedral short-range order, which is covered by a surface–sandwich shell, where Ni atoms are located in the centres of interpenetrating icosahedra of a subsurface Kagomé net layer while the Pd atoms occupy the vertices of the icosahedra and cover this Ni layer from inside and outside. We demonstrate that under certain conditions a surface–sandwich segregation phenomenon at the nanoscale can be observed in systems with completely different phase diagrams in the bulk states: in systems displaying the extremely low mutual solubility as in the Ag-Ni system, or in systems exhibiting a continuous mutual solid solubility like the Pd-Ni system.

Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions

2017 ◽  
Vol 19 (25) ◽  
pp. 16681-16692 ◽  
Author(s):  
Katerina S. Karadima ◽  
Vlasis G. Mavrantzas ◽  
Spyros N. Pandis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Organic Compound ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Local Concentration ◽  
Atmospheric Conditions ◽  
Aerosol Nanoparticles

MD simulations predicted core–shell or partially engulfed morphologies (depending on the type of the organic compound present) in multicomponent aerosol nanoparticles.

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