Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles

2009 ◽  
Vol 603 (3) ◽  
pp. 445-454 ◽  
Author(s):  
Thomas D. Daff ◽  
Iman Saadoune ◽  
Isabelle Lisiecki ◽  
Nora H. de Leeuw
Keyword(s):  
Computer Simulations ◽  
Atomic Structure ◽  
Nano Particles ◽  
Melting Behaviour ◽  
Copper Surfaces

scholarly journals Structures and properties of phosphate-based bioactive glasses from computer simulation: a review

2017 ◽  
Vol 5 (27) ◽  
pp. 5297-5306 ◽  
Author(s):  
Jamieson K. Christie ◽  
Richard I. Ainsworth ◽  
Sergio E. Ruiz Hernandez ◽  
Nora H. de Leeuw
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Atomic Structure ◽  
Phosphate Glasses ◽  
Structure And Properties ◽  
Bioactive Glasses ◽  
Structures And Properties

Computer simulations have enabled breakthroughs in understanding the connections between the atomic structure and properties of bioactive phosphate glasses.

scholarly journals Computer Simulations of the Interactions Between Cationic and Anionic Lipids in Lipid Nano Particles for Drug Delivery

2012 ◽  
Vol 102 (3) ◽  
pp. 396a
Author(s):  
Elham Afshinmanesh ◽  
Svetlana Baoukina ◽  
Eduardo Mendez-Villuendas ◽  
D. Peter Tieleman
Keyword(s):  
Drug Delivery ◽  
Computer Simulations ◽  
Nano Particles ◽  
Anionic Lipids

Analysis of pure tilt grain boundary in silicon by Fresnel fringe technique

1991 ◽  
Vol 49 ◽  
pp. 1002-1003
Author(s):  
K. Das Chowdhury ◽  
M. J. Kim ◽  
Y. L. Chen ◽  
R. W. Carpenter
Keyword(s):  
Grain Boundary ◽  
Computer Simulations ◽  
Spatial Resolution ◽  
Atomic Structure ◽  
High Spatial Resolution ◽  
Dark Field ◽  
Fringe Contrast ◽  
The Mean ◽  
Tilt Grain Boundary ◽  
Interfacial Films

One of the main emphases of research on interfaces is to characterize them both structurally and chemically. The atomic structure of interfaces and the existence of thin interfacial glassy phases are being investigated mainly by HREM imaging methods. In addition, a few other methods including dark field diffuse imaging and Fresnel Fringe techniques have been developed to identify the interfacial films and quantify their width. Fresnel fringe profiles from the interface images have been used to deduce the mean inner potential of thin interfacial films. In our research the Fresnel fringe contrast behavior of a tilt grain boundary in silicon whose structure and chemistry were previously characterized by HREM and high spatial resolution AEM was analyzed by comparing the experimental Fresnel fringe profiles with computer simulations of these images.

Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt–Ru nanoalloy catalysts

Nanoscale ◽  
2015 ◽  
Vol 7 (17) ◽  
pp. 8122-8134 ◽  
Author(s):  
Binay Prasai ◽  
Yang Ren ◽  
Shiyao Shan ◽  
Yinguang Zhao ◽  
Hannah Cronk ◽  
...  
Keyword(s):  
Functional Properties ◽  
Computer Simulations ◽  
3D Modeling ◽  
Atomic Structure ◽  
Metallic Nanoparticles ◽  
Total Scattering ◽  
Structure Properties

Total scattering coupled to 3D modeling resolves 3D atomic structure of metallic NPs providing clues to optimizing their functional properties.

scholarly journals Critical adsorption of polyelectrolytes onto charged Janus nanospheres

2014 ◽  
Vol 16 (29) ◽  
pp. 15539-15550 ◽  
Author(s):  
Sidney J. de Carvalho ◽  
Ralf Metzler ◽  
Andrey G. Cherstvy
Keyword(s):  
Monte Carlo ◽  
Computer Simulations ◽  
Nano Particles ◽  
Polyelectrolyte Adsorption

The conditions of critical polyelectrolyte adsorption onto spherical charged Janus nano-particles are exploited by Monte-Carlo computer simulations and theoretically.

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