scholarly journals Correlating structural dynamics and catalytic activity of AgAu nanoparticles with ultrafast spectroscopy and all-atom molecular dynamics simulations

2018 ◽  
Vol 208 ◽  
pp. 269-286 ◽  
Author(s):  
G. F. Ferbonink ◽  
T. S. Rodrigues ◽  
D. P. dos Santos ◽  
P. H. C. Camargo ◽  
R. Q. Albuquerque ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Dynamics ◽  
Ultrafast Spectroscopy ◽  
Surface Segregation ◽  
Core Shell ◽  
Hollow Core ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Equilibrium Structures ◽  
Dynamics Simulations

Electron–phonon coupling times, equilibrium structures and surface segregation as a function of hollow core–shell AgAu nanoparticle composition.

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals Interface Characteristics of Neat Melts and Binary Mixtures of Polyethylenes from Atomistic Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 1059
Author(s):  
Sanghun Lee ◽  
Curtis W. Frank ◽  
Do Y. Yoon
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Surface Segregation ◽  
Surface Region ◽  
Polymer Chains ◽  
Methyl Groups ◽  
Free Standing ◽  
Dynamics Simulations

Molecular dynamics simulations of free-standing thin films of neat melts of polyethylene (PE) chains up to C150H302 and their binary mixtures with n-C13H28 are performed employing a united atom model. We estimate the surface tension values of PE melts from the atomic virial tensor over a range of temperatures, which are in good agreement with experimental results. Compared with short n-alkane systems, there is an enhanced surface segregation of methyl chain ends in longer PE chains. Moreover, the methyl groups become more segregated in the surface region with decreasing temperature, leading to the conclusion that the surface-segregation of methyl chain ends mainly arises from the enthalpic origin attributed to the lower cohesive energy density of terminal methyl groups. In the mixtures of two different chain lengths, the shorter chains are more likely to be found in the surface region, and this molecular segregation in moderately asymmetric mixtures in the chain length (C13H28 + C44H90) is dominated by the enthalpic effect of methyl chain ends. Such molecular segregation is further enhanced and dominated by the entropic effect of conformational constraints in the surface for the highly asymmetric mixtures containing long polymer chains (C13H28 + C150H3020). The estimated surface tension values of the mixtures are consistent with the observed molecular segregation characteristics. Despite this molecular segregation, the normalized density of methyl chain ends of the longer chain is more strongly enhanced, as compared with the all-segment density of the longer chain itself, in the surface region of melt mixtures. In addition, the molecular segregation results in higher order parameter of the shorter-chain segments at the surface and deeper persistence of surface-induced segmental order into the film for the longer chains, as compared with those in neat melt films.

An additional electron-phonon coupling enhancement for improving SERS activity by supporting core-shell Au@Ag particles on carbon nanotubes

2019 ◽  
Vol 115 (10) ◽  
pp. 101901
Author(s):  
Yue Tian ◽  
Hua Zhang ◽  
Linlin Xu ◽  
Anxin Jiao ◽  
Ming Chen ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Core Shell ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Ag Particles
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