Self-Assembly of Silica Nanoparticles at Water–Hydrocarbon Interfaces: Insights from In Operando Small-Angle X-ray Scattering Measurements and Molecular Dynamics Simulations

Microvoids have been observed in a-Si:H as demonstrated by small angle X-ray scattering. We have studied the structural properties of these microvoids with molecular dynamics simulations. Using molecular dynamics simulations with classical potentials, we have created microvoids by removing Si and H atoms from a computer generated a-Si:H network. The internal surfaces of the microvoids were passivated with additional H atoms and the microvoids were fully relaxed. Microvoids over a limited range of sizes (5-90 missing atoms) were examined. We obtained a relaxed microvoid structure with no dangling bonds for a microvoid with 17 missing atoms, whereas other sizes examined produced less relaxed models with short H-H distances at the microvoid surface. The strains near the microvoid surface are described. The microvoid model was stable to local excitations on weak bonds in the vicinity of the microvoid.

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How does growth hormone releasing hexapeptide self-assemble in nanotubes?

Soft Matter ◽

10.1039/c4sm01693a ◽

2014 ◽

Vol 10 (46) ◽

pp. 9260-9269 ◽

Cited By ~ 3

Author(s):

Héctor Santana ◽

Cesar L. Avila ◽

Ingrid Cabrera ◽

Rolando Páez ◽

Viviana Falcón ◽

...

Keyword(s):

Electron Microscopy ◽

Molecular Dynamics ◽

Growth Hormone ◽

Molecular Dynamics Simulations ◽

Small Angle ◽

X Ray ◽

X Ray Scattering ◽

Hollow Cylinders ◽

Dynamics Simulations ◽

Ray Scattering

Growth hormone releasing peptide-6 self-assembles into long hollow-cylinders, as evidenced by electron microscopy, small-angle X-ray scattering and molecular dynamics simulations.

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The Detailed Scattering Density Profile Model of Pg Bilayers as Determined by Molecular Dynamics Simulations, and Small-Angle Neutron and X-ray Scattering Experiments

Biophysical Journal ◽

10.1016/j.bpj.2011.11.2764 ◽

2012 ◽

Vol 102 (3) ◽

pp. 504a-505a ◽

Cited By ~ 1

Author(s):

Norbert Kucerka ◽

Bryan Holland ◽

Jianjun Pan ◽

Frederick A. Heberle ◽

Chris G. Gray ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Density Profile ◽

Small Angle ◽

X Ray ◽

Profile Model ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Ray Scattering

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Combination of coarse-grained molecular dynamics simulations and small-angle X-ray scattering experiments

Biophysics and Physicobiology ◽

10.2142/biophysico.16.0_377 ◽

2019 ◽

Vol 16 (0) ◽

pp. 377-390

Author(s):

Toru Ekimoto ◽

Yuichi Kokabu ◽

Tomotaka Oroguchi ◽

Mitsunori Ikeguchi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Small Angle ◽

Coarse Grained ◽

X Ray ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Coarse Grained Molecular Dynamics ◽

Ray Scattering

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X-ray Scattering Measurements of the Ag(111) Surface Thermal Expansion

MRS Proceedings ◽

10.1557/proc-678-ee9.3.1 ◽

2001 ◽

Vol 678 ◽

Author(s):

Cristian E. Botez ◽

William C. Elliott ◽

Paul F. Miceli ◽

Peter W. Stephens

Keyword(s):

Molecular Dynamics ◽

Thermal Expansion ◽

Molecular Dynamics Simulations ◽

Temperature Interval ◽

X Ray Diffraction ◽

X Ray ◽

X Ray Scattering ◽

Scattering Measurements ◽

The One ◽

Dynamics Simulations

AbstractWe have used synchrotron X-ray diffraction to study the thermal expansion of the Ag(111) surface. Throughout the temperature interval between 300 and 1100K, we observed that the separation between the first and the second atomic layers at the surface, 12 d, differs from its bulk counterpart, d, by less than 1%, indicating that the thermal expansion at the surface is similar to the one in the bulk. This result represents the first experimental confirmation of the predictions from molecular dynamics simulations, which indicate a small enhancement of the anharmonic effects at this surface.

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