Local structural order and molecular associations in water-DMSO mixtures. Molecular dynamics study

1992 ◽  
Vol 114 (20) ◽  
pp. 7889-7896 ◽  
Author(s):  
Iosif I. Vaisman ◽  
Max L. Berkowitz
Keyword(s):  
Molecular Dynamics ◽  
Structural Order ◽  
Molecular Associations

Medium-range structural order in liquid Ni20Al80 alloy: Experimental and molecular dynamics studies

2006 ◽  
Vol 350 (5-6) ◽  
pp. 405-409 ◽  
Author(s):  
Li Wang ◽  
YuQing Wang ◽  
Chuanxiao Peng ◽  
Yanning Zhang
Keyword(s):  
Molecular Dynamics ◽  
Structural Order ◽  
Medium Range

Interdiffusion and Order Fracture over Grain Boundaries in the Deformed Ni3Al Intermetallide

2007 ◽  
Vol 567-568 ◽  
pp. 161-164 ◽  
Author(s):  
Mikhail D. Starostenkov ◽  
Gennady M. Poletaev ◽  
Roman Y. Rakitin ◽  
Dmitry V. Sinyaev
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Diffusion Process ◽  
Grain Boundaries ◽  
Deformation Temperature ◽  
Uniaxial Deformation ◽  
Structural Order ◽  
Method Of Molecular Dynamics ◽  
Elastic And Plastic Deformation

The peculiarities of diffusion process and changes of long and short order parameters at an elastic and plastic deformation of compression and tension near grain boundaries with disorientation axis <111> are studied by the method of molecular dynamics. Whirl displacements of atoms destroying the order near grain boundary superdislocations are noticed at uniaxial deformation of compression. The fracture of superstructural and structural order at uniaxial deformation is accompanied by the deformation of amorphous area. Interdiffusion mechanism is changed in the dependence on deformation, temperature and boundary types.

Structural Order of Water Molecules around the Polyrotaxane including PEG, α-Cyclodextrin, and Linker α -Lipoic acid onto Gold surface by Molecular Dynamics Simulation.

2021 ◽  
Author(s):  
Tue Minh Nhu Le ◽  
Le Van Sang ◽  
Hitoshi Washizu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lipoic Acid ◽  
Materials Science ◽  
Molecular Level ◽  
Gold Surface ◽  
Dynamics Simulation ◽  
Molecular Water ◽  
Water Molecules ◽  
Structural Order

In materials science, water plays an important part, especially at the molecular level. It shows various properties when sorbed onto surfaces of polymers. The structure of the molecular water ensemble...

Structural Order in Water: Comparison between the Spectral Analysis of Raman Data and Molecular Dynamics Results

2007 ◽  
Author(s):  
N. Faginas Lago ◽  
M. Paolantoni ◽  
A. Laganá ◽  
M. Alberti ◽  
Theodore E. Simos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Spectral Analysis ◽  
Structural Order ◽  
Molecular Dynamics Results

Elemental mass loss in silicate minerals during x-ray analysis

1990 ◽  
Vol 48 (4) ◽  
pp. 804-805
Author(s):  
P.E. Champness ◽  
R.W. Devenish
Keyword(s):  
Mass Loss ◽  
Current Density ◽  
Damage Mechanism ◽  
Beam Current ◽  
Single Chain ◽  
Plagioclase Feldspar ◽  
X Ray ◽  
Alkali Ions ◽  
Structural Order ◽  
Sheet Silicate

It has long been recognised that silicates can suffer extensive beam damage in electron-beam instruments. The predominant damage mechanism is radiolysis. For instance, damage in quartz, SiO2, results in loss of structural order without mass loss whereas feldspars (framework silicates containing Ca, Na, K) suffer loss of structural order with accompanying mass loss. In the latter case, the alkali ions, particularly Na, are found to migrate away from the area of the beam. The aim of the present study was to investigate the loss of various elements from the common silicate structures during electron irradiation at 100 kV over a range of current densities of 104 - 109 A m−2. (The current density is defined in terms of 50% of total current in the FWHM probe). The silicates so far ivestigated are:- olivine [(Mg, Fe)SiO4], a structure that has isolated Si-O tetrahedra, garnet [(Mg, Ca, Fe)3Al2Si3AO12 another silicate with isolated tetrahedra, pyroxene [-Ca(Mg, Fe)Si2O6 a single-chain silicate; mica [margarite, -Ca2Al4Si4Al4O2O(OH)4], a sheet silicate, and plagioclase feldspar [-NaCaAl3Si5O16]. Ion- thinned samples of each mineral were examined in a VG Microscopes UHV HB501 field- emission STEM. The beam current used was typically - 0.5 nA and the current density was varied by defocussing the electron probe. Energy-dispersive X-ray spectra were collected every 10 seconds for a total of 200 seconds using a Link Systems windowless detector. The thickness of the samples in the area of analysis was normally 50-150 nm.

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