Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides

We have extended the multi-slice method of computating many-beam lattice images of perfect crystals to calculations for imperfect crystals using the artificial superlattice approach. Electron waves scattered from faulted regions of crystals are distributed continuously in reciprocal space, and all these waves interact dynamically with each other to give diffuse scattering patterns.In the computation, this continuous distribution can be sampled only at a finite number of regularly spaced points in reciprocal space, and thus finer sampling gives an improved approximation. The larger cell also allows us to defocus the objective lens further before adjacent defect images overlap, producing spurious computational Fourier images. However, smaller cells allow us to sample the direct space cell more finely; since the two-dimensional arrays in our program are limited to 128X128 and the sampling interval shoud be less than 1/2Å (and preferably only 1/4Å), superlattice sizes are limited to 40 to 60Å. Apart from finding a compromis superlattice cell size, computing time must be conserved.

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Time-resolved X-ray reciprocal space mapping of the crystal under external electric field

Uspekhi Fizicheskih Nauk ◽

10.3367/ufnr.2018.06.038348 ◽

2018 ◽

Vol 189 (02) ◽

pp. 187-194 ◽

Cited By ~ 1

Author(s):

Nikita V. Marchenkov ◽

Anton G. Kulikov ◽

Ivan I. Atknin ◽

Arsen A. Petrenko ◽

Alexander E. Blagov ◽

...

Keyword(s):

Electric Field ◽

External Electric Field ◽

Space Mapping ◽

Reciprocal Space ◽

Reciprocal Space Mapping ◽

Time Resolved ◽

X Ray

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Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.218.1.68.20773 ◽

2003 ◽

Vol 218 (1) ◽

Author(s):

K. Chowdhury ◽

S. Ghosh ◽

M. Mukherjee

Keyword(s):

Cytochrome C ◽

Ab Initio ◽

Structure Determination ◽

Direct Method ◽

Real Space ◽

Reciprocal Space ◽

Cytochrome C6 ◽

Ab Initio Structure ◽

Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

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Scanning reciprocal space for solving unknown structures: energy filtered diffraction tomography and rotation diffraction tomography methods

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.2012.1559 ◽

2012 ◽

pp. 121112001030001

Author(s):

Mauro Gemmi ◽

Peter Oleynikov

Keyword(s):

Reciprocal Space ◽

Diffraction Tomography

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Debye equation versus Whole Powder Pattern Modelling: Real versus reciprocal space modelling of nanomaterials

Zeitschrift für Kristallographie Supplements ◽

10.1524/zksu.2009.0012 ◽

2009 ◽

Vol 2009 (30) ◽

pp. 85-90 ◽

Cited By ~ 11

Author(s):

K. Beyerlein ◽

A. Cervellino ◽

M. Leoni ◽

R. L. Snyder ◽

P. Scardi

Keyword(s):

Reciprocal Space ◽

Powder Pattern ◽

Equation Versus ◽

Debye Equation

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Real Time Reciprocal Space Topographic Characterization of Substrate and Epitaxial Structures of Electronic and related II-VI & III-V Materials

10.1557/proc-1231-nn03-04 ◽

2009 ◽

Author(s):

Ravi Ananth

Keyword(s):

Real Time ◽

Reciprocal Space

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Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

Vietnam Journal of Mechanics ◽

10.15625/0866-7136/10982 ◽

2018 ◽

Cited By ~ 1

Author(s):

Van-Trang Nguyen ◽

Minh-Quy Le

Keyword(s):

Finite Element Method ◽

Molecular Dynamics ◽

Finite Element ◽

Uniaxial Compression ◽

Critical Stress ◽

Atomistic Simulation ◽

Critical Strain ◽

Bond Breaking ◽

Black Phosphorene ◽

Weber Potential

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.

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