scholarly journals Application of transfer Hamiltonian quantum mechanics to multi-scale modeling

2004 ◽  
Vol 100 (6) ◽  
pp. 1019-1025 ◽  
Author(s):  
Aditi Mallik ◽  
DeCarlos E. Taylor ◽  
Keith Runge ◽  
James W. Dufty
Keyword(s):  
Quantum Mechanics ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling

scholarly journals Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions

2014 ◽  
Vol 16 (38) ◽  
pp. 20639-20649 ◽  
Author(s):  
Petr Štěpánek ◽  
Petr Bouř
Keyword(s):  
Amino Acids ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Electronic Spectra ◽  
Aromatic Amino Acids ◽  
Molecular Structures ◽  
Solvent Interactions ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling

Electronic spectra provide a wealth of information on molecular structures. We demonstrate a very satisfactory agreement between experimental and modeled spectra, as obtained by combined molecular mechanics/quantum mechanics computations for three aromatic amino acids.

Multi-Scale Modeling of Cementitious Materials (Briefing Chart)

2014 ◽  
Author(s):  
M. M. Shahzamanian ◽  
T. Tadepalli ◽  
A. M. Rajendran ◽  
W. D. Hodo ◽  
R. Mohan ◽  
...  
Keyword(s):  
Cementitious Materials ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling

Multi-Scale Modeling of Neural Structure in X-Ray Imagery

2021 ◽  
Author(s):  
Aishwarya Balwani ◽  
Joseph Miano ◽  
Ran Liu ◽  
Lindsey Kitchell ◽  
Judy A. Prasad ◽  
...  
Keyword(s):  
Neural Structure ◽  
X Ray ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling

Multi-scale modeling and experimental study of fatigue of plain-woven SiC/SiC composites

2021 ◽  
pp. 106725
Author(s):  
Hongnian Dong ◽  
Xiguang Gao ◽  
Sheng Zhang ◽  
Guoqiang Yu ◽  
Yingdong Song ◽  
...  
Keyword(s):  
Experimental Study ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling ◽  
Sic Composites

A novel synergistic multi-scale modeling framework to predict micro- and meso-scale damage behaviors of 2D triaxially braided composite

2021 ◽  
pp. 105678952110339
Author(s):  
Hongyong Jiang ◽  
Yiru Ren ◽  
Qiduo Jin
Keyword(s):  
Compressive Load ◽  
Scale Model ◽  
Modeling Framework ◽  
Braided Composite ◽  
Multi Scale ◽  
Scale Modeling ◽  
Bridge Model ◽  
Multi Scale Modeling ◽  
Transverse Damage ◽  
Meso Scale

A novel synergistic multi-scale modeling framework with a coupling of micro- and meso-scale is proposed to predict damage behaviors of 2D-triaxially braided composite (2DTBC). Based on the Bridge model, the internal stress and micro damage of constituent materials are respectively coupled with the stress and damage of tow. The initial effective elastic properties of tow (IEEP) used as the predefined data are estimated by micro-mechanics models. Due to in-situ effects, stress concentration factor (SCF) is considered in the micro matrix, exhibiting progressive damage accumulation. Comparisons of IEEP and strengths between the Bridge and Chamis’ theory are conducted to validate the values of IEEP and SCF. Based on the representative volume element (RVE), the macro properties and damage modes of 2DTBC are predicted to be consistent with available experiments and meso-scale simulation. Both axial and transverse damage mechanisms of 2DTBC under tensile or compressive load are revealed. Micro fiber and matrix damage accumulations have significant effects on the meso-scale axial and transverse damage of tows due to multi-scale coupling effects. Different from existing meso-/multi-scale models, the proposed multi-scale model can capture a crucial phenomenon that the transverse damage of tow is vulnerable to micro fiber fracture. The proposed multi-scale framework provides a robust tool for future systematic studies on constituent materials level to larger-scale aeronautical materials.

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