RETRACTED ARTICLE: All-Atom Molecular-Level Analysis of the Ballistic-Impact-Induced Densification and Devitrification of Fused Silica

2015 ◽  
Vol 24 (8) ◽  
pp. 2970-2983 ◽  
Author(s):  
M. Grujicic ◽  
J. S. Snipes ◽  
S. Ramaswami ◽  
R. Yavari ◽  
R. S. Barsoum
2011 ◽  
Vol 21 (6) ◽  
pp. 823-836 ◽  
Author(s):  
M. Grujicic ◽  
B. Pandurangan ◽  
Z. Zhang ◽  
W. C. Bell ◽  
G. A. Gazonas ◽  
...  

2015 ◽  
Vol 2015 ◽  
pp. 1-14 ◽  
Author(s):  
Mica Grujicic ◽  
Jennifer Snipes ◽  
S. Ramaswami ◽  
Ramin Yavari ◽  
Bryan Cheeseman

A molecular-level computational investigation is carried out to determine the dynamic response and material topology changes of fused silica subjected to ballistic impact by a hard projectile. The analysis was focused on the investigation of specific aspects of the dynamic response and of the topological changes such as the deformation of highly sheared and densified regions, and the conversion of amorphous fused silica to SiO2crystalline polymorphs (in particular,α-quartz and stishovite). The topological changes in question were determined by carrying out a postprocessing atom-coordination procedure. This procedure suggested the formation of stishovite (and perhapsα-quartz) within fused silica during ballistic impact. To rationalize the findings obtained, the all-atom molecular-level computational analysis is complemented by a series of quantum-mechanics density functional theory (DFT) computations. The latter computations enable determination of the relative potential energies of the fused silica,α-quartz and stishovite, under ambient pressure (i.e., under their natural densities) as well as under imposed (as high as 50 GPa) pressures (i.e., under higher densities) and shear strains. In addition, the transition states associated with various fused-silica devitrification processes were identified. The results obtained are found to be in good agreement with their respective experimental counterparts.


2021 ◽  
pp. 130112
Author(s):  
Stefan A. Pieczonka ◽  
Daniel Hemmler ◽  
Franco Moritz ◽  
Marianna Lucio ◽  
Martin Zarnkow ◽  
...  

2003 ◽  
Vol 43 (4) ◽  
pp. 540-558 ◽  
Author(s):  
Jeffery F. Latkowski ◽  
Alison Kubota ◽  
Maria J. Caturla ◽  
Sham N. Dixit ◽  
Joel A. Speth ◽  
...  

High Voltage ◽  
2021 ◽  
Author(s):  
Jian Hao ◽  
Wenyu Ye ◽  
Chenyu Gao ◽  
Mengzhao Zhu ◽  
Lijun Yang ◽  
...  

Author(s):  
Phutri Milana ◽  
Veinardi Suendo ◽  
Tika Pebriani ◽  
Fry Voni Steky ◽  
Didi Prasetyo Benu ◽  
...  

It is essential to realize a Raman measurement technique without artifact or fluorescence signals for high-quality and reliable data in a valid molecular-level analysis and interpretation. This requirement applies especially...


2003 ◽  
Vol 790 ◽  
Author(s):  
Chunyan Chen ◽  
Jie Wang ◽  
Mark A. Even ◽  
Zhan Chen

ABSTRACTWe have applied sum frequency generation (SFG) vibrational spectroscopy, a submonolayer surface sensitive analytical technique, to study interfacial structures of poly (ethylene glycol) (PEG), poly (propylene glycol) (PPG), their solutions, their copolymers, and copolymer solutions while contacting different media including air, fused silica, and various polymers.For the first time, conformations of polyether materials at various interfaces have been shown at the molecular level in situ. Depending on the hydrophobicity of the solid contacting media, the liquid polymers PEG and PPG show different conformations at different interfaces, which can be correlated to molecular interactions at these interfaces. The favorable interaction between hydrophobic media and the hydrophobic segments, methylene or methyl groups, of polyethers causes an ordered conformation with these groups standing up at the interface. The unfavorable interaction between hydrophilic media and hydrophobic segments of the polyethers induces interfacial methylene or methyl groups to have a random structure or to lie down at the interfaces, indicated by the weakening or even absence of SFG signals. For comparison, interfaces between aqueous PEG or PPG solutions and air, polystyrene (PS), poly(methyl methacrylate) (PMMA), and fused silica have also been investigated. In addition, we have studied conformations of pluronics at various interfaces, showing that different blocks have different interface activities. The interfaces are always dominated by the PPG segments. The studies on molecular level interfacial structures of PEG, PPG and pluronics will help us to understand and control the interfacial behavior of liquids at interfaces.


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