Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity

2002 ◽  
Vol 91 (3) ◽  
pp. 363-368 ◽  
Author(s):  
V. Van Speybroeck ◽  
M. Waroquier ◽  
Y. Martelé ◽  
E. Schacht
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Effect Of Structure

The equilibrium morphology of WC particles – A combined ab initio and experimental study

2011 ◽  
Vol 59 (9) ◽  
pp. 3748-3757 ◽  
Author(s):  
Yang Zhong ◽  
Hong Zhu ◽  
Leon L. Shaw ◽  
R. Ramprasad
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Equilibrium Morphology

Experimental Study on the Avoidance and Suppression Criteria for the Vortex-Induced Vibration of a Cantilever Cylinder

2002 ◽  
Vol 124 (2) ◽  
pp. 187-195 ◽  
Author(s):  
Takaaki Sakai ◽  
Masaki Morishita ◽  
Koji Iwata ◽  
Seiji Kitamura
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
Water Flow ◽  
Experimental Validation ◽  
Flow Direction ◽  
High Viscosity ◽  
Design Guideline ◽  
Vortex Induced Vibration ◽  
High Viscosity Oil ◽  
Effect Of Structure

Experimental validation of the design guideline to prevent the failure of a thermometer well by vortex-induced vibration is presented, clarifying the effect of structure damping on displacement amplitudes of a cantilever cylinder. The available experimental data in piping are limited to those with small damping in water flow, because of the difficulty in increasing structure damping of the cantilever cylinders in experiments. In the present experiment, high-viscosity oil within cylinders is used to control their structure damping. Resulting values of reduced damping Cn are 0.49, 0.96, 1.23, 1.98, and 2.22. The tip displacements of the cylinder induced by vortex vibration were measured in the range of reduced velocity Vr from 0.7 to 5 (Reynolds number is 7.8×104 at Vr=1). Cylinders with reduced damping 0.49 and 0.96 showed vortex-induced vibration in the flow direction in the Vr>1 region. However, in cases of reduced damping of 1.23, 1.98, and 2.22, the vibration was suppressed to less than 1 percent diameter. It is confirmed that the criteria of “Vr<3.3 and Cn>1.2” for the prevention of vortex-induced vibration is reasonably applicable to a cantilever cylinder in a water flow pipe.

Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study

2020 ◽  
Vol 8 (21) ◽  
pp. 10796-10812 ◽  
Author(s):  
Francesco Silvio Gentile ◽  
Marianna Pannico ◽  
Mauro Causà ◽  
Giuseppe Mensitieri ◽  
Giulio Di Palma ◽  
...  
Keyword(s):  
Experimental Study ◽  
Theoretical Analysis ◽  
Ab Initio ◽  
Raman Spectra ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Quantum Mechanical

This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in light of an ab initio theoretical analysis of the vibrational spectra of the framework.

The Short-Range Structure of Aluminophosphate Oxynitride Catalysts. An ab Initio and Experimental Study

1999 ◽  
Vol 103 (49) ◽  
pp. 10850-10857 ◽  
Author(s):  
Antonio Márquez ◽  
Javier Fernández Sanz ◽  
José J. Benítez ◽  
Miguel A. Centeno ◽  
José Antonio Odriozola
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Short Range ◽  
Short Range Structure

An ab initio and experimental study of bromine on low-temperature water clusters and ice surfaces

2000 ◽  
Vol 2 (10) ◽  
pp. 2309-2318 ◽  
Author(s):  
Fabio Ramondo ◽  
John R. Sodeau ◽  
Tristan B. Roddis ◽  
Neil A. Williams
Keyword(s):  
Experimental Study ◽  
Low Temperature ◽  
Ab Initio ◽  
Water Clusters ◽  
Ice Surfaces ◽  
Temperature Water

Zinc Substituted Hydroxyapatite – A Comparison of Modelling and Experimental Data

2008 ◽  
Vol 396-398 ◽  
pp. 729-732 ◽  
Author(s):  
Helen Chappell ◽  
David Shepherd ◽  
Serena Best
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
Ab Initio ◽  
Formation Energy ◽  
Room Temperature ◽  
Lattice Parameter ◽  
Experimental Measurements ◽  
Type Ii ◽  
Substitution Site ◽  
Modelling Data

The effect of substitution of zinc into the hydroxyapatite lattice(ZnHA) was evaluated using experimental precipitation studies and with ab initio modelling data. When attempting to introduce zinc into the hydroxyapatite (HA) lattice not all of the zinc is substituted and ICP confirms its presence in the supernatant. Modelling suggests that this is likely to be because of the high formation energy introducing zinc into the pure hydroxyapatite lattice, 4.6 - 4.9eV. In the experimental study it was found that a maximum of 0.61wt% zinc could be substituted into the HA lattice at 10oC with less being substituted at room temperature »22oC. Experimental measurements revealed that the presence of zinc in the lattice decreased the a-lattice parameter and increased the c-lattice parameter. Modelling showed that this was likely to be caused by the movement of the hydroxyl ions away from the c-axis, towards the zinc atoms which were substituted in calcium type II positions. The type II position was shown to be the most stable substitution site.

Adsorption of anti-inflammatory nimesulide by graphene materials: a combined theoretical and experimental study

2017 ◽  
Vol 19 (33) ◽  
pp. 22099-22110 ◽  
Author(s):  
I. M. Jauris ◽  
C. F. Matos ◽  
A. J. G. Zarbin ◽  
C. S. Umpierres ◽  
C. Saucier ◽  
...  
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Adsorption Process ◽  
Batch Adsorption ◽  
Anti Inflammatory ◽  
Graphene Material

Interactions of anti-inflammatory nimesulide with different graphene material species were explored employing both ab initio calculations and a batch adsorption process.

scholarly journals First-principles thermodynamics and experimental study of interface oxidation in Ni/Ni3Al structures

2019 ◽  
Vol 21 (33) ◽  
pp. 18316-18327
Author(s):  
Zhaowei Wang ◽  
Haiqing Pei ◽  
Jing Shang ◽  
Liangzhi Kou ◽  
Zhixun Wen ◽  
...  
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Phase Diagrams ◽  
First Principles ◽  
Oxidation Mechanism ◽  
Atomic Scale ◽  
Element Content ◽  
Surface Phase

Surface phase diagrams and element content obtained from ab initio thermodynamics and experiment reveal the atomic-scale oxidation mechanism of Ni/Ni3Al interfaces.

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

2019 ◽  
Vol 124 (1) ◽  
pp. 82-89 ◽  
Author(s):  
Chun-Xiang Wang ◽  
Yong Li ◽  
Zhi-Feng Li ◽  
Zhi-Jun Liu ◽  
Edward F. Valeev ◽  
...  
Keyword(s):  
Experimental Study ◽  
Electronic Structure ◽  
Ab Initio ◽  
Luminescent Compound
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