Theoretical investigation of the hydrodeoxygenation of methyl propionate over Pd (111) model surfaces

2014 ◽  
Vol 4 (11) ◽  
pp. 3981-3992 ◽  
Author(s):  
Sina Behtash ◽  
Jianmin Lu ◽  
Andreas Heyden
Keyword(s):  
Theoretical Investigation ◽  
Theoretical Study ◽  
Methyl Propionate ◽  
Model Surfaces

Theoretical study of the hydrodeoxygenation of methyl propionate over Pd (111) model surfaces.

scholarly journals Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 37095-37104 ◽  
Author(s):  
Hong Zhao ◽  
Junqi Chen ◽  
Hui Zhang ◽  
Yan Shang ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Uv Radiation ◽  
Theoretical Investigation ◽  
High Voltage ◽  
Energy Surface ◽  
Theoretical Study ◽  
Cross Linking ◽  
Surface Information ◽  
Reaction Potential

Herein, a theoretical investigation on the reaction potential energy surface information of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials.

Influence of the Profile Radius of the Deforming Roller on the Limit Degree of Deformation in the Process of Flow Forming

2019 ◽  
Vol 946 ◽  
pp. 800-806
Author(s):  
Andrey A. Udalov ◽  
Aleksander V. Udalov ◽  
Sergey V. Parshin
Keyword(s):  
Experimental Data ◽  
Theoretical Investigation ◽  
Theoretical Study ◽  
Initial Thickness ◽  
Flow Forming ◽  
Degree Of Deformation ◽  
Engineering Technique ◽  
Good Agreement

A theoretical investigation of the influence of the profile radius of the deforming roller on the limiting degrees of deformation in the process of flow forming is performed. Analytical and graphical dependencies allowing to determine the limiting degrees of deformation are obtained depending on the ratio of the profile radius of the roller to the initial thickness of the workpiece wall. The main practical ways of using the obtained dependences are considered. The results of the theoretical study are in good agreement with the known experimental data. The developed engineering technique can be used in designing the process of flow forming of cylindrical blanks by a torus roller.

Application of a multipole potential in a theoretical investigation of collision cross-sections for ions with linear molecules

1970 ◽  
Vol 318 (1532) ◽  
pp. 107-118 ◽  
Keyword(s):  
Large Deviations ◽  
Angular Dependence ◽  
Theoretical Investigation ◽  
Cross Sections ◽  
Theoretical Study ◽  
Multipole Expansion ◽  
Rotational State ◽  
Experimental Results ◽  
Linear Molecules ◽  
The Cross

A theoretical study has been made of the effects of permanent dipoles and quadrupoles on the cross-sections of ion-neutral collisions. The angular dependence of the multipole potential is investigated and its implications regarding experimental results are described. Anisotropy in the polarizability as it influences cross-sections has also been studied. For linear molecules the theory indicates that large deviations from the cross-sections predicted by a simple Langevin treatment will be visible if the neutral is selected according to its rotational state, but that 'bulk' experiments will only be weakly affected by the presence of angle dependent terms in the multipole expansion.

A Detailed Theoretical Study of the Thermal Conductivity of Bi2(Te0.85Se0.15)3 Single Crystals

2012 ◽  
Vol 1404 ◽  
Author(s):  
Ö. Ceyda Yelgel ◽  
Gyaneshwar P. Srivastava
Keyword(s):  
Thermal Conductivity ◽  
Single Crystals ◽  
Theoretical Investigation ◽  
Theoretical Study ◽  
Single Mode ◽  
Debye Model ◽  
Electron Hole ◽  
Electron Hole Pair ◽  
N Doping ◽  
Different Levels

ABSTRACTWe present a theoretical investigation of the thermal conductivity for n-type doped Bi2(Te0.85Se0.15)3 single crystals by using the Debye model within the single-mode relaxationtime approximation. A detailed account of alloy, electron-phonon, phonon-phonon and electron-hole pair (bipolar) interactions are included. Different levels (0.1 and 0.05 wt.%) of n-doping from CuBr and SbI3 dopants were considered. The calculated conductivity, by combining lattice (κ ph) and electronic bipolar (κ bp) contributions, successfully explains the experimental results obtained by Hyun et al. [J. Mat. Sci. 33 5595 (1998)]. The κ ph contribution was calculated using Srivastava’s scheme and the κ bp contribution was obtained by employing Price’s theory.

THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS

2019 ◽  
Vol 26 (09) ◽  
pp. 1950064
Author(s):  
PEIYING HUO ◽  
XIURONG ZHANG ◽  
ZHICHENG YU ◽  
KUN GAO
Keyword(s):  
Charge Transfer ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Theoretical Study ◽  
Co Adsorption ◽  
Density Functional Method ◽  
Functional Method

A theoretical study was carried out of CumCon-O2-H2O ([Formula: see text]) clusters using density functional method. The results indicate that O2 and H2O molecules are adsorbed at top sites. The presence of H2O promotes more charge transfer to anti-bonding orbitals of O2 molecules which can lead to the elongation of O–O bond. And the effect of charge transfer suggests the occurrence of chemisorption. Comparison between CumCon-O2 and CumCon-O2-H2O, PDOS are also discussed.

Novel 3,6-unsymmetrically disubstituted-1,2,4,5-tetrazines: S-induced one-pot synthesis, properties and theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (16) ◽  
pp. 12277-12286 ◽  
Author(s):  
Chen Li ◽  
Haixia Ge ◽  
Bing Yin ◽  
Mengyao She ◽  
Ping Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Theoretical Investigation ◽  
Theoretical Study ◽  
One Pot ◽  
One Pot Synthesis ◽  
Synthesis Properties ◽  
Spectral And Electrochemical Properties

18 unprecedented 3,6-unsymmetrically disubstituted-1,2,4,5-tetrazines were synthesized, and their spectral and electrochemical properties are studied. A systematic theoretical investigation based on DFT calculations was carried out.

Complexation of Bi(iii) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 52384-52392 ◽  
Author(s):  
A. I. Petrov ◽  
I. D. Dergachev ◽  
S. V. Trubina ◽  
S. B. Erenburg ◽  
M. A. Lutoshkin ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Theoretical Investigation ◽  
Coordination Mode ◽  
Theoretical Study ◽  
Mercaptopropionic Acid

The coordination mode for interactions between Bi(iii) and 3-mercaptopropionic acid has been established by combined experimental and theoretical investigation.

Misalignment Consideration in Laser Diode to Circular Core Single-Mode Dispersion-Shifted/Dispersion-Flattened Fiber Excitation via Hemispherical Microlens on the Tip of the Fiber

2016 ◽  
Vol 37 (2) ◽  
Author(s):  
Kiranmay Kamila ◽  
Tapas Ranjan Middya ◽  
Sankar Gangopadhyay
Keyword(s):  
Theoretical Investigation ◽  
Laser Diode ◽  
Theoretical Study ◽  
Single Mode ◽  
Simple Manner ◽  
Excitation Efficiency ◽  
Numerical Integrations ◽  
Mode Dispersion ◽  
Analytical Expressions ◽  
Model Technique

AbstractWe report the theoretical study of excitation efficiency in the presence of possible transverse and angular misalignments in the case of excitation of single-mode circular core dispersion-shifted and dispersion-flattened fiber by laser diode via hemispherical microlens on the tip of the fiber. The present study takes into consideration limited aperture allowed by the hemispherical microlens. Employing ABCD matrix technique involving refraction of paraxial rays by a hemispherical microlens on the fiber tip, we formulate analytical expressions for the coupling efficiencies in the presence of the said misalignments. The estimations of the concerned efficiencies as well as associated losses by using our formulations will require little computations. But the results found are sufficiently accurate and the execution of our formalism is simple. Thus the prescribed analytical expressions are useful and new in the sense that prediction of coupling optics can be made accurately but in a simple manner without requiring lengthy numerical integrations concerned with conventional phase model technique. Moreover, the present study, as per our knowledge till date, being the first theoretical investigation of excitation efficiency for the said type of coupling device, will benefit the experimentalists, designers and packagers who are working in the field of optimum launch optics involving such coupler.

Combined experimental/theoretical study of d-glucosamine promoted Ullmann-type C–N coupling catalyzed by copper(i): does amino really count?

RSC Advances ◽  
2016 ◽  
Vol 6 (35) ◽  
pp. 29638-29645 ◽  
Author(s):  
Xin Ge ◽  
Xinzhi Chen ◽  
Chao Qian ◽  
Shaodong Zhou
Keyword(s):  
Theoretical Investigation ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Type C

Ullmann type C–N coupling reaction catalyzed by copper(i) with d-glucosamine derivatives as promoters was studied by means of combined experimental/theoretical investigation.

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