Computational study on C–B homolytic bond dissociation enthalpies of organoboron compounds

2017 ◽  
Vol 41 (3) ◽  
pp. 1346-1362 ◽  
Author(s):  
JiaoYang Wang ◽  
WenRui Zheng ◽  
LanLan Ding ◽  
YingXing Wang
Keyword(s):  
Experimental Research ◽  
Theoretical Study ◽  
Computational Study ◽  
Organoboron Compounds ◽  
Bond Dissociation ◽  
Research Studies

The theoretical study of three hybridized C–B BDEs with different substituents can provide corresponding guidance to experimental research studies.

Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins

2011 ◽  
Vol 2 (22) ◽  
pp. 2846-2852 ◽  
Author(s):  
Seonah Kim ◽  
Stephen C. Chmely ◽  
Mark R. Nimlos ◽  
Yannick J. Bomble ◽  
Thomas D. Foust ◽  
...  
Keyword(s):  
Large Range ◽  
Computational Study ◽  
Bond Dissociation

Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study

2015 ◽  
Vol 93 (3) ◽  
pp. 279-288 ◽  
Author(s):  
Rupinder preet Kaur ◽  
Damanjit Kaur ◽  
Ritika Sharma
Keyword(s):  
Substituent Effect ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Stabilization Energy ◽  
Isodesmic Reactions ◽  
Bond Dissociation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Orbital Analysis

The present investigation deals with the study of the N–H bond dissociation enthalpies (BDEs) of the Y-substituted (NH2-C(=X)Y-R) and N-substituted ((R)(H)NC(=X)YH) carbamates (X, Y = O, S, Se; R = H, CH3, F, Cl, NH2), which have been evaluated using ab initio and density functional methods. The variations in N−H BDEs of these Y-substituted and N-substituted carbamates as the effect of substituent have been understood in terms of molecule stabilization energy (ME) and radical stabilization energy (RE), which have been calculated using the isodesmic reactions. The natural bond orbital analysis indicated that the electrodelocalization of the lone pairs of heteroatoms in the molecules and radicals affect the ME and RE values depending upon the type and site of substitution (whether N- or Y-). The variations in N−H BDEs depend upon the combined effect of molecule stabilization and radical stabilization by the various substituents.

The Aerodynamics of Trailing-Edge-Cooled Transonic Turbine Blades: Part 2 — Theoretical and Computational Approach

1997 ◽  
Author(s):  
Mathias Deckers ◽  
John D. Denton
Keyword(s):  
Transonic Flow ◽  
Theoretical Study ◽  
Computational Study ◽  
Control Volume ◽  
Turbine Blades ◽  
Computational Approach ◽  
Trailing Edge ◽  
Time Marching ◽  
Transonic Turbine ◽  
Volume Method

A theoretical and computational study into the aerodynamics of trailing-edge-cooled transonic turbine blades is described in this part of the paper. The theoretical study shows that, for unstaggered blades with coolant ejection, the base pressure and overall loss can be determined exactly by a simple control volume analysis. This theory suggests that a thick, cooled trailing edge with a wide slot can be more efficient than a thin, solid trailing edge. An existing time-marching finite volume method is adapted to calculate the transonic flow with trailing edge coolant ejection on a structured, quasi-orthogonal mesh. Good overall agreement between the present method, inviscid and viscous, and experimental evidence is obtained.

A Study Regarding the Unsteady Heat Transfer and Phase Change

2014 ◽  
Vol 659 ◽  
pp. 353-358
Author(s):  
Gelu Coman ◽  
Cristian Iosifescu ◽  
Valeriu Damian
Keyword(s):  
Heat Transfer ◽  
Numerical Modeling ◽  
Temperature Field ◽  
Temperature Distribution ◽  
Finite Elements ◽  
Experimental Research ◽  
Theoretical Study ◽  
Ice Formation ◽  
Unsteady Heat Transfer ◽  
Cooling Pipes

The paper presents the experimental and theoretical study for temperature distribution around the cooling pipes of an ice rink pad. The heat transfer in the skating rink track is nonstationary and phase changing. In case of skating rinks equipped with pipe registers, the temperature field during the ice formation process can’t be modeled by analytical methods. The experimental research was targeted on finding the temperatures in several points of the pad and also details on ice shape and quality around the pipes. The temperatures measured on the skating ring surface using thermocouples is impossible due to the larger diameter of the thermocouple bulb compared with the air-water surfaces thickness. For this reason we used to measure the temperature by thermography method, thus reducing the errors The experimental results were compared against the numerical modeling using finite elements.

scholarly journals Methodology Appraisal of Experimental Research Studies in Mathematics Teaching

2019 ◽  
Vol 5 (1) ◽  
pp. 40-45
Author(s):  
Capote Paul John
Keyword(s):  
Learning Strategies ◽  
Experimental Research ◽  
Teaching And Learning ◽  
Research Problem ◽  
Effect Sizes ◽  
P Value ◽  
Experimental Teaching ◽  
Teaching And Learning Strategies ◽  
The Mean ◽  
Research Studies

This study made use of Gene Glass Effect Size formula to estimate the mean effect sizes of the eleven (11) reviewed experimental research studies on the effect of experimental and conventional teaching and learning strategies to the academic performance of students in mathematics. A validated Inclusion Criteria was utilized in the selection of studies and a modified Methodology Appraisal Checklist was employed in the analysis of elements of the research problem and research methodology. The mean effect sizes and variances of the reviewed studies vary across the elements of the research problem and methodology, an indication that teaching and learning strategies are dependent on the quality of methodology used by the researcher. This study stressed that there is no enough evidence to prove that experimental teaching and learning strategies are more effective than conventional pedagogies in improving learnings in math, as the analysis of variance (ANOVA) revealed a p-value of 0.982 (critical value=0.05).

A Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies

1995 ◽  
Vol 117 (34) ◽  
pp. 8816-8822 ◽  
Author(s):  
Susan L. Boyd ◽  
Russell J. Boyd ◽  
Paul W. Bessonette ◽  
Denise I. Kerdraon ◽  
Nicole T. Aucoin
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

Internal Validity of Group Experimental Research

1983 ◽  
Vol 4 (3) ◽  
pp. 77-83
Author(s):  
Jean R. Harber
Keyword(s):  
Research Design ◽  
Experimental Research ◽  
Internal Validity ◽  
Experimental Designs ◽  
Causal Relationships ◽  
Control Groups ◽  
Quasi Experimental ◽  
Research Studies

This article stresses the importance of controlling extraneous variables when studying educational problems. Various types of research studies are described. The experimental research design, which is ideally suited to detecting causal relationships if proper controls are used, and quasi-experimental procedures, which are employed when true experimental designs cannot be used, are discussed. Threats to internal validity are presented and hypothetical examples are given to illustrate these threats and the means of controlling them. The importance of utilizing control groups is illustrated.

A computational study of CS bond dissociation enthalpies in petroleum chemistry

2010 ◽  
Vol 22 (2) ◽  
pp. 97-105 ◽  
Author(s):  
Jing Shi ◽  
Xi-Rui Hu ◽  
Shuang Liang
Keyword(s):  
Petroleum Chemistry ◽  
Computational Study ◽  
Bond Dissociation
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