scholarly journals Calculating the interaction energy between one-dimensional hydrogen bond motifs using semi-empirical methods

2011 ◽  
Vol 67 (a1) ◽  
pp. C465-C465
Author(s):  
N. Walshe ◽  
P. McArdle
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Empirical Methods ◽  
One Dimensional ◽  
Semi Empirical

Semi-empirical methods versus dynamic load testing in piles

Geotecnia ◽  
2015 ◽  
Vol 135 ◽  
pp. 89-113
Author(s):  
Jean Felix Cabette ◽  
◽  
<br>Heloisa Helena Silva Gonçalves ◽  
<br>Fernando Antônio Marinho ◽  
◽  
...  
Keyword(s):  
Dynamic Load ◽  
Load Testing ◽  
Empirical Methods ◽  
Semi Empirical

Analysis of Heat, Mass, and Momentum Transfer in the Rain Zone of Counterflow Cooling Towers

1999 ◽  
Vol 121 (4) ◽  
pp. 751-755 ◽  
Author(s):  
E. de Villiers ◽  
D. G. Kro¨ger
Keyword(s):  
Momentum Transfer ◽  
Cooling Tower ◽  
Mechanical Energy ◽  
Performance Evaluations ◽  
Cooling Towers ◽  
Droplet Deformation ◽  
One Dimensional ◽  
Mechanical Energy Loss ◽  
Simplifying Assumptions ◽  
Semi Empirical

The rate of heat, mass, and momentum transfer in the rain zone of three counterflow cooling tower geometries is analyzed using simplifying assumptions and numerical integration. The objective of the analysis is to generate equations for use in a one-dimensional mathematical cooling tower performance evaluations. Droplet deformation is taken into account and momentum transfer is calculated from the air flow’s mechanical energy loss, caused by air-droplet interaction. A comparison of dimensionless semi-empirical equations and experimental data demonstrates the method’s capability to predict the pressure drop in a counterflow rain zone.

Excited-state localization and energy transfer in pyrene core dendrimers with fluorene/carbazole as the dendrons and acetylene as the linkages

2016 ◽  
Vol 18 (5) ◽  
pp. 4134-4143 ◽  
Author(s):  
Linyin Yan ◽  
Yan Wan ◽  
Andong Xia ◽  
Sheng Hien Lin ◽  
Ran Huang
Keyword(s):  
Energy Transfer ◽  
Excited State ◽  
Theoretical Model ◽  
Empirical Methods ◽  
Multi Scale ◽  
Td Dft ◽  
Semi Empirical

Multi-scale theoretical model and spectra simulation for dendrimers combining TD-DFT/DFT and semi-empirical methods.

scholarly journals Semi-empirical elastic–thermoviscoplastic model for clay

2016 ◽  
Vol 53 (10) ◽  
pp. 1583-1599 ◽  
Author(s):  
David Kurz ◽  
Jitendra Sharma ◽  
Marolo Alfaro ◽  
Jim Graham
Keyword(s):  
Stress Level ◽  
Axial Strain ◽  
Triaxial Compression ◽  
Compression Tests ◽  
One Dimensional ◽  
Load Duration ◽  
Compression Creep ◽  
Overconsolidated Clays ◽  
Semi Empirical ◽  
Triaxial Compression Tests

Clays exhibit creep in compression and shear. In one-dimensional compression, creep is commonly known as “secondary compression” even though it is also a significant component of deformations resulting from shear straining. It reflects viscous behaviour in clays and therefore depends on load duration, stress level, the ratio of shear stress to compression stress, strain rate, and temperature. Research described in the paper partitions strains into elastic (recoverable) and plastic (nonrecoverable) components. The plastic component includes viscous strains defined by a creep rate coefficient ψ that varies with plasticity index and temperature (T), but not with stress level or overconsolidation ratio (OCR). Earlier elastic–viscoplastic (EVP) models have been modified so that ψ = ψ(T) in a new elastic–thermoviscoplastic (ETVP) model. The paper provides a sensitivity analysis of simulated results from undrained (CIŪ) triaxial compression tests for normally consolidated and lightly overconsolidated clays. Axial strain rates range from 0.15%/day to 15%/day, and temperatures from 28 to 100 °C.

scholarly journals VERIFICAÇÃO DO DESEMPENHO DAS ESTACAS INJETADAS AUTOPERFURANTES EXECUTADAS EM SOLOS ARENOSOS PARA CONSTRUÇÃO DE USINA EÓLICA

2017 ◽  
Vol 13 (2) ◽  
Author(s):  
Rodrigo Cerqueira Rogerio
Keyword(s):  
Structural Characteristics ◽  
Load Capacity ◽  
The Self ◽  
Executive Processes ◽  
Empirical Methods ◽  
Deep Drilling ◽  
Load Tests ◽  
Different Diameters ◽  
Semi Empirical

RESUMO: Apresenta-se neste trabalho a solução adotada para execução das fundações do Parque de Usina Eólica localizado no Ceará, com a utilização das estacas injetadas autoperfurantes, executadas em presença de solos arenosos. No qual consiste em perfurar o solo com altíssima velocidade por rotação e “pull down”, através da injeção simultânea de nata de cimento com medias pressões. Ocasionando na estaca um diâmetro final que pode obter o dobro do bit de perfuração, de acordo com o tipo de solo, gerado pelo efeito do jato da nata de cimento. Detalhando os processos executivos, verificando os aspectos técnicos e operacionais, para melhor compreender as características estruturais deste elemento. De forma a verificar “in situ” o desempenho deste novo tipo de fundação profunda, foram realizadas provas de carga, em estacas com diferentes diâmetros e comprimentos, realizadas em perfis estratigráficos de solos arenosos, para melhor avaliação de sua capacidade de carga. Analisando-se os ensaios das provas de carga interpretados a base da extrapolação da curva carga versus recalque e das previsões da capacidade de carga, obtidas por meio dos métodos semi-empíricos de correlação com ensaios de penetração (SPT), avaliando os padrões de execução desta tipologia de estaca injetada para comunidade geotécnica. ABSTRACT: This paper aims to establish the selected solution to except the foundations of the Wind Energy Park in Ceará (Brazil), with an executive methodology of the self-drilling injection piles framed in loco in Sandy soil. In which the soil drilling is done with the highest speed by rotation and pull down, through the simultaneous injection of grouting with medium pressures. This kind of drilling causes in the pile a final diameter that can get the double bore bit, according to the type of soil, done by the grouting blast. The executive processes are detailed as a whole, and also presenting the pile materials composition, in order to understand the structural characteristics of this element. To verify the performance of this new kind of deep drilling, instrumentations were done: settlement control and load tests in constructions with different structural characteristics, in self-drilling injected piles with different diameters and length, done in stratigraphical sandy, for a better evaluation of its load capacity. Analyzing the essays of load tests interpreted in the basis of curve extrapolation load versus settlement and the previsions of the load capacity, obtained by semi-empirical methods correlating with the penetrations methods (SPT), offering information to the geotechnical community.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF BRIDGED BITHIOPHENE S-OXIDES (BTO) WITH S, S=O, O, SiH2 and BH2 BRIDGE: SEMI-EMPIRICAL AND AB INITIO STUDY

2010 ◽  
Vol 18 (18) ◽  
pp. 1-10
Author(s):  
Banjo Semire ◽  
Isaiah Ajibade Adejoro ◽  
Olusegun Ayobami Odunola
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study ◽  
Empirical Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical ◽  
Good Agreement

In this paper, we theoretically studied the geometries, stabilities, electronic and thermodynamic properties of bridged bithiophene S-oxide (BTO-X) derivates (with X = BH2, SiH2, S, S=O, and O) by using semi-empirical methods, ab-initio, and Density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with that of B3LYP/6-31G(d). The bandgap calculated by B3LYP/6-31G(d) ranged from 3.94eV (BTO-O)-3.16eV (BTO-BH2). The absorption λmax calculated suing B3LYP/6-31G(d) shifted to longer wavelength with X=BH2, SiH2, and S=O due to enhancement of π-conjugated system whereas, BTO-S and BTO-O shifted to shorter wavelengths as compared to dimmer thiophene S-oxide (2TO).

scholarly journals Experimental and Computational Vibration Study of Amino Acids

2013 ◽  
Vol 15 ◽  
pp. 1-17 ◽  
Author(s):  
Musa E. Mohamed ◽  
Abdelhafeez M.A. Mohammed
Keyword(s):  
Amino Acids ◽  
Glutamic Acid ◽  
Ab Initio ◽  
Vibrational Frequencies ◽  
Empirical Methods ◽  
Vibrational Studies ◽  
Semi Empirical

Vibrational studies of amino acids experimentally and theoretically have been performed. The Semi-empirical methods optimization by PM6 and RM1 on the l- and d-amino acids (alanine, phenylalanine, aspartic and glutamic acid), showed no difference in energy between l-and d-isomers. The vibrational frequencies were calculated by semi-emprical methods (PM6 and RM1) and Ab Initio methods (B3LYP/6-31+G(d) and were scaled down by factors of 0.925 (RM1), 1.09 (PM6) and 0.89 (B3LYP/6-31+G(d)). The calculated and experimental vibrational frequencies have shown good general agreement.

scholarly journals Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate

2019 ◽  
Vol 75 (6) ◽  
pp. 880-887 ◽  
Author(s):  
Rosita Diana ◽  
Angela Tuzi ◽  
Barbara Panunzi ◽  
Antonio Carella ◽  
Ugo Caruso
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Molecular Structures ◽  
Antitumoral Activity ◽  
Space Group ◽  
One Dimensional ◽  
Axis Direction ◽  
Hydrogen Bonding Pattern ◽  
Butyl Group

The title benzofuran derivatives 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF1), C19H18N2O6, and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF2), C18H16N2O7, recently attracted attention because of their promising antitumoral activity. BF1 crystallizes in the space group P\overline{1}. BF2 in the space group P21/c. The nitrophenyl group is inclined to benzofuran moiety with a dihedral angle between their mean planes of 69.2 (2)° in BF1 and 60.20 (6)° in BF2. A common feature in the molecular structures of BF1 and BF2 is the intramolecular N—H...Ocarbonyl hydrogen bond. In the crystal of BF1, the molecules are linked head-to-tail into a one-dimensional hydrogen-bonding pattern along the a-axis direction. In BF2, pairs of head-to-tail hydrogen-bonded chains of molecules along the b-axis direction are linked by O—H...Omethoxy hydrogen bonds. In BF1, the butyl group is disordered over two orientations with occupancies of 0.557 (13) and 0.443 (13).

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