scholarly journals Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1334
Author(s):  
Yuri Tanuma ◽  
Toru Maekawa ◽  
Chris Ewels
Keyword(s):  
Computational Cost ◽  
Low Energy ◽  
Brute Force ◽  
Empirical Methods ◽  
Systematic Testing ◽  
Hydrogen Addition ◽  
Stable Species ◽  
Local Electronic Structure ◽  
Computational Identification ◽  
Semi Empirical

Hydrogenated small fullerenes (Cn, n < 60) are of interest as potential astrochemical species, and as intermediates in hydrogen-catalysed fullerene growth. However, the computational identification of key stable species is difficult due to the vast configurationally space of structures. In this study, we explored routes to predict stable hydrogenated small fullerenes. We showed that neither local fullerene geometry nor local electronic structure analysis was able to correctly predict subsequent low-energy hydrogenation sites, and sequential stable addition searches also sometimes failed to identify most stable hydrogenated fullerene isomers. Of the empirical and semi-empirical methods tested, GFN2-xTB consistently gave highly accurate energy correlations (r > 0.99) to full DFT-LDA calculations at a fraction of the computational cost. This allowed identification of the most stable hydrogenated fullerenes up to 4H for four fullerenes, namely two isomers of C28 and C40, via “brute force” systematic testing of all symmetry-inequivalent combinations. The approach shows promise for wider systematic studies of smaller hydrogenated fullerenes.

scholarly journals Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes

2021 ◽  
Author(s):  
Yuri Tanuma ◽  
Toru Maekawa ◽  
Chris Ewels
Keyword(s):  
Computational Cost ◽  
Brute Force ◽  
Empirical Methods ◽  
Energy Correlation ◽  
Systematic Testing ◽  
Hydrogen Addition ◽  
Stable Species ◽  
Local Electronic Structure ◽  
Combinatorial Space ◽  
Semi Empirical

Hydrogenated small fullerenes (Cn, n&lt;60) are of interest as potential astrochemical species, and as intermediates in hydrogen catalysed fullerene growth. However computational identification of key stable species is difficult due to the vast combinatorial space of structures. In this study we explore routes to predict stable hydrogenated small fullerenes. We show that neither local fullerene geometry nor local electronic structure analysis are able to correctly predict subsequent low energy hydrogenation sites, and indeed sequential stable addition searches also sometimes fail to identify most stable hydrogenated fullerene isomers. Of the empirical and semi-empirical methods tested, GFN2-xTB consistently gives highly accurate energy correlation (r&gt;0.99) to full DFT-LDA calculations at a fraction of the computational cost. This allows identification of the most stable hydrogenated fullerenes up to 4H for four fullerenes, namely two isomers of C28 and C40, via &ldquo;brute force&rdquo; systematic testing of all symmetry inequivalent combinations. The approach shows promise for wider systematic studies of smaller hydrogenated fullerenes.

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

scholarly journals A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Qi Zhang ◽  
Abhishek Khetan ◽  
Süleyman Er
Keyword(s):  
Energy Storage ◽  
Density Functional ◽  
Tight Binding ◽  
Computational Cost ◽  
Redox Potentials ◽  
Storage Compounds ◽  
Computational Screening ◽  
Chemical Descriptor ◽  
Lowest Unoccupied Molecular Orbital ◽  
Semi Empirical

AbstractAlloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of energy storage compounds. We compared the performance of computational chemistry methods, including the force field based molecular mechanics, semi-empirical quantum mechanics, density functional tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of alloxazines. Various energy-based descriptors, including the redox reaction energies and the frontier orbital energies of the reactant and product molecules, were considered. We found that the lowest unoccupied molecular orbital (LUMO) energy of the reactant molecules is the best performing chemical descriptor for alloxazines, which is in contrast to other classes of energy storage compounds, such as quinones that we reported earlier. Notably, we present a flexible in silico approach to accelerate both the singly and the HTCS studies, therewithal considering the level of accuracy versus measured electrochemical data, which is readily applicable for the discovery of alloxazine-derived organic compounds for energy storage in ARFBs.

scholarly journals Status Estimation and In-Process Connection of Kanbans Using BLE Beacons and LPWA Network to Implement Intra-Traceability for the Kanban System

Sensors ◽  
2021 ◽  
Vol 21 (15) ◽  
pp. 5038
Author(s):  
Kosuke Shima ◽  
Masahiro Yamaguchi ◽  
Takumi Yoshida ◽  
Takanobu Otsuka
Keyword(s):  
Inventory Management ◽  
Low Cost ◽  
Computational Cost ◽  
Low Energy ◽  
Manufacturing Strategy ◽  
Implementation Cost ◽  
Measurement Systems ◽  
Process Route ◽  
Kanban System ◽  
Low Computational Cost

IoT-based measurement systems for manufacturing have been widely implemented. As components that can be implemented at low cost, BLE beacons have been used in several systems developed in previous research. In this work, we focus on the Kanban system, which is a measure used in manufacturing strategy. The Kanban system emphasizes inventory management and is used to produce only required amounts. In the Kanban system, the Kanban cards are rotated through the factory along with the products, and when the products change to a different process route, the Kanban card is removed from the products and the products are assigned to another Kanban. For this reason, a single Kanban cannot trace products from plan to completion. In this work, we propose a system that uses a Bluetooth low energy (BLE) beacon to connect Kanbans in different routes but assigned to the same products. The proposed method estimates the beacon status of whether the Kanban is inside or outside a postbox, which can then be computed by a micro controller at low computational cost. In addition, the system connects the Kanbans using the beacons as paired connection targets. In an experiment, we confirmed that the system connected 70% of the beacons accurately. We also confirmed that the system could connect the Kanbans at a small implementation cost.

Investigation of the attenuation of the fluxes of the low-energy plasma component of electric rocket engines by the ventilation holes of the unpressurized instrument compartment of the spacecraft

2021 ◽  
Author(s):  
I.A. Maximov ◽  
A.B. Nadiradze ◽  
R.R. Rakhmatullin ◽  
V.A. Smirnov ◽  
R.E. Tikhomirov ◽  
...  
Keyword(s):  
Electric Propulsion ◽  
Plasma Source ◽  
Low Energy ◽  
Rocket Engines ◽  
Plasma Component ◽  
Plasma Flows ◽  
Energy Component ◽  
Honeycomb Filler ◽  
Semi Empirical ◽  
Made In

The results of an experimental study of the attenuation of the fluxes of the low-energy component of the plasma formed during the operation of electric propulsion engines (ERE), ventilation holes (VH) of the non-sealed equipment compartment (NSEC) of the spacecraft (SC) are presented. Authors studied the attenuation of plasma fluxes by standard VHs made in honeycomb panels that form the NSEC. A Hall-effect engine of the SPT-70 type was used as a plasma source. The experiment consisted of measuring the plasma concentration at the inlet and outlet of the VH. The concentration at the inlet was measured with a flat Langmuir probe, and at the outlet with a Faraday probe, which allows collecting all ions passing through the VH. The aim of the work was to study the weakening of the fluxes of the lowenergy component of the EJE plasma when passing through the VH in the honeycomb-nels that form the NSEC. Based on the experimental data, a semi-empirical model was constructed that describes the dependence of the attenuation coefficient of plasma flows on the geometric parameters of the vent-holes. It has been established that a vent-holes of this design attenuates the plasma flows by 102 ... 104 times. The largest contribution to the weakening of plasma fluxes is made by the honeycomb filler, which is due to the recombination of ions during their collision with the channel walls. Taking into account the attenuation of the fluxes of the low-energy component of the plasma of electric rocket engines by ventilation holes is a key stage in assessing the effect of plasma on the power on-board equipment of spacecraft and should be used by spacecraft developers when analyzing the resistance to this factor.

Proactive Quality Control: Observing System Simulation Experiments with the Lorenz ’96 Model

2019 ◽  
Vol 147 (1) ◽  
pp. 53-67 ◽  
Author(s):  
Tse-Chun Chen ◽  
Eugenia Kalnay
Keyword(s):  
Quality Control ◽  
Weather Prediction ◽  
Computational Cost ◽  
Network Size ◽  
Simulation Experiments ◽  
Systematic Testing ◽  
Kalman Gain ◽  
Lorenz 96 ◽  
First Time ◽  
Shed Light

Proactive quality control (PQC) is a fully flow-dependent QC for observations based on the ensemble forecast sensitivity to observations technique (EFSO). It aims at reducing the forecast skill dropout events suffered in operational numerical weather prediction by rejecting observations identified as detrimental by EFSO. Past studies show that individual dropout cases from the Global Forecast System (GFS) were significantly improved by noncycling PQC. In this paper, we perform for the first time cycling PQC experiments in a controlled environment with the Lorenz model to provide a systematic testing of the new method and possibly shed light on the optimal configuration of operational implementation. We compare several configurations and PQC update methods. It is found that PQC improvement is insensitive to the suboptimal configurations in DA, including ensemble size, observing network size, model error, and the length of DA window, but the improvements increase with the flaws in observations. More importantly, we show that PQC improves the analysis and forecast even in the absence of flawed observations. The study reveals that reusing the exact same Kalman gain matrix for PQC update not only provides the best result but requires the lowest computational cost among all the tested methods.

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 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.

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