scholarly journals Pyrochlore Compounds From Atomistic Simulations

2021 ◽  
Vol 9 ◽  
Author(s):  
Timothy Connor ◽  
Oskar Cheong ◽  
Thomas Bornhake ◽  
Alison C. Shad ◽  
Rebekka Tesch ◽  
...  
Keyword(s):  
Experimental Data ◽  
Structural Changes ◽  
Defect Formation ◽  
Simulated Data ◽  
Ionic Conductors ◽  
Dopant Incorporation ◽  
Simulation Based ◽  
Pyrochlore Compounds ◽  
Solid State Batteries ◽  
Actinide Elements

Pyrochlore compounds (A2B2O7) have a large applicability in various branches of science and technology. These materials are considered for use as effective ionic conductors for solid state batteries or as matrices for immobilization of actinide elements, amongst many other applications. In this contribution we discuss the simulation-based effort made in the Institute of Energy and Climate Research at Forschungszentrum Jülich and partner institutions regarding reliable computation of properties of pyrochlore and defect fluorite compounds. In the scope of this contribution, we focus on the investigation of dopant incorporation, defect formation and anion migration, as well as understanding of order-disorder transitions in these compounds. We present new, accurate simulated data on incorporation of U, Np, Pu, Am and Cm actinide elements into pyrochlores, activation energies for oxygen migration and radiation damage-induced structural changes in these materials. All the discussed simulation results are combined with available experimental data to provide a reliable description of properties of investigated materials. We demonstrate that a synergy of computed and experimental data leads to a superior characterization of pyrochlores, which could not be easily achieved by either of these methods when applied separately.

Defect-Mediated Conductivity Enhancements in Na3-xPn1-xWxS4 (Pn = P, Sb) using Aliovalent Substitutions

2019 ◽  
Author(s):  
Till Fuchs ◽  
Sean Culver ◽  
Paul Till ◽  
Wolfgang Zeier
Keyword(s):  
Ionic Conductivity ◽  
Vacancy Concentration ◽  
Sodium Ion ◽  
High Ionic Conductivity ◽  
Ionic Conductors ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Batteries ◽  
Ion Conducting ◽  
Very High

<p>The sodium-ion conducting family of Na<sub>3</sub><i>Pn</i>S<sub>4</sub>, with <i>Pn</i> = P, Sb, have gained interest for the use in solid-state batteries due to their high ionic conductivity. However, significant improvements to the conductivity have been hampered by the lack of aliovalent dopants that can introduce vacancies into the structure. Inspired by the need for vacancy introduction into Na<sub>3</sub><i>Pn</i>S<sub>4</sub>, the solid solutions with WS<sub>4</sub><sup>2-</sup> introduction are explored. The influence of the substitution with WS<sub>4</sub><sup>2-</sup> for PS<sub>4</sub><sup>3-</sup> and SbS<sub>4</sub><sup>3-</sup>, respectively, is monitored using a combination of X-ray diffraction, Raman and impedance spectroscopy. With increasing vacancy concentration improvements resulting in a very high ionic conductivity of 13 ± 3 mS·cm<sup>-1</sup> for Na<sub>2.9</sub>P<sub>0.9</sub>W<sub>0.1</sub>S<sub>4</sub> and 41 ± 8 mS·cm<sup>-1</sup> for Na<sub>2.9</sub>Sb<sub>0.9</sub>W<sub>0.1</sub>S<sub>4</sub> can be observed. This work acts as a stepping-stone towards further engineering of ionic conductors using vacancy-injection via aliovalent substituents.</p>

Defect-Mediated Conductivity Enhancements in Na3-xPn1-xWxS4 (Pn = P, Sb) using Aliovalent Substitutions

2019 ◽  
Author(s):  
Till Fuchs ◽  
Sean Culver ◽  
Paul Till ◽  
Wolfgang Zeier
Keyword(s):  
Ionic Conductivity ◽  
Vacancy Concentration ◽  
Sodium Ion ◽  
High Ionic Conductivity ◽  
Ionic Conductors ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Batteries ◽  
Ion Conducting ◽  
Very High

<p>The sodium-ion conducting family of Na<sub>3</sub><i>Pn</i>S<sub>4</sub>, with <i>Pn</i> = P, Sb, have gained interest for the use in solid-state batteries due to their high ionic conductivity. However, significant improvements to the conductivity have been hampered by the lack of aliovalent dopants that can introduce vacancies into the structure. Inspired by the need for vacancy introduction into Na<sub>3</sub><i>Pn</i>S<sub>4</sub>, the solid solutions with WS<sub>4</sub><sup>2-</sup> introduction are explored. The influence of the substitution with WS<sub>4</sub><sup>2-</sup> for PS<sub>4</sub><sup>3-</sup> and SbS<sub>4</sub><sup>3-</sup>, respectively, is monitored using a combination of X-ray diffraction, Raman and impedance spectroscopy. With increasing vacancy concentration improvements resulting in a very high ionic conductivity of 13 ± 3 mS·cm<sup>-1</sup> for Na<sub>2.9</sub>P<sub>0.9</sub>W<sub>0.1</sub>S<sub>4</sub> and 41 ± 8 mS·cm<sup>-1</sup> for Na<sub>2.9</sub>Sb<sub>0.9</sub>W<sub>0.1</sub>S<sub>4</sub> can be observed. This work acts as a stepping-stone towards further engineering of ionic conductors using vacancy-injection via aliovalent substituents.</p>

scholarly journals Decentral Energy Generation Potential of Anaerobic Digestion of Black Water and Kitchen Refuse for Eco-District Planning

Energies ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2948
Author(s):  
Soufia Mohammadi ◽  
Pilar Monsalvete Álvarez de Uribarri ◽  
Ursula Eicker
Keyword(s):  
Experimental Data ◽  
Anaerobic Digestion ◽  
Energy Demand ◽  
Alternative Energy ◽  
Organic Substrate ◽  
Mass Balances ◽  
Waste Streams ◽  
Black Water ◽  
Alternative Energy Source ◽  
Simulation Based

Biogas technology is an important alternative energy source worldwide. Blackwater and kitchen refuse represent ideal waste streams for bioenergy recovery through anaerobic co-digestion. Modeling of the biokinetics of anaerobic digestion on several aspects, such as microbial activity, substrate degradation, and methane production, from co-digestion of black water (BW) and kitchen refuse (KR) was the objective of this research. A mathematical model was developed towards a simulation based on mass balances on biomass, the organic substrate, and biogas. The model was implemented in INSEL and experimental data from the literature were used for model validation. The study shows that the simulation results fit well with the experimental data. The energy consumption and generation potential of anaerobic co-digestion of BW and KR were calculated to investigate if the produced biogas could supply the digester’s energy demand. This study can be used to pre-design anaerobic digestion systems in eco-districts.

Micro-Level Analysis of Distributional Changes in Health Care Financing in Finland

1998 ◽  
Vol 3 (1) ◽  
pp. 23-30 ◽  
Author(s):  
Jan Klavus ◽  
Unto Häkkinen
Keyword(s):  
Health Care ◽  
Health Care System ◽  
Structural Changes ◽  
Health Care Expenditure ◽  
Health Care Financing ◽  
Simulated Data ◽  
Health Care Reforms ◽  
Income Data ◽  
Severe Recession ◽  
Care System

Objectives: In the early 1990s the Finnish economy suffered a severe recession at the same time as health care reforms were taking place. This study examines the effects of these changes on the distribution of contributions to health care financing in relation to household income. Explanations for changes in various indicators of health care expenditure and use during that time are offered. Method: The analysis is based partly on actual income data and partly on simulated data from the base year (1990). It employs methods that allow the estimation of confidence intervals for inequality indices (the Gini coefficient and Kakwani's progressivity index). Results: In spite of the substantial decrease in real incomes during the recession, the distribution of income remained almost unaltered. The share of total health care funding derived from poorer households increased somewhat, due purely to structural changes. The financial plight of the public sector led to the share of total funding from progressive income taxes to decrease, while regressive indirect taxes and direct payments by households contributed more. Conclusions: It seems that, aside from an increased financing burden on poorer households, Finland's health care system has withstood the tremendous changes of the early 1990s fairly well. This is largely attributable to the features of the tax-financed health care system, which apportions the effects of financial and functional disturbances equitably.

Supertetrahedral Anions in the Phosphidosilicates Na1.25Ba0.875Si3P5 and Na31Ba5Si52P83

2021 ◽  
Author(s):  
Dirk Johrendt ◽  
Arthur Haffner ◽  
Otto Zeman ◽  
Thomas Bräuniger
Keyword(s):  
Solid State ◽  
Ionic Conductors ◽  
Ion Conduction ◽  
Solid State Batteries ◽  
All Solid State Batteries ◽  
Sodium And Potassium

Solid ionic conductors are one key component of all-solid-state batteries, and recent studies with lithium, sodium and potassium phosphidosilicates revealed remarkable ion conduction capabilities in these compounds. We report the...

scholarly journals Multi-Component Adsorption of Benzene, Toluene, Ethylbenzene, and Xylene from Aqueous Solutions by Montmorillonite Modified with Tetradecyl Trimethyl Ammonium Bromide

2013 ◽  
Vol 2013 ◽  
pp. 1-10 ◽  
Author(s):  
H. Nourmoradi ◽  
Mehdi Khiadani ◽  
M. Nikaeen
Keyword(s):  
Experimental Data ◽  
Aqueous Solutions ◽  
Structural Changes ◽  
Freundlich Isotherm ◽  
Isotherm Models ◽  
Ammonium Bromide ◽  
Order Kinetic ◽  
Multicomponent Adsorption ◽  
Benzene Toluene ◽  
Kinetic And Isotherm Models

Multicomponent adsorption of benzene, toluene, ethylbenzene, and xylene (BTEX) was assessed in aqueous solutions by montmorillonite modified with tetradecyl trimethyl ammonium bromide (TTAB-Mt). Batch experiments were conducted to determine the influences of parameters including loading rates of surfactant, contact time, pH, adsorbate concentration, and temperature on the adsorption efficiency. Scanning electron microscope (SEM) and X-ray diffractometer (XRD) were used to determine the adsorbent properties. Results showed that the modification of the adsorbent via the surfactant causes structural changes of the adsorbent. It was found that the optimum adsorption condition achieves with the surfactant loading rate of 200% of the cation exchange capacity (CEC) of the adsorbent for a period of 24 h. The sorption of BTEX by TTAB-Mt was in the order ofB<T<E<X. The experimental data were fitted by many kinetic and isotherm models. The results also showed that the pseudo-second-order kinetic model and Freundlich isotherm model could, respectively, be fitted to the experimental data better than other available kinetic and isotherm models. The thermodynamic study indicated that the sorption of BTEX with TTAB-Mt was achieved spontaneously and the adsorption process was endothermic as well as physical in nature. The regeneration results of the adsorbent also showed that the adsorption capacity of adsorbent after one use was 51% to 70% of original TTAB-Mt.

Analysis and Numerical Simulation of no Reacting Swirling Flow by Using URANS Approach

2021 ◽  
Vol 57 ◽  
pp. 67-79
Author(s):  
Merouane Habib ◽  
Senouci Mohammed
Keyword(s):  
Experimental Data ◽  
Numerical Simulation ◽  
Swirling Flow ◽  
Navier Stokes ◽  
Governing Equations ◽  
Simulation Based ◽  
Classical Models ◽  
Recirculation Zones ◽  
Computational Fluid Dynamics Cfd ◽  
Volume Method

In this paper, we investigate the no-reacting swirling flow by using the numerical simulation based to the unsteady Reynolds-averaged Navier-Stokes approach. The numerical simulation was realized by using a computational fluid dynamics CFD code. The governing equations are solved by using the finite volume method with two classical models of turbulence K-epsilon and Shear Stress K-ω. The objective of this paper is therefore to evaluate the performance of the two models in predicting the recirculation zones in a swirled turbulent flow. The current models are validated by comparing the numerical results of the axial, radial and tangential velocities to the experimental data from literature.

Wavelet Transform Modulus Maxima Decay Lines

2015 ◽  
pp. 48-68
Author(s):  
Andreas Kyprianou ◽  
Andreas Tjirkallis
Keyword(s):  
Experimental Data ◽  
Wavelet Transform ◽  
Damage Detection ◽  
Environmental Conditions ◽  
Simulated Data ◽  
Random Excitation ◽  
Operating Conditions ◽  
Structural Behaviour ◽  
Operational Conditions ◽  
Three Degree Of Freedom

An important task in structural health monitoring (SHM) is that of damage detection under varying environmental and operational conditions. Structures, under varying environmental conditions, change their mass, elasticity and damping properties whereas changing operational conditions cause changes to excitations. A damage detection methodology implemented in these circumstances faces serious challenges since changes to structural behaviour imparted by environmental or operational conditions could be wrongly attributed to damage. The part of a damage detection decision algorithm that removes environmental and operational effects is called normalization. In this chapter a normalization methodology that is based on the similarity between continuous wavelet transform maxima decay lines is presented. This methodology is implemented on both simulated and experimental data. Simulated data were obtained from a three degree of freedom system. Varying environmental conditions were simulated by temperature dependent stiffness parameters and operating conditions by changing the colour of random excitation. Experimental data were obtained from damaged cantilever beams that were subjected to random excitations of different colour and varying temperatures.

scholarly journals Haplotype assembly of autotetraploid potato using integer linear programing

2019 ◽  
Vol 35 (18) ◽  
pp. 3279-3286 ◽  
Author(s):  
Enrico Siragusa ◽  
Niina Haiminen ◽  
Richard Finkers ◽  
Richard Visser ◽  
Laxmi Parida
Keyword(s):  
Experimental Data ◽  
Experimental Studies ◽  
Simulated Data ◽  
Supplementary Information ◽  
Linear Programs ◽  
Plant Genomics ◽  
Optimal Method ◽  
Haplotype Assembly ◽  
Open Issue ◽  
Removal Model

Abstract Summary Haplotype assembly of polyploids is an open issue in plant genomics. Recent experimental studies on highly heterozygous autotetraploid potato have shown that available methods do not deliver satisfying results in practice. We propose an optimal method to assemble haplotypes of highly heterozygous polyploids from Illumina short-sequencing reads. Our method is based on a generalization of the existing minimum fragment removal model to the polyploid case and on new integer linear programs to reconstruct optimal haplotypes. We validate our methods experimentally by means of a combined evaluation on simulated and experimental data based on 83 previously sequenced autotetraploid potato cultivars. Results on simulated data show that our methods produce highly accurate haplotype assemblies, while results on experimental data confirm a sensible improvement over the state of the art. Availability and implementation Executables for Linux at http://github.com/Computational Genomics/HaplotypeAssembler. Supplementary information Supplementary data are available at Bioinformatics online.

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