scholarly journals Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

2021 ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Godwill Mbiti Kanyolo ◽  
Titus Masese
Keyword(s):  
Performance Enhancement ◽  
Interatomic Potential ◽  
Layered Oxides ◽  
Ionic Radii ◽  
Diffusion Channel ◽  
Atomic Potential ◽  
Exponential Increase ◽  
Potential Parameters ◽  
Insight Into

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of </b><i>A</i><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b> (where </b><i>A</i><b> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the inter-atomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K</b><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b> and Na</b><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b> relative to Li</b><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b>. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.</b><br>

scholarly journals Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

2021 ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Godwill Mbiti Kanyolo ◽  
Titus Masese
Keyword(s):  
Performance Enhancement ◽  
Interatomic Potential ◽  
Layered Oxides ◽  
Ionic Radii ◽  
Diffusion Channel ◽  
Atomic Potential ◽  
Exponential Increase ◽  
Potential Parameters ◽  
Insight Into

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of </b><i>A</i><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b> (where </b><i>A</i><b> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the inter-atomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K</b><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b> and Na</b><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b> relative to Li</b><sub>2</sub><b>Ni</b><sub>2</sub><b>TeO</b><sub>6</sub><b>. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.</b><br>

scholarly journals Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

2021 ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Godwill Mbiti Kanyolo ◽  
Titus Masese
Keyword(s):  
Performance Enhancement ◽  
Interatomic Potential ◽  
Theoretical Studies ◽  
Layered Oxides ◽  
Ionic Radii ◽  
Diffusion Channel ◽  
Exponential Increase ◽  
Potential Parameters ◽  
Insight Into

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of <i>A</i><sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> (where <i>A</i> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> and Na<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> relative to Li<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub>. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we explicitly study the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.</b><br>

scholarly journals Role of Interlayer Distance on Cationic Diffusion of Nickel-Based Honeycomb Layered Tellurates

2021 ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Godwill Mbiti Kanyolo ◽  
Titus Masese
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Crystal Chemistry ◽  
Interatomic Potential ◽  
Layered Oxides ◽  
Ionic Radii ◽  
Diffusion Channel ◽  
Exponential Increase ◽  
Potential Parameters

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of <i>A</i><sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> (where <i>A</i> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> and Na<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> relative to Li<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub>. Whence, our findings connect a wider bottleneck along the cationic diffusion channel within frameworks comprised of larger mobile cations to the improved cationic diffusion experimentally observed in honeycomb layered oxides. </b>

scholarly journals Role of Interlayer Distance on Cationic Diffusion of Nickel-Based Honeycomb Layered Tellurates

2021 ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Godwill Mbiti Kanyolo ◽  
Titus Masese
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Crystal Chemistry ◽  
Interatomic Potential ◽  
Layered Oxides ◽  
Ionic Radii ◽  
Diffusion Channel ◽  
Exponential Increase ◽  
Potential Parameters

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of <i>A</i><sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> (where <i>A</i> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> and Na<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> relative to Li<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub>. Whence, our findings connect a wider bottleneck along the cationic diffusion channel within frameworks comprised of larger mobile cations to the improved cationic diffusion experimentally observed in honeycomb layered oxides. </b>

scholarly journals Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba2RE2Si4O12F2(RE = Er3+–Lu3+) and Ba2RE2Si4O13(RE = La3+–Ho3+)

2017 ◽  
Vol 73 (5) ◽  
pp. 907-915 ◽  
Author(s):  
Kyle Fulle ◽  
Liurukara D. Sanjeewa ◽  
Colin D. McMillen ◽  
Joseph W. Kolis
Keyword(s):  
Rare Earth ◽  
Ionic Radius ◽  
Rare Earth Ions ◽  
Hydrothermal Fluids ◽  
Structural Variations ◽  
Ionic Radii ◽  
Space Group ◽  
New Compounds ◽  
Insight Into

Structural variations across a series of barium rare earth (RE) tetrasilicates are studied. Two different formulas are observed, namely those of a new cyclo-silicate fluoride, BaRE2Si4O12F2(RE = Er3+–Lu3+) and new compounds in the Ba2RE2Si4O13(RE = La3+–Ho3+) family, covering the whole range of ionic radii for the rare earth ions. The Ba2RE2Si4O13series is further subdivided into two polymorphs, also showing a dependence on rare earth ionic radius (space group P{\overline 1} for La3+–Nd3+, and space groupC2/cfor Sm3+–Ho3+). Two of the structure types identified are based on dinuclear rare earth units that differ in their crystal chemistries, particularly with respect to the role of fluorine as a structural director. The broad study of rare earth ions provides greater insight into understanding structural variations within silicate frameworks and the nature off-block incorporation in oxyanion frameworks. The single crystals are grown from high-temperature (ca953 K) hydrothermal fluids, demonstrating the versatility of the technique to access new phases containing recalcitrant rare earth oxides, enabling the study of structural trends.

Plasminogen Activation In Vivo upon Intravenous Infusion of DDAVP

1992 ◽  
Vol 67 (01) ◽  
pp. 111-116 ◽  
Author(s):  
Marcel Levi ◽  
Jan Paul de Boer ◽  
Dorina Roem ◽  
Jan Wouter ten Cate ◽  
C Erik Hack
Keyword(s):  
Monoclonal Antibodies ◽  
Plasminogen Activator ◽  
Plasma Levels ◽  
Fold Increase ◽  
Fibrinolytic System ◽  
Plasminogen Activation ◽  
Plasminogen Activator Activity ◽  
Insight Into

SummaryInfusion of desamino-d-arginine vasopressin (DDAVP) results in an increase in plasma plasminogen activator activity. Whether this increase results in the generation of plasmin in vivo has never been established.A novel sensitive radioimmunoassay (RIA) for the measurement of the complex between plasmin and its main inhibitor α2 antiplasmin (PAP complex) was developed using monoclonal antibodies preferentially reacting with complexed and inactivated α2-antiplasmin and monoclonal antibodies against plasmin. The assay was validated in healthy volunteers and in patients with an activated fibrinolytic system.Infusion of DDAVP in a randomized placebo controlled crossover study resulted in all volunteers in a 6.6-fold increase in PAP complex, which was maximal between 15 and 30 min after the start of the infusion. Hereafter, plasma levels of PAP complex decreased with an apparent half-life of disappearance of about 120 min. Infusion of DDAVP did not induce generation of thrombin, as measured by plasma levels of prothrombin fragment F1+2 and thrombin-antithrombin III (TAT) complex.We conclude that the increase in plasminogen activator activity upon the infusion of DDAVP results in the in vivo generation of plasmin, in the absence of coagulation activation. Studying the DDAVP induced increase in PAP complex of patients with thromboembolic disease and a defective plasminogen activator response upon DDAVP may provide more insight into the role of the fibrinolytic system in the pathogenesis of thrombosis.

On Metaphysics and the Political: A Polemics of Reading Baudelaire in the 1930s

2019 ◽  
Vol 58 (2) ◽  
pp. 249-259
Author(s):  
Joseph Acquisto
Keyword(s):  
Twentieth Century ◽  
Political Crisis ◽  
The Political ◽  
Modern Poetry ◽  
Progressive Politics ◽  
The World ◽  
Relationship Of ◽  
The Relationship ◽  
Insight Into

This essay examines a polemic between two Baudelaire critics of the 1930s, Jean Cassou and Benjamin Fondane, which centered on the relationship of poetry to progressive politics and metaphysics. I argue that a return to Baudelaire's poetry can yield insight into what seems like an impasse in Cassou and Fondane. Baudelaire provides the possibility of realigning metaphysics and politics so that poetry has the potential to become the space in which we can begin to think the two of them together, as opposed to seeing them in unresolvable tension. Or rather, the tension that Baudelaire animates between the two allows us a new way of thinking about the role of esthetics in moments of political crisis. We can in some ways see Baudelaire as responding, avant la lettre, to two of his early twentieth-century readers who correctly perceived his work as the space that breathes a new urgency into the questions of how modern poetry relates to the world from which it springs and in which it intervenes.

Dažu vācu muzikālo tradīciju pārnese latviešu kultūrtelpā 18. gadsimta II pusē

Letonica ◽  
2020 ◽  
Author(s):  
Māra Grudule
Keyword(s):  
18Th Century ◽  
Musical Instrument ◽  
German Society ◽  
Original Form ◽  
Musical Life ◽  
Popular Songs ◽  
Death Of Jesus ◽  
Musical Traditions ◽  
Insight Into

The article gives insight into a specific component of the work of Baltic enlightener Gotthard Friedrich Stender (1714–1796) that has heretofore been almost unexplored — the transfer of German musical traditions to the Latvian cultural space. Even though there are no sources that claim that Stender was a composer himself, and none of his books contain musical notation, the texts that had been translated by Stender and published in the collections “Jaunas ziņģes” (New popular songs, 1774) and “Ziņģu lustes” (The Joy of singing, 1785, 1789) were meant for singing and, possibly, also for solo-singing with the accompaniment of some musical instrument. This is suggested, first, by how the form of the translation corresponds to the original’s form; second, by the directions, oftentimes attached to the text, that indicate the melody; and third, by the genres of the German originals cantata and song. Stender translated several compositions into Latvian including the text of the religious cantata “Der Tod Jesu” (The Death of Jesus, 1755) by composer Karl Heinrich Graun (1754–1759); songs by various composers that were widely known in German society; as well as a collection of songs by the composer Johann Gottlieb Naumann (1741–1801) that, in its original form, was published together with notation and was intended for solo-singing (female vocals) with the accompaniment of a piano. This article reveals the context of German musical life in the second half of the 18th century and explains the role of music as an instrument of education in Baltic-German and Latvian societies.

The Role of Industry-Academia Collaborative Research in Mineral Exploration

2020 ◽  
Author(s):  
James Marlatt
Keyword(s):  
Collaborative Research ◽  
New Technologies ◽  
Mineral Exploration ◽  
Board Members ◽  
Technological Innovations ◽  
Development Programs ◽  
The University ◽  
Insight Into ◽  
Economic Mineral

ABSTRACT Many people may not be aware of the extent of Kurt Kyser's collaboration with mineral exploration companies through applied research and the development of innovative exploration technologies, starting at the University of Saskatchewan and continuing through the Queen's Facility for Isotope Research. Applied collaborative, geoscientific, industry-academia research and development programs can yield technological innovations that can improve the mineral exploration discovery rates of economic mineral deposits. Alliances between exploration geoscientists and geoscientific researchers can benefit both parties, contributing to the pure and applied geoscientific knowledge base and the development of innovations in mineral exploration technology. Through a collaboration that spanned over three decades, we gained insight into the potential for economic uranium deposits around the world in Canada, Australia, USA, Finland, Russia, Gabon, Namibia, Botswana, South Africa, and Guyana. Kurt, his research team, postdoctoral fellows, and students developed technological innovations related to holistic basin analysis for economic mineral potential, isotopes in mineral exploration, and biogeochemical exploration, among others. In this paper, the business of mineral exploration is briefly described, and some examples of industry-academic collaboration innovations brought forward through Kurt's research are identified. Kurt was a masterful and capable knowledge broker, which is a key criterion for bringing new technologies to application—a grand, curious, credible, patient, and attentive communicator—whether talking about science, business, or life and with first ministers, senior technocrats, peers, board members, first nation peoples, exploration geologists, investors, students, citizens, or friends.

Gender Differences in Empathy During Adolescence: Does Emotional Self-Awareness Matter?

2021 ◽  
pp. 003329412097663
Author(s):  
Cristina Trentini ◽  
Renata Tambelli ◽  
Silvia Maiorani ◽  
Marco Lauriola
Keyword(s):  
Gender Differences ◽  
Reactivity Index ◽  
Self Awareness ◽  
Emotional States ◽  
Personal Distress ◽  
Full Knowledge ◽  
Emotional Concern ◽  
Insight Into ◽  
Tas 20

Empathy refers to the capacity to experience emotions similar to those observed or imagined in another person, with the full knowledge that the other person is the source of these emotions. Awareness of one's own emotional states is a prerequisite for self-other differentiation to develop. This study investigated gender differences in empathy during adolescence and tested whether emotional self-awareness explained these differences. Two-hundred-eleven adolescents (108 girls and 103 boys) between 14 and 19 years completed the Interpersonal Reactivity Index (IRI) and the Toronto Alexithymia Scale (TAS-20) to assess empathy and emotional self-awareness, respectively. Overall, girls obtained higher scores than boys on IRI subscales like emotional concern, personal distress, and fantasy. Regarding emotional self-awareness, we found gender differences in TAS-20 scores, with girls reporting greater difficulty identifying feelings and less externally oriented thinking than boys. Difficulty identifying feelings explained the greatest personal distress experienced by girls. Lower externally oriented thinking accounted for girls’ greater emotional concern and fantasy. These findings offer an insight into the role of emotional self-awareness–which is essential for self-other differentiation–as an account for gender differences in empathic abilities during adolescence. In girls, difficulty identifying feelings can impair the ability to differentiate between ones’ and others’ emotions, leading them to experience self-focused and aversive responses when confronted with others’ suffering. Conversely, in boys, externally oriented thinking can mitigate personal distress when faced with others’ discomfort.

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