scholarly journals The Role of Zero-Point Vibration and Reactant Attraction in Exothermic Bimolecular Reactions with Submerged Potential Barriers: Theoretical Studies of the R + HBr → RH + Br (R = CH3, HO) Systems

2021 ◽  
Vol 125 (38) ◽  
pp. 8386-8396
Author(s):  
Benjámin Csorba ◽  
Péter Szabó ◽  
Szabolcs Góger ◽  
György Lendvay
Keyword(s):  
Zero Point ◽  
Theoretical Studies ◽  
Bimolecular Reactions ◽  
Potential Barriers

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

scholarly journals Anomalous transport due to Weyl fermions in the chiral antiferromagnets Mn3X, X = Sn, Ge

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Taishi Chen ◽  
Takahiro Tomita ◽  
Susumu Minami ◽  
Mingxuan Fu ◽  
Takashi Koretsune ◽  
...  
Keyword(s):  
Technological Innovation ◽  
Essential Role ◽  
Condensed Matter ◽  
Zero Field ◽  
Theoretical Studies ◽  
Planar Hall Effect ◽  
Topological States ◽  
Experimental And Theoretical Studies ◽  
Weyl Fermions

AbstractThe recent discoveries of strikingly large zero-field Hall and Nernst effects in antiferromagnets Mn3X (X = Sn, Ge) have brought the study of magnetic topological states to the forefront of condensed matter research and technological innovation. These effects are considered fingerprints of Weyl nodes residing near the Fermi energy, promoting Mn3X (X = Sn, Ge) as a fascinating platform to explore the elusive magnetic Weyl fermions. In this review, we provide recent updates on the insights drawn from experimental and theoretical studies of Mn3X (X = Sn, Ge) by combining previous reports with our new, comprehensive set of transport measurements of high-quality Mn3Sn and Mn3Ge single crystals. In particular, we report magnetotransport signatures specific to chiral anomalies in Mn3Ge and planar Hall effect in Mn3Sn, which have not yet been found in earlier studies. The results summarized here indicate the essential role of magnetic Weyl fermions in producing the large transverse responses in the absence of magnetization.

scholarly journals Media Massa dalam Situasi Konflik: dari Bandwagon Effect Sampai Peace Narrative

2017 ◽  
Vol 1 (6) ◽  
pp. 503
Author(s):  
Aloysius Ranggabumi Nuswantoro
Keyword(s):  
Public Opinion ◽  
Public Space ◽  
Theoretical Studies ◽  
Bandwagon Effect ◽  
Conflict Situations ◽  
The Media ◽  
The Relationship

Conflict occurs between two or more parties with different interests. Media related to conflict. The ability of the media to influence public opinion is the biggest element in the relationship between media with conflict. The media in this context can be a party that sparked the conflict but could also act as resolutor conflict. Media as a provocateur when play became an arm of one of the conflicting parties, while a conciliator conflict when showing neutrality and information that tends to peace (peace narrative). And theoretical studies should be conducted searches empirical facts on this subject, to clarify the position, the position and role of media in conflict situations. The results can also be used to see the extent to which the media contribute to creating conditions of public space and democratic deliberative. Against this, the choice to stick with journalism be the most appropriate choice for the media in an effort to maintain its position as an agent of democracy in society.

scholarly journals Cognitive processes development of future interpreters in the course of the professional training

2019 ◽  
Vol 8 (1) ◽  
pp. 303-307
Author(s):  
Nadezhda Pavlovna Timofeeva ◽  
Yuliya Aleksandrovna Fokeeva ◽  
Lidiya Arkadyevna Fedorchukova
Keyword(s):  
Cognitive Processes ◽  
Professional Training ◽  
Cross Cultural ◽  
Skills Development ◽  
Theoretical Studies ◽  
Student Groups ◽  
Analysis Of Results ◽  
Cultural Dialogue ◽  
Oral Skills

The paper deals with the specifics of interpretation skills development. The authors review the role of an interpreter in the act of communication, point out different aspects of interpretation, the success of which is determined by the ability for cross-cultural dialogue. As far as several sensory channels in the work of the interpreter are used, the necessity of special training of concentration, memory, thinking and oral skills and abilities is stated. Moreover the ways of cognitive processes development of future interpreters are described. It should be noted that a set of special exercises for cognitive processes perfection is given. The technique was tested during the training of third-year students studied interpreting. The paper contains a comparative analysis of results taken from diagnostics of both student groups training by the mentioned system of tasks and student groups training without this system. The studies carried out show that students training with special set of exercises focused on cognitive processes development demonstrate higher results. The data obtained can be used for further theoretical studies and for search of progressive methodical decisions.

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>

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