scholarly journals Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m-fluorotoluene: Can meta and para substitution be directly compared?

AIP Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 125206 ◽  
Author(s):  
Alexander R. Davies ◽  
David J. Kemp ◽  
Timothy G. Wright
Keyword(s):  
Internal Energy ◽  
Electronic Excitation ◽  
Methyl Torsion

Challenges, Concerns, and Perspectives for Poland's Energy Transition during Global COVID-19 Pandemic

2020 ◽  
Vol 1 (2) ◽  
pp. 169-173
Author(s):  
Andrzej Lorkowski ◽  
Robert Jeszke
Keyword(s):  
Internal Energy ◽  
Energy Transition ◽  
Energy Transformation ◽  
Modern Times ◽  
Current Discussion ◽  
The Face ◽  
National Governments ◽  
The Eu ◽  
At Home

The whole world is currently struggling with one of the most disastrous pandemics to hit in modern times – Covid-19. Individual national governments, the WHO and worldwide media organisations are appealing for humanity to universally stay at home, to limit contact and to stay safe in the ongoing fight against this unseen threat. Economists are concerned about the devastating effect this will have on the markets and possible outcomes. One of the countries suffering from potential destruction of this situation is Poland. In this article we will explain how difficult internal energy transformation is, considering the long-term crisis associated with the extraction and usage of coal, the European Green Deal and current discussion on increasing the EU 2030 climate ambitions. In the face of an ongoing pandemic, the situation becomes even more challenging with each passing day.

Deterministic Mechanism of Irreversibility

2018 ◽  
Vol 14 (3) ◽  
pp. 5708-5733 ◽  
Author(s):  
Vyacheslav Michailovich Somsikov
Keyword(s):  
Internal Energy ◽  
Hamiltonian Systems ◽  
Classical Mechanics ◽  
Motion Equation ◽  
Holonomic Constraints ◽  
Dissipative Processes ◽  
Motion Energy ◽  
Analytical Review ◽  
History Of ◽  
Material Points

The analytical review of the papers devoted to the deterministic mechanism of irreversibility (DMI) is presented. The history of solving of the irreversibility problem is briefly described. It is shown, how the DMI was found basing on the motion equation for a structured body. The structured body was given by a set of potentially interacting material points. The taking into account of the body’s structure led to the possibility of describing dissipative processes. This possibility caused by the transformation of the body’s motion energy into internal energy. It is shown, that the condition of holonomic constraints, which used for obtaining of the canonical formalisms of classical mechanics, is excluding the DMI in Hamiltonian systems. The concepts of D-entropy and evolutionary non-linearity are discussed. The connection between thermodynamics and the laws of classical mechanics is shown. Extended forms of the Lagrange, Hamilton, Liouville, and Schrödinger equations, which describe dissipative processes, are presented.

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

2019 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Electronic Excitation ◽  
Ring Structure ◽  
Molecular Properties ◽  
Molecular Vibration ◽  
Full Characterization ◽  
Long Time ◽  
Almost All

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

2019 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Electronic Excitation ◽  
Ring Structure ◽  
Molecular Properties ◽  
Molecular Vibration ◽  
Full Characterization ◽  
Long Time ◽  
Almost All

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

SMART NETWORKS FOR DIGITALIZATION OF URBAN ECONOMY WITHIN THE FRAMEWORK OF THE “SMART CITY”

2020 ◽  
Vol 3 (8) ◽  
pp. 21-27
Author(s):  
S. V. PROKOPCHINA ◽  
Keyword(s):  
Energy Consumption ◽  
Internal Energy ◽  
Energy Management ◽  
Energy Security ◽  
Smart City ◽  
Urban Economy ◽  
Training Center ◽  
Energy Audit ◽  
Intelligent Networks ◽  
Industrial Energy

The article deals with methodological and practical issues of building Bayesian intelligent networks (BIS) for digitalization of urban economy based on the principles of the “Smart city” concept. The BIS complex as a whole corresponds to the architecture of urban household management complexes for construction and industrial energy purposes for solving the problems of internal energy audit, accounting for energy consumption, ensuring energy security of enterprises and territories, in Addition, the system can become the basis for the implementation of a training center for energy management and housing.

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