Geodesic Formulation of the Least Motion Principle in Chemical Reactivity

1992 ◽  
Vol 57 (2) ◽  
pp. 232-240 ◽  
Author(s):  
Martin Strnad ◽  
Robert Ponec
Keyword(s):  
Mathematical Model ◽  
Hilbert Space ◽  
Structural Changes ◽  
Chemical Reactivity ◽  
The State ◽  
Pericyclic Reactions ◽  
Electron States ◽  
Intuitive Criterion

In this study an attempt is presented at the quantitative formulation of the old intuitive criterion for the characterization of chemical reactivity known as the principle of the least motion. The proposed formulation originates from the abstract mathematical model, within the framework of which the criterion of minimal structural changes is realized by the requirement of minimal changes of the state vectors in the Hilbert space of electron states. The presented approach is demonstrated on the practical example of pericyclic reactions for which its results correctly reproduce the conclusions of Woodward-Hoffmann rules.

Topological aspects of chemical reactivity. On the possible use of similarity index in characterizing the transition state structure in concerted pericyclic reactions

1987 ◽  
Vol 52 (6) ◽  
pp. 1375-1385
Author(s):  
Robert Ponec
Keyword(s):  
Transition State ◽  
Chemical Reactivity ◽  
Transition States ◽  
Similarity Index ◽  
Pericyclic Reactions ◽  
State Structure ◽  
Transition State Structure ◽  
Topological Similarity

The use of the topological similarity index as a simple means for classification and characterization of the structure of the transition states in concerted pericyclic reactions is discussed. The suggested formulation makes it possible to bring a quantitative aspects into the empirical Dewar's classification of transition states in terms of aromaticity and/or antiaromaticity.

Topological Aspects of Chemical Reactivity. Electron Correlation in the Course of Chemical Reactions

1993 ◽  
Vol 58 (8) ◽  
pp. 1751-1760 ◽  
Author(s):  
Robert Ponec ◽  
Martin Strnad
Keyword(s):  
Chemical Reactions ◽  
Electron Correlation ◽  
Energy Barrier ◽  
Chemical Reactivity ◽  
Similarity Index ◽  
Pericyclic Reactions ◽  
Correlation Effects ◽  
Transient Species

The second order similarity index gRP, which has been proposed recently as a new means for a qualitative characterization of correlation effects in chemical reactivity, was generalized by incorporation into a topological model of the overlap determinant method. The resulting approach, which provides information about the variation of electron correlation during chemical reactions, was applied to the investigation of several selected pericyclic reactions. Consistent with what can be expected, the role of electron correlation was found to be the most critical for transition states of other transient species near the top of the energy barrier. The systematic differences in the extent of electron correlation between allowed and forbidden reactions are also discussed.

Thermal characterization of ABS-Graphene blended three dimensional printed functional prototypes for electro chemical energy storage

2018 ◽  
Vol 1 (1) ◽  
pp. 1-11 ◽  
Author(s):  
Kamaljit Singh Boparai ◽  
Rupinder Singh
Keyword(s):  
Energy Storage ◽  
Structural Changes ◽  
Fused Deposition Modeling ◽  
Morphological Changes ◽  
Three Dimensional ◽  
Thermal Characterization ◽  
Chemical Energy ◽  
Flow Index ◽  
Fused Deposition

This study highlights the thermal characterization of ABS-Graphene blended three dimensional (3D) printed functional prototypes by fused deposition modeling (FDM) process. These functional prototypes have some applications as electro-chemical energy storage devices (EESD). Initially, the suitability of ABS-Graphene composite material for FDM applications has been examined by melt flow index (MFI) test. After establishing MFI, the feedstock filament for FDM has been prepared by an extrusion process. The fabricated filament has been used for printing 3D functional prototypes for printing of in-house EESD. The differential scanning calorimeter (DSC) analysis was conducted to understand the effect on glass transition temperature with the inclusion of Graphene (Gr) particles. It has been observed that the reinforced Gr particles act as a thermal reservoir (sink) and enhances its thermal/electrical conductivity. Also, FT-IR spectra realized the structural changes with the inclusion of Gr in ABS matrix. The results are supported by scanning electron microscopy (SEM) based micrographs for understanding the morphological changes.

LIVING STANDARDS AND PROPORTIONS AFFECTING FOR STRUCTURAL CHANGES IN THE ECONOMY

2020 ◽  
Vol 2 (9) ◽  
pp. 42-46
Author(s):  
G. T. PULATOVA ◽  
◽  
T. A. KADYROV ◽  
Keyword(s):  
Economic Growth ◽  
Theoretical Analysis ◽  
Structural Changes ◽  
Well Being ◽  
The State ◽  
Living Standards ◽  
Total Production ◽  
Direct Connection ◽  
Fund Industry ◽  
Time Changes

This article considers the direct connection of the state of living of the population with the structures of the economy. In this regard, it is noted that the territorial aspects of the structure of the economy are also factors in shaping the structure of people 's needs, despite the fact that the latter are poorly structured. The study showed that the extent of structural changes in the economy, apart from the needs of the population, is affected by such critical proportions as the ratio of production to consumption, the savings fund to consumption fund, industry and agriculture, growth of production and transport development, growth of cash incomes of the population and their commodity coverage. In total production theoretical analysis has also shown that structural changes in the economy depend on the level of change in the share of each sector of the economy At the same time, changes also affect economic growth and human well-being in different ways.

scholarly journals Modelling the impact of delaying vaccination against SARS-CoV-2 assuming unlimited vaccine supply

2021 ◽  
Vol 18 (1) ◽  
Author(s):  
Marcos Amaku ◽  
Dimas Tadeu Covas ◽  
Francisco Antonio Bezerra Coutinho ◽  
Raymundo Soares Azevedo ◽  
Eduardo Massad
Keyword(s):  
Mathematical Model ◽  
Vaccination Campaign ◽  
Vaccination Rate ◽  
Sao Paulo ◽  
The State ◽  
São Paulo ◽  
Health Authorities ◽  
The World ◽  
The Moment ◽  
The Impact

Abstract Background At the moment we have more than 177 million cases and 3.8 million deaths (as of June 2021) around the world and vaccination represents the only hope to control the pandemic. Imperfections in planning vaccine acquisition and difficulties in implementing distribution among the population, however, have hampered the control of the virus so far. Methods We propose a new mathematical model to estimate the impact of vaccination delay against the 2019 coronavirus disease (COVID-19) on the number of cases and deaths due to the disease in Brazil. We apply the model to Brazil as a whole and to the State of Sao Paulo, the most affected by COVID-19 in Brazil. We simulated the model for the populations of the State of Sao Paulo and Brazil as a whole, varying the scenarios related to vaccine efficacy and compliance from the populations. Results The model projects that, in the absence of vaccination, almost 170 thousand deaths and more than 350 thousand deaths will occur by the end of 2021 for Sao Paulo and Brazil, respectively. If in contrast, Sao Paulo and Brazil had enough vaccine supply and so started a vaccination campaign in January with the maximum vaccination rate, compliance and efficacy, they could have averted more than 112 thousand deaths and 127 thousand deaths, respectively. In addition, for each month of delay the number of deaths increases monotonically in a logarithmic fashion, for both the State of Sao Paulo and Brazil as a whole. Conclusions Our model shows that the current delay in the vaccination schedules that is observed in many countries has serious consequences in terms of mortality by the disease and should serve as an alert to health authorities to speed the process up such that the highest number of people to be immunized is reached in the shortest period of time.

scholarly journals Differential Games for an Infinite 2-Systems of Differential Equations

Mathematics ◽  
2021 ◽  
Vol 9 (13) ◽  
pp. 1467
Author(s):  
Muminjon Tukhtasinov ◽  
Gafurjan Ibragimov ◽  
Sarvinoz Kuchkarova ◽  
Risman Mat Hasim
Keyword(s):  
Hilbert Space ◽  
Differential Equations ◽  
Differential Games ◽  
Differential Game ◽  
Infinite System ◽  
The State ◽  
Geometric Constraints ◽  
Control Parameters ◽  
Systems Of Differential Equations ◽  
Pursuit And Evasion

A pursuit differential game described by an infinite system of 2-systems is studied in Hilbert space l2. Geometric constraints are imposed on control parameters of pursuer and evader. The purpose of pursuer is to bring the state of the system to the origin of the Hilbert space l2 and the evader tries to prevent this. Differential game is completed if the state of the system reaches the origin of l2. The problem is to find a guaranteed pursuit and evasion times. We give an equation for the guaranteed pursuit time and propose an explicit strategy for the pursuer. Additionally, a guaranteed evasion time is found.

scholarly journals Films and Materials Derived from Aminomalononitrile

Processes ◽  
2021 ◽  
Vol 9 (1) ◽  
pp. 82
Author(s):  
Helmut Thissen ◽  
Richard A. Evans ◽  
Vincent Ball
Keyword(s):  
Surface Chemistry ◽  
Surface Functionalization ◽  
State Of The Art ◽  
Chemical Reactivity ◽  
The State ◽  
Deposition Kinetics ◽  
Conformal Coating ◽  
Early Atmosphere ◽  
Living Organisms ◽  
Hypothetical Structure

In recent years major advances in surface chemistry and surface functionalization have been performed through the development, most often inspired by living organisms, of versatile methodologies. Among those, the contact of substrates with aminomalononitrile (AMN) containing solutions at pH = 8.5 allows a conformal coating to be deposited on the surface of all known classes of material. Since AMN is a molecule probably formed in the early atmosphere of our planet and since HCN-based compounds have been detected on many comets and Titan (Saturn’s largest moon) it is likely that such molecules will open a large avenue in surface functionalization mostly for bio-applications. This mini review describes the state of the art of AMN-based coatings from their deposition kinetics, composition, chemical reactivity, hypothetical structure to their first applications as biomaterials. Finally, the AMN-based versatile coatings are compared to other kinds of versatile coating based on catecholamines and polyphenols.

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