Scientific Program

Conference Series Ltd invites all the participants across the globe to attend 8th International Conference on Physical and Theoretical Chemistry Paris, France.

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Scientific Program Day 1

Day 1 :

  • Theoretical and Computational Chemistry
Speaker

Chair

David López-Durán

University of Córdoba, spain

Session Introduction

David Lopez Duran

University of Córdoba, Spain

Title: Influence of the geometrical arrangement in the donor-acceptor gap of organic photovoltaics
Speaker
Biography:

David López Durán is Lecturer in the Department of Physics of the University of Córdoba (UCO, Spain). He obtained the MSc degree in the Complutense University of Madrid (Spain), and his PhD in the Fundamental Physics Institute (FPI) of the Spanish National Research Council (SNRC) in Madrid.

He has developed his work in La Sapienza, University of Rome (Italy), Argonne National Laboratory, IL (USA), and CIC Nanogune, San Sebastián (Spain), among others. His research topics are: weakly bound molecular clusters, collisions of molecules at low and ultralow temperatures, and potential energy surfaces of small molecular aggregates.

Abstract:

The need to find easily renewable and environmentally friendly energy sources is nowadays a global quest and solution-processed organic solar cells have attracted attention [1]. They are formed by mixed donor and acceptor molecules, and one of the most important parameters to study is the difference between the highest occupied molecular orbital (HOMO) of the donor and the lowest unoccupied molecular orbital (LUMO) of the acceptor, which is commonly known as the HOMO-LUMO band gap, or simply, gap. In this work, the polymer 4mod-BT [2] has been considered as donor, while the 4TIC molecule [3] has been selected as acceptor. We have explored their gas-phase packing problem through an ab-initio random structure search [4], in which each single calculation has been performed within the DFT framework implemented in the SIESTA code [5].

The conclusion we arrive to is that the gap varies within 0.3 eV, which is a significant value considering that gaps in this context are not much larger than 1 eV. Moreover, the gap is not found to correlate with the binding energy of the pair (for details, see Ref. [6]).

 

  • others

Chair

Alemzewde Ayalew

Hawassa University ,Ethiopia

Session Introduction

Alemzewde Ayalew Anteneh

Hawass University, Ethiopia

Title: Mathematical Model and Analysis on the Impact of Aware- ness Campaign and Asymptomatic Human Immigrants in the Trans- mission of Covid-19
Biography:

I have completed my postgraduation at the age of 27 years in August 2019G.C,
Arba-Minch University, Ethiopia and bachelor's degree from Mekelle univer-
sity, Ethiopia. I have published 1 paper in BioMed Research International
(Hindawi) journal. Now I am a lecturer with educational level Masters (Msc)
and working in Hawassa University, Ethiopia.

Abstract:

In this study, an autonomous type deterministic nonlinear math-
ematical model that explains the transmission dynamics of COVID-
19 is proposed and analyzed by considering awareness campaign be-
tween humans and infectives of COVID-19 asymptomatic human im-
migrants. Unlike some of other previous model studies about this dis-
ease, we have taken into account the impact of awareness campaign
between humans and infectives of COVID-19 asymptomatic human
immigrants on COVID-19 transmission. The existence and unique-
ness of model solutions are proved using the fundamental existence
and uniqueness theorem.
We also showed positivity and the invariant region of the model sys-
tem with initial conditions in a certain meaningful set. The model
exhibits two equilibria: disease (COVID-19) free and COVID-19 per-
sistent equilibrium points and also the basic reproduction number, R0
which is derived via the help of next generation approach. Our ana-
lytical analysis showed that disease-free equilibrium point is obtained
only in the absence of asymptomatic COVID-19 human immigrants
and disease (COVID-19) in the population. Moreover, local stabil-
ity of disease-free equilibrium point is verifed via the help of Jacobian
and Hurwitz criteria, and the global stability is verifed using Castillo-
Chavez and Song approach.
The disease-free equilibrium point is both locally and globally asymp-
totically stable whenever R0 < 1, so that disease dies out in the popu-
lation. If R0 > 1, then disease-free equilibrium point is unstable while
the endemic equilibrium point exists and stable, which implies the
disease persist and reinvasion will occur within a population. Further-
more, sensitivity analysis of the basic reproduction number, R0 with
respect to model parameters, is computed to identify the most in
uen-
tial parameters in transmission as well as in the control of COVID-19.
Finally, some numerical simulations are illustrated to verify the theo-
retical results of the model.