Publications

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Volume 2, Issue 1, (January – February 2015)

DFT design and characterization of new D-p-A compounds based on thenylenevinylene and thieno[3,4-b]pyrazine for dyes-sensitized and organic solar cells

Original Research Article

Journal of Chemistry and Materials Research Vol. 2 (1), 2015, 2–11

Aziz EL Alamy, Amina Amine, Mohamed Hamidi, Mohammed Bouachrine *


Abstract

In this work we present a detailed electronic and optical study of seven organic donor-p-acceptor dyes (D-p-A) used for dyes-sensitized solar cells (DSSCs) and organic solar cells (OSC), this new compounds based on thienylenevinylene and Thieno[3,4-b]pyrazine linked to 2-cyanoacrylic acid as acceptor and the electron-donor unit varied. The structural geometries, the electronic and optic properties of these dyes were studied by density functional theory (DFT) and time-dependent (TD/DFT) using B3LYP method and 6-31G(d) basis set. The calculated geometries indicate that these molecules are all coplanar. The obtained results reveal that the electronic excitations to the lowest singlet excited state of the studied models are all from HOMO to LUMO. In addition, the estimated values of open-circuit photovoltage (Voc) for these compounds were presented in two cases /TiO2 and /PCBM C60. The obtained results suggest that these compounds can serve as an excellent active layer and DSSC applications for organic solar cells.

Keywords: π-conjugated molecules; thienylenevinylene; Thienopyrazine; DFT; Dye-sensitized solar cells; photovoltaique; optoelectronic properties.


Received
Received in revised
Accepted
 20 October 2014
09 January 2015
09 January 2015
 

Formation and Crystallization Studies of Bioactive Glasses in Pakistan

Original Research Article

Journal of Chemistry and Materials Research Vol. 2 (1), 2015, 12–15

Phool Shahzadi *, Akhtar Shahnaz, M.Saadet khan, Wajid Ali Shah, Talib Hussain, M.Usman Alvi, Ammarah kanwal and Sajjad Hassan

Abstract

Calcium phosphate based glasses and glass ceramics are known for their bio active nature. In Na2O-CaO-SiO2-P2O5 system composition containing 40 wt. % Na2O, 45 wt. % CaO, 51 wt. % SiO2 and 6 wt. % P2O5 were studied with regard to ease of glass formation and crystallization. In this system large quantities of Calcium Oxide can be incorporated without significant increase in melting temperatures. Crystallization behavior has been studied by isothermal heat treatment at 800, 850; 900 °C. Different crystallization phases developed during heat treatment were analyzed by X-ray diffraction method. These phases are identified as Na2Ca2Si2O7, Ca2P2O7 and Na2Ca2Si3O9.thermal stability criterion indicates that glass containing 45 wt. % SiO2 is most stable glass having Tc­-Tg gap of nearly 500 °C.

Key words: Glass ceramic, calcium phosphate, crystallization phase


Received

Received in revised
  Accepted
27 September 2014
27 January 2015
07 February 2015
 

Computing the Hyper-Zagreb Index of Hexagonal Nanotubes

Original Research Article

Journal of Chemistry and Materials Research Vol. 2 (1), 2015, 16–18

Mohammad Reza Farahani *


Abstract

Let G=(V,E) is a simple connected graph with the vertex set V(G) and edge set E(G). In this paper, we compute the Hyper-Zagreb topological index HM(G)= SUM(dv+dv)2 of a family of Hexagonal Nanotubes namely: Armchair Polyhex Nanotubes TUAC6[m,n] ("m,nÎ), where dv is the degree of a vertex\atom vÎV(G)

Keywords: Molecular graphs; Hexagonal Nanotubes; Armchair Polyhex Nanotubes; Zagreb indices; Hyper-Zagreb index.


Received
  Received in revised
Accepted
04 December 2014
27 January 2015
06 February 2015
 

Utilisation of Biomass for Renewable Bienergy Development

Review Article

Journal of Chemistry and Materials Research Vol. 2 (1), 2015, 19–38

Abdeen Mustafa Omer *


Abstract

This article discusses a comprehensive review of biomass energy sources, environment and sustainable development. This includes all the biomass energy technologies, energy efficiency systems, energy conservation scenarios, energy savings and other mitigation measures necessary to reduce emissions. The current literature is reviewed regarding the ecological, social, cultural and economic impacts of biomass technology. This article gives an overview of present and future use of biomass as an industrial feedstock for production of fuels, chemicals and other materials. However, to be truly competitive in an open market situation, higher value products are required. Results suggest that biomass technology must be encouraged, promoted, invested, implemented, and demonstrated, but especially in remote rural areas.

Keywords: Biomass energy; Waste management; Environment; Sustainable development.


   Received
Received in revised
Accepted
 21 December 2014
   05 February 2015
   06 February 2015