fatemeh karimi tabar was born in asadabad/hamedan (iran) in 1986. she completed her b.sc. in chemistry in 2008 from bu-ali sina university, hamedan, iran. she was graduated from m.sc. degree in organic chemistry from shiraz university 2010, shiraz, iran. she is currently organic chemistry ph.d student under the supervision of prof. m.a. zolfigol and prof. a. khazaei in department of chemistry a...

Introduction Conclusions References Tables Figures Back Close Abstract Introduction Conclusions References Tables Figures Back Close Abstract We briefly present in this short paper some issues related to the development and the validation of the three-dimensional chemistry-transport model Polair. Numerical studies have been performed in order to let Polair be an efficient and robust solver. Thi...

The concept of molecular structure is one the most important concepts in the development of the scientific knowledge of the XX century. As a matter of fact the reasoning based on the molecular structure has been the main engine for the great development of physical chemistry, molecular physics, organic chemistry, quantum chemistry, chemical synthesis, polymer chemistry, medicinal chemistry, etc...

Practically, an accurate combustion chemistry model is of great importance in engine simulations when it is combined with the computational fluid dynamics computations. Syngas is used as one of the fuel options in internal combustion engines. In the current work, we optimize a combustion chemistry model of syngas using machine learning algorithms. Result shows that the optimized model can achie...

Economies can be modelled using Artificial Chemistry approaches. In this contribution we discuss the development of such a model starting from the well-known von Neumann’s technology matrices. Skills and technologies that allow the transformation of raw materials into products are introduced in a form akin to chemical reactions. The dynamic flow of materials in such a system is simulated and co...

We study a model arising in chemistry where n elements numbered 1, 2, . . . , n are randomly permuted and if i is immediately to the left of i + 1 then they become stuck together to form a cluster. The resulting clusters are then numbered and considered as elements, and this process keeps repeating until only a single cluster is remaining. In this article we study properties of the distribution...

Large scale chemical reaction networks are a ubiquitous phenomenon, from the metabolism of living cells to processes in planetary atmospheres and chemical technology. At least some of these networks exhibit distinctive global features such as the "small world" behavior. The systematic study of such properties, however, suffers from substantial sampling biases in the few networks that are known ...

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