The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effec...

In this paper, the structure of a liquid and character of its flow in carbon nanotube is investigated. A review of the literature and the results of experiments show that the simulation of fluid flow for nanoscale systems should be based on the continuum hypothesis taking into account the quantized character of the liquid in the length scale of intermolecular distances. Consideration of the flo...

Composite materials represent the important class of anisotropic materials. Unlike the previous works of authors in which estimations of long durability of an anisotropic pipe are given within the bounds of criterion of the destruction being generalization of the first theory of durability on the maximal stretching or compressing strain on the account of the process of damageability, in the giv...

The application of graphene as a nanosensor in measuring strain through its band structure around the Fermi level is investigated in this paper. The mechanical properties of graphene as well as its electronic structure are determined by using the density functional theory calculations within the framework of generalized gradient approximation. In the case of electronic properties, the simulatio...

Uranium is separated from the raffinate of Isfahan’s uranium conversion solvent extraction process by means of solvent coated magnetic nanoparticles. These particles were synthesized via chemical co-precipitation and were analyzed by XRD, TEM and TGA methods. The particles’ surface were modified with D2EHPA and analyzed with FT-IR method. The results revealed that 0.5 M nitric acid and 25% w/w ...

In this paper, topological-mathematical models based on multilineal regression analysis have been built as a model of the degradability of 26 alkylphenols through the Chemical Oxygen Demand (COD) and Biochemical Oxigen Demand (BOD5). Two models with three-variable were selected (r 2= 0.8793 and q2=0.8075 for log(1/ COD) and r2= 0.8928 and q2=0.8327 for log(1/BOD5). The models were validated by ...

Similarity searching is one of the most common methods for ligand-based virtual screening, and is normally carried out using the Tanimoto coefficient with binary fingerprints. However, a recent study has suggested that it may be less appropriate for use with weighted fingerprints in some circumstances. This paper compares the Tanimoto coefficient with other coefficients, and demonstrates that o...

Wet-spun polyacrylonitrile fibres are the main precursor for high strength carbon fibres. The properties of carbon fibres strongly depend on the structure of the precursor fibre. Polyacrylonitrile fibres were spun from solutions with varying solvent/nonsolvent content and different draw ratios. Wet-spinning is an immersion precipitation process, thus thermodynamic affinity of spinning dope to t...

Valence molecular connectivity indices are based on the concept of valence delta, δ v, that can be derived from general chemical graphs or chemical pseudographs. A general graph or pseudograph has multiple edges and loops and can be used to encode, through the valence delta, chemical entities. Two graph-theoretical concepts derived from chemical pseudographs are the intrinsic (I) and the electr...

The Cyclodextrins are of particular interest and importance in the field of inclusion and the formation of molecular complex. The aim of this work is to search by various techniques, among others: the molecular docking, the inclusion techniques, and complexations (Tail-Thread, Thread-Thread, Tail-Tail) of conformations (geometric parameters) to form inclusion complexes of beta-cyclodextrin with...