scholarly journals The measure of irregularities of nanosheets

Open Physics ◽  
2020 ◽  
Vol 18 (1) ◽  
pp. 419-431
Author(s):  
Zahid Iqbal ◽  
Muhammad Ishaq ◽  
Adnan Aslam ◽  
Muhammad Aamir ◽  
Wei Gao
Keyword(s):  
Statistical Approach ◽  
Chemical Properties ◽  
Polymeric Materials ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Characterization ◽  
Physical And Chemical ◽  
And Chemical Properties

AbstractNanosheets are two-dimensional polymeric materials, which are among the most active areas of investigation of chemistry and physics. Many diverse physicochemical properties of compounds are closely related to their underlying molecular topological descriptors. Thus, topological indices are fascinating beginning points to any statistical approach for attaining quantitative structure–activity (QSAR) and quantitative structure–property (QSPR) relationship studies. Irregularity measures are generally used for quantitative characterization of the topological structure of non-regular graphs. In various applications and problems in material engineering and chemistry, it is valuable to be well-informed of the irregularity of a molecular structure. Furthermore, the estimation of the irregularity of graphs is helpful for not only QSAR/QSPR studies but also different physical and chemical properties, including boiling and melting points, enthalpy of vaporization, entropy, toxicity, and resistance. In this article, we compute the irregularity measures of graphene nanosheet, H-naphtalenic nanosheet, {\text{SiO}}_{2} nanosheet, and the nanosheet covered by {C}_{3} and {C}_{6}.

scholarly journals Microscopy and Microanalysis of Nano-Scale Materials

2006 ◽  
Vol 14 (5) ◽  
pp. 6-15 ◽  
Author(s):  
J. R. Michael ◽  
L. N. Brewer ◽  
D. C. Miller ◽  
K. R. Zavadil ◽  
S. V. Prasad ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Structure Property ◽  
Length Scales ◽  
Full Characterization ◽  
Microelectronic Devices ◽  
Structure Property Relationship ◽  
Scientists And Engineers ◽  
Physical And Chemical ◽  
And Chemical Properties

Material scientists and engineers continue to developmaterials and structures that are ever smaller. Some of this engineering is to simply domore with less while the science of nanomaterials allows new materials to be produced with a novel range of physical and chemical properties due to the small length scales of the microstructural features of thematerials. Currently, nanoscalematerials have been produced with a diverse set of useful properties and can be found in common substances like sunscreen or technologically advanced microelectronic devices. A complete understanding of materials is based on knowledge of the processing used to produce an interesting material coupled with a full characterization of the structure that results. It is this structure/property relationship that is the basis of understanding any newmaterial developed at all length scales.

scholarly journals Some Topological Measures for Nicotine

2020 ◽  
pp. 287-296
Author(s):  
Abaid ur Rehman Virk
Keyword(s):  
Topological Index ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Physical And Chemical Properties ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationship ◽  
Topological Measures ◽  
Physical And Chemical ◽  
And Chemical Properties

A topological index is a quantity expressed as a number that help us to catch symmetry of chemical compounds. With the help of quantitative structure property relationship (QSPR), we can guess physical and chemical properties of several chemical compounds. Here, we will compute Shingali & Kanabour, Gourava and hype Gourava indices for the chemical compound Nicotine.

scholarly journals Comparison of Irregularity Indices of Several Dendrimers Structures

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 662 ◽  
Author(s):  
Dongming Zhao ◽  
Zahid Iqbal ◽  
Rida Irfan ◽  
Muhammad Anwar Chaudhry ◽  
Muhammad Ishaq ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Studies ◽  
Irregularity Index ◽  
Boiling Points ◽  
Vertex Degrees ◽  
Physical And Chemical

Irregularity indices are usually used for quantitative characterization of the topological structures of non-regular graphs. In numerous problems and applications, especially in the fields of chemistry and material engineering, it is useful to be aware of the irregularity of a molecular structure. Furthermore, the evaluation of the irregularity of graphs is valuable not only for quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies but also for various physical and chemical properties, including entropy, enthalpy of vaporization, melting and boiling points, resistance, and toxicity. In this paper, we will restrict our attention to the computation and comparison of the irregularity measures of different classes of dendrimers. The four irregularity indices which we are going to investigate are σ irregularity index, the irregularity index by Albertson, the variance of vertex degrees, and the total irregularity index.

On eccentricity-based topological descriptors of water-soluble dendrimers

2018 ◽  
Vol 74 (1-2) ◽  
pp. 25-33 ◽  
Author(s):  
Zahid Iqbal ◽  
Muhammad Ishaq ◽  
Adnan Aslam ◽  
Wei Gao
Keyword(s):  
Molecular Structure ◽  
Chemical Properties ◽  
Topological Indices ◽  
Water Soluble ◽  
Connectivity Index ◽  
Topological Descriptors ◽  
Physical And Chemical Properties ◽  
Eccentric Connectivity Index ◽  
Physical And Chemical ◽  
And Chemical Properties

AbstractPrevious studies show that certain physical and chemical properties of chemical compounds are closely related with their molecular structure. As a theoretical basis, it provides a new way of thinking by analyzing the molecular structure of the compounds to understand their physical and chemical properties. The molecular topological indices are numerical invariants of a molecular graph and are useful to predict their bioactivity. Among these topological indices, the eccentric-connectivity index has a prominent place, because of its high degree of predictability of pharmaceutical properties. In this article, we compute the closed formulae of eccentric-connectivity–based indices and its corresponding polynomial for water-soluble perylenediimides-cored polyglycerol dendrimers. Furthermore, the edge version of eccentric-connectivity index for a new class of dendrimers is determined. The conclusions we obtained in this article illustrate the promising application prospects in the field of bioinformatics and nanomaterial engineering.

scholarly journals AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

Química Nova ◽  
2021 ◽  
Author(s):  
Kamila Ody ◽  
João Jesus ◽  
Carlos Cava ◽  
Anderson Albuquerque ◽  
Ary Maia ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Density Functionals ◽  
Monoclinic Structure ◽  
Functional Theory ◽  
Periodic Models ◽  
Physical And Chemical ◽  
And Chemical Properties

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

scholarly journals Characterization of gelatins from Nile tilapia skins preserved by freezing and salting

2019 ◽  
Vol 40 (6) ◽  
pp. 2581
Author(s):  
Adriana Cristina Bordignon ◽  
Maria Luiza Rodrigues de Souza ◽  
Eliane Gasparino ◽  
Edson Minoru Yajima ◽  
Jesuí Vergílio Visentainer ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Nile Tilapia ◽  
Saturated Fatty Acids ◽  
Chemical Properties ◽  
Monounsaturated Fatty Acids ◽  
Gel Strength ◽  
Physical And Chemical Properties ◽  
Physical And Chemical ◽  
And Chemical Properties

After Nile tilapia skin was preserved using the methods of freezing and dry salting, characteristics of skin gelatin were evaluated with regard to yield, rheological features and physical and chemical properties. Preservation was performed after filleting, at which time skins were either frozen (-18°C) for 7 days or salted (25°C) for 7 days. Although no differences (p > 0.05) were observed with respect to humidity, protein, lipid, ash and calcium levels, gelatin from salted skins had a higher concentration of iron relative to frozen skins. Further, twenty-three fatty acids were detected in salted skins compared with merely three found in skin derived gelatin. Of amino acids found, glycine, alanine, proline and arginine were the most abundant. Hydroxyproline abundance in salted and frozen skin gelatin were 8.76% and 8.71%, respectively. In addition, salted skin gelatins had a greater accumulation of saturated fatty acids and lower rates of monounsaturated fatty acids. Salted skin gelatin had the highest yield (18g × 100g-1), gel strength (200 g) and viscosity (19.02mPas) when compared to the yield (17g × 100g-1), gel strength (12.7g) and viscosity (9.16 mPas) of frozen skins. Results show that gelatin from dry salted skin had the best yield and also had relatively better rheological properties, more iron, and better coloration relative to gelatin obtained from frozen skins of Nile tilapia.

Characterization of Shivirtui Zeolite Modified with Aluminum Oxyhydroxide Nanofibers

2019 ◽  
Vol 942 ◽  
pp. 40-49
Author(s):  
Yulia Murashkina ◽  
Olga B. Nazarenko
Keyword(s):  
Chemical Properties ◽  
Nitrogen Adsorption ◽  
X Ray Diffraction ◽  
Scanning Electronic Microscopy ◽  
Electronic Microscopy ◽  
X Ray ◽  
Physical And Chemical ◽  
And Chemical Properties ◽  
Aluminum Oxyhydroxide

Natural zeolite of Shivirtui deposit (Russia) was modified with nanofibers of aluminum oxyhydroxide AlOOH. Aluminum oxyhydroxide nanofibers were produced at the heating and oxidation of aluminum powder with water. The properties of modified zeolite were investigated by means of X-ray diffraction, transmission electronic microscopy, scanning electronic microscopy, low-temperature nitrogen adsorption, thermal analysis, and Fourier transform infrared spectroscopy. It was found that water content in the modified sample of zeolite was about 15 %. Based on the study of the physical and chemical properties, shivirtui zeolite modified with nanofibers of aluminum oxyhydroxide can be proposed for use as a flame-retardant additive to polymers.

scholarly journals Characterization of Engineering Plastics Plasticized Using Supercritical CO2

Polymers ◽  
2020 ◽  
Vol 12 (1) ◽  
pp. 134
Author(s):  
Masaki Watanabe ◽  
Yoshihide Hashimoto ◽  
Tsuyoshi Kimura ◽  
Akio Kishida
Keyword(s):  
Molecular Weight ◽  
Supercritical Co2 ◽  
Chemical Properties ◽  
Molding Process ◽  
Test Pieces ◽  
Engineering Plastics ◽  
Transition Points ◽  
Physical And Chemical ◽  
And Chemical Properties

The purpose of this study was to evaluate the physical and chemical properties of engineering plastics processed using supercritical CO2. First, we prepared disk-shaped test pieces via a general molding process, which were plasticized using supercritical CO2 at temperatures lower than the glass-transition points of engineering plastics. Amorphous polymers were plasticized, and their molecular weight remained nearly unchanged after treatment with supercritical CO2. The mechanical strength significantly decreased despite the unchanged molecular weight. The surface roughness and contact angle increased slightly, and electrical properties such as the rate of charging decreased significantly. These results suggest that supercritical CO2 could be used for a new molding process performed at lower temperatures than those used in general molding processes, according to the required properties.

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