M-Polynomials and Degree-Based Topological Indices of the Crystallographic Structure of Molecules

Topological indices are numerical parameters used to study the physical and chemical properties of compounds. In quantitative structure–activity relationship QSARs, topological indices correlate the biological activity of compounds with their physical properties like boiling point, stability, melting point, distortion, and strain energy etc. In this paper, we determined the M-polynomials of the crystallographic structure of the molecules Cu2O and TiF2 [p,q,r]. Then we derived closed formulas for some well-known topological indices using calculus. In the end, we used Maple 15 to plot surfaces associated with the topological indices of Cu2O and TiF2 [p,q,r].

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Topological Indices of Para-line Graphs of V-Phenylenic Nanostructures

Open Mathematics ◽

10.1515/math-2019-0020 ◽

2019 ◽

Vol 17 (1) ◽

pp. 260-266 ◽

Cited By ~ 2

Author(s):

Imran Nadeem ◽

Hani Shaker ◽

Muhammad Hussain ◽

Asim Naseem

Keyword(s):

Chemical Properties ◽

Topological Indices ◽

Structural Chemistry ◽

Line Graphs ◽

Physical And Chemical Properties ◽

Graph Invariants ◽

Molecular Graphs ◽

Physical And Chemical ◽

And Chemical Properties

Abstract The degree-based topological indices are numerical graph invariants which are used to correlate the physical and chemical properties of a molecule with its structure. Para-line graphs are used to represent the structures of molecules in another way and these representations are important in structural chemistry. In this article, we study certain well-known degree-based topological indices for the para-line graphs of V-Phenylenic 2D lattice, V-Phenylenic nanotube and nanotorus by using the symmetries of their molecular graphs.

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On eccentricity-based topological descriptors of water-soluble dendrimers

Zeitschrift für Naturforschung C ◽

10.1515/znc-2018-0123 ◽

2018 ◽

Vol 74 (1-2) ◽

pp. 25-33 ◽

Cited By ~ 11

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.

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M-Polynomials and Associated Topological Indices of Sodalite Materials

Mathematical Problems in Engineering ◽

10.1155/2021/5924409 ◽

2021 ◽

Vol 2021 ◽

pp. 1-10

Author(s):

Ghazanfar Abbas ◽

Muhammad Ibrahim ◽

Ali Ahmad ◽

Muhammad Azeem ◽

Kashif Elahi

Keyword(s):

Greenhouse Gases ◽

Topological Index ◽

Low Cost ◽

Chemical Properties ◽

Topological Indices ◽

Mathematical Tool ◽

Physical And Chemical Properties ◽

Natural Zeolites ◽

Physical And Chemical ◽

And Chemical Properties

Natural zeolites are commonly described as macromolecular sieves. Zeolite networks are very trendy chemical networks due to their low-cost implementation. Sodalite network is one of the most studied types of zeolite networks. It helps in the removal of greenhouse gases. To study this rich network, we use an authentic mathematical tool known as M-polynomials of the topological index and show some physical and chemical properties in numerical form, and to understand the structure deeply, we compare different legitimate M-polynomials of topological indices, concluding in the form of graphical comparisons.

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Nano-Structured Lignin as Green Antioxidant and UV Shielding Ingredient for Sunscreen Applications

Antioxidants ◽

10.3390/antiox10020274 ◽

2021 ◽

Vol 10 (2) ◽

pp. 274

Author(s):

Davide Piccinino ◽

Eliana Capecchi ◽

Elisabetta Tomaino ◽

Sofia Gabellone ◽

Valeria Gigli ◽

...

Keyword(s):

Low Cost ◽

Paper Industry ◽

Chemical Properties ◽

Pulp And Paper Industry ◽

Physical And Chemical Properties ◽

Uv Shielding ◽

Structure Activity ◽

Physical And Chemical ◽

And Chemical Properties ◽

Nanoscale Level

Green, biocompatible, and biodegradable antioxidants represent a milestone in cosmetic and cosmeceutical applications. Lignin is the most abundant polyphenol in nature, recovered as a low-cost waste from the pulp and paper industry and biorefinery. This polymer is characterized by beneficial physical and chemical properties which are improved at the nanoscale level due to the emergence of antioxidant and UV shielding activities. Here we review the use of lignin nanoparticles in cosmetic and cosmeceutical applications, focusing on sunscreen and antiaging formulations. Advances in the technology for the preparation of lignin nanoparticles are described highlighting structure activity relationships.

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Topological Aspects of Boron Nanotubes

Advances in Materials Science and Engineering ◽

10.1155/2018/5729291 ◽

2018 ◽

Vol 2018 ◽

pp. 1-11 ◽

Cited By ~ 1

Author(s):

Jia-Bao Liu ◽

Hani Shaker ◽

Imran Nadeem ◽

Muhammad Hussain

Keyword(s):

Thermal Stability ◽

Electronic Properties ◽

Chemical Structure ◽

Chemical Properties ◽

Topological Indices ◽

The Other ◽

Theoretical Studies ◽

Physical And Chemical Properties ◽

Physical And Chemical ◽

And Chemical Properties

The degree-based topological indices are used to correlate the physical and chemical properties of a molecule with its chemical structure. Boron nanotubular structures are high-interest materials due to the presence of multicenter bonds and have novel electronic properties. These materials have some important issues in nanodevice applications like mechanical and thermal stability. Therefore, they require theoretical studies on the other properties. In this paper, we present certain degree-based topological indices such as ABC, the fourth ABC, GA, and the fifth GA indices for boron triangular and boron-α nanotubes.

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A chalcogenide-cluster-based semiconducting nanotube array with oriented photoconductive behavior

Nature Communications ◽

10.1038/s41467-021-24510-0 ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Jiaqi Tang ◽

Xiang Wang ◽

Jiaxu Zhang ◽

Jing Wang ◽

Wanjian Yin ◽

...

Keyword(s):

Carbon Nanotubes ◽

Chemical Properties ◽

Nanotube Arrays ◽

Metal Chalcogenides ◽

Physical And Chemical Properties ◽

Nanotube Array ◽

Inorganic Nanotubes ◽

Structure Activity ◽

Physical And Chemical ◽

And Chemical Properties

AbstractThe interesting physical and chemical properties of carbon nanotubes (CNTs) have prompted the search for diverse inorganic nanotubes with different compositions to expand the number of available nanotechnology applications. Among these materials, crystalline inorganic nanotubes with well-defined structures and uniform sizes are suitable for understanding structure–activity relationships. However, their preparation comes with large synthetic challenges owing to their inherent complexity. Herein, we report the example of a crystalline nanotube array based on a supertetrahedral chalcogenide cluster, K3[K(Cu2Ge3Se9)(H2O)] (1). To the best of our knowledge, this nanotube array possesses the largest diameter of crystalline inorganic nanotubes reported to date and exhibits an excellent structure-dependent electric conductivity and an oriented photoconductive behavior. This work represents a significant breakthrough both in terms of the structure of cluster-based metal chalcogenides and in the conductivity of crystalline nanotube arrays (i.e., an enhancement of ~4 orders of magnitude).

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A review on properties and applications of nano clay, silica dioxide and titanium oxide

Malaysian Journal of Chemical Engineering and Technology (MJCET) ◽

10.24191/mjcet.v4i1.13024 ◽

2021 ◽

Vol 4 (1) ◽

pp. 67

Author(s):

Rahida Wati Sharudin ◽

Mohd Rezza Emir Mohd Azhar ◽

Muhammad Shafiq Mat Shayuti ◽

Suffiyana Akbar

Keyword(s):

Titanium Oxide ◽

Food Packaging ◽

Chemical Properties ◽

Crystallographic Structure ◽

Physical And Chemical Properties ◽

Nano Clay ◽

Properties Of Materials ◽

Silica Dioxide ◽

Physical And Chemical ◽

And Chemical Properties

Nanoparticles have recently been used as fillers or additives in materials for different desired applications. Due to the environmental concerns and rising of nanomaterials usages worldwide, nanoparticles have been focused in research and development. An increase in consumption is indicated by various applications of nanomaterials for both commercial and domestic applications. Nanoparticles own special physical and chemical properties which help in modifying performance of materials or final products. The characterisation of nanoparticles includes crystallographic structure, surface morphology, particles’ size and functional groups. Nano clays and metal oxides of titanium and silica are selected nanoparticles to be discussed on their properties that affect the performance of materials. Along with the studies investigating the properties of the nanoparticles, an interesting concern is to discover the changes in properties of materials when nanoparticles are being added. Properties include mechanical, thermal and physiochemical are improved due to the presence of the nanoparticles in the materials’ matrices, thus existing the applications for the food packaging, the lubricant oils and as the antimicrobial agent. This paper reviews the physical and chemical properties of nano clay, silica oxide and titanium oxide as well as the enhanced properties of materials when being filled with nanoparticles in specific applications.

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Biomass and biofuels

EPJ Web of Conferences ◽

10.1051/epjconf/201818900006 ◽

2018 ◽

Vol 189 ◽

pp. 00006

Author(s):

Marco Fiala ◽

Luca Nonini

Keyword(s):

Chemical Structure ◽

Fossil Fuels ◽

Electric Energy ◽

Chemical Properties ◽

Physical And Chemical Properties ◽

Specific Production ◽

Structure Of Molecules ◽

Energy Processes ◽

Physical And Chemical ◽

And Chemical Properties

Biomass includes all materials that contain organic carbon bound in the chemical structure of molecules, resulting from the chlorophylline photosynthesis, carried out by autotrophies organisms. Lots of biomass from agricultural, agri-food and forestry sectors can be used for energy purposes, representing an essential renewable energy source that, if appropriately managed, can help to reduce the negative environmental impacts arising from the exploitation of fossil fuels. The possibility of using biomass for a speciﬁc production process mainly depends on its physical and chemical properties. This paper is organized in two sections: in the ﬁrst one, the most important biomass used worldwide for energy generation (thermal energy and/or electric energy), as well as its properties, are described. In the second one, the main biomass-to-energy processes (thermochemical and biochemical conversions) are shortly explained. Finally, some emerging techniques (such as bio-methane and bio-hydrogen production) are discussed in more detail.

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M-Polynomials and Topological Indices of Titania Nanotubes

10.20944/preprints201610.0080.v1 ◽

2016 ◽

Author(s):

Shin Min Kang ◽

Mobeen Munir ◽

Abdul Rauf Nizami ◽

Shazia Rafique ◽

Waqas Nazeer

Keyword(s):

Tio2 Nanotubes ◽

Strain Energy ◽

Gas Sensing ◽

Chemical Properties ◽

Chemical Compounds ◽

Topological Indices ◽

Structure Activity ◽

Different Types ◽

Quantitative Structure Activity Relationships ◽

And Chemical Properties

Titania is one of the most comprehensively studied nanostructures due to its widespread applications in production of catalytic, gas- sensing and corrosion- resistance materials [1]. M-polynomial of nanotubes has been vastly investigated as it produces many degree-based topological indices which are numerical parameters capturing structural and chemical properties. These indices are used in the development of quantitative structure-activity relationships (QSARs) in which the biological activity and other properties of molecules are correlated with their structure like boiling point, stability, strain energy etc of chemical compounds. In this paper, we determine M-polynomials of single-walled titanium (SW TiO2) nanotubes and recover important topological degree based indices of them to theoretically judge these nanotubes. We also use Maple to plot surfaces associated to different types of single-walled titanium (SW TiO2) nanotubes.

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An Unprecedented Chalcogenide-cluster-based Semiconducting Nanotube Array with Oriented Photoconductive Behavior

10.21203/rs.3.rs-151827/v1 ◽

2021 ◽

Author(s):

Jiaqi Tang ◽

Xiang Wang ◽

Jiaxu Zhang ◽

Jing Wang ◽

Wan-Jian Yin ◽

...

Keyword(s):

Carbon Nanotubes ◽

Chemical Properties ◽

Nanotube Arrays ◽

Metal Chalcogenides ◽

Physical And Chemical Properties ◽

Nanotube Array ◽

Inorganic Nanotubes ◽

Structure Activity ◽

Physical And Chemical ◽

And Chemical Properties

Abstract The interesting physical and chemical properties of carbon nanotubes (CNTs) have prompted the search for diverse inorganic nanotubes with different compositions to expand the number of available nanotechnology applications. Among these materials, novel crystalline inorganic nanotubes with well-defined structures and uniform sizes are extremely suitable for understanding structure–activity relationships. However, their preparation comes with large synthetic challenges owing to their inherent complexity. Herein, we report the first example of a crystalline nanotube array based on a supertetrahedral chalcogenide cluster, K3[K(Cu2Ge3Se9)(H2O)] (1). To the best of our knowledge, this nanotube array possesses the largest diameter of crystalline inorganic nanotubes reported to date and exhibits an excellent structure-dependent electric conductivity and an oriented photoconductive behavior. This work represents a significant breakthrough both in terms of the structure of cluster-based metal chalcogenides and in the conductivity of crystalline nanotube arrays (i.e. an enhancement of ~ 4 orders of magnitude).

Download Full-text