scholarly journals On Distance-Based Topological Descriptors of Chemical Interconnection Networks

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Min Hu ◽  
Haidar Ali ◽  
Muhammad Ahsan Binyamin ◽  
Bilal Ali ◽  
Jia-Bao Liu ◽  
...  
Keyword(s):  
Interconnection Networks ◽  
Topological Index ◽  
Chemical Properties ◽  
Topological Descriptors ◽  
Silicate Network ◽  
Pi Index ◽  
Szeged Index ◽  
Physico Chemical ◽  
Chain Silicate ◽  
First Time

Structure-based topological descriptors of chemical networks enable us the prediction of physico-chemical properties and the bioactivities of compounds through QSAR/QSPR methods. Topological indices are the numerical values to represent a graph which characterises the graph. One of the latest distance-based topological index is the Mostar index. In this paper, we study the Mostar index, Szeged index, PI index, ABC GG index, and NGG index, for chain oxide network COX n , chain silicate network CS n , ortho chain S n , and para chain Q n , for the first time. Moreover, analytically closed formulae for these structures are determined.

scholarly journals M-Polynomials and Topological Indices for Line Graphs of Chain Silicate Network and H-Naphtalenic Nanotubes

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Muhammad Irfan ◽  
Hamood Ur Rehman ◽  
Hassan Almusawa ◽  
Saffina Rasheed ◽  
Imran Abbas Baloch
Keyword(s):  
Graph Theory ◽  
Topological Index ◽  
Chemical Properties ◽  
Topological Indices ◽  
Line Graphs ◽  
Silicate Network ◽  
Chemical Graph ◽  
Chain Silicate

Graph theory has provided a very useful tool, called topological index, which is a number from the graph M with the property that every graph N isomorphic to M value of a topological index must be same for both M and N. Topological index is a descriptor in graph theory which is used to quantify the physio-chemical properties of the chemical graph. In this paper, we computed closed forms of M-polynomials for line graphs of H-naphtalenic nanotubes and chain silicate network. From M-polynomial, we obtained some topological indices based on degrees.

scholarly journals Degree-Based Indices of Some Complex Networks

2021 ◽  
Vol 2021 ◽  
pp. 1-16
Author(s):  
Lei Ding ◽  
Syed Ahtsham Ul Haq Bokhary ◽  
Masood Ur Rehman ◽  
Usman Ali ◽  
Hirra Mubeen ◽  
...  
Keyword(s):  
Graph Theory ◽  
Complex Networks ◽  
Topological Index ◽  
Chemical Properties ◽  
Topological Indices ◽  
Mesh Network ◽  
Silicate Network ◽  
Physico Chemical ◽  
Rhenium Trioxide ◽  
Atom Bond

A topological index is a numeric quantity assigned to a graph that characterizes the structure of a graph. Topological indices and physico-chemical properties such as atom-bond connectivity ABC , Randić, and geometric-arithmetic index GA are of great importance in the QSAR/QSPR analysis and are used to estimate the networks. In this area of research, graph theory has been found of considerable use. In this paper, the distinct degrees and degree sums of enhanced Mesh network, triangular Mesh network, star of silicate network, and rhenium trioxide lattice are listed. The edge partitions of these families of networks are tabled which depend on the sum of degrees of end vertices and the sum of the degree-based edges. Utilizing these edge partitions, the closed formulae for some degree-based topological indices of the networks are deduced.

Computing topological polynomials of mesh-derived networks

2018 ◽  
Vol 10 (06) ◽  
pp. 1850077 ◽  
Author(s):  
Muhammad Imran ◽  
Abdul Qudair Baig ◽  
Shafiq Ur Rehman ◽  
Haidar Ali ◽  
Roslan Hasni
Keyword(s):  
Mesh Networks ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Descriptors ◽  
Cut Edge ◽  
Physico Chemical ◽  
First Time ◽  
Ga Index ◽  
Atom Bond

Topological descriptors are numerical parameters of a molecular graph which characterize its molecular topology and are usually graph invariant. In QSAR/QSPR study, physico-chemical properties and topological indices such as Randić, atom-bond connectivity [Formula: see text] and geometric-arithmetic (GA) index are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. The counting polynomials are those polynomials having at exponent the extent of a property partition and coefficients the multiplicity/occurrence of the corresponding partition. All of the studied interconnection mesh networks in this paper are motivated by the molecular structure of a Sodium chloride NaCl. In this paper, Omega, Sadhana and PI polynomials are computed for mesh-derived networks. These polynomials were proposed on the ground of quasi-orthogonal cut edge strips in polycyclic graphs. These polynomials count equidistant and non-equidistant edges in graphs. Moreover, the analytical closed formulas of these polynomials for mesh-derived networks are computed for the first time.

scholarly journals A new approach in topological descriptors usage. Iterated line graphs in the theoretical prediction of physico-chemical properties of saturated hydrocarbons

2019 ◽  
Keyword(s):  
Boiling Point ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Topological Descriptors ◽  
Vaporization Enthalpy ◽  
Line Graphs ◽  
Regression Equations ◽  
Saturated Hydrocarbons ◽  
Program Complex ◽  
Physico Chemical

A new look on the problem of the molecular systems index description is presented. The capabilities of iterated line (edge) graphs in characterization of saturated hydrocarbons properties were investigated. It was demonstrated that single selected molecular (graph-theoretical (topological) or informational) descriptor calculated for the sequence of nested line graphs provides quite reliable progressive set of regression equations. Hence, the problem of descriptor set reduction is solved in the presented approach at list partially. Corresponding program complex (QUASAR) has been implemented with Python 3 program language. As the test example physico-chemical properties of octane isomers have been chosen. Among the properties under investigation there are boiling point, critical temperature, critical pressure, enthalpy of vaporization, enthalpy of formation, surface tension and viscosity. The corresponding rather simple linear regression equations which include one, two or three parameters correspondingly have been obtained. The predictive ability of the equations has been investigated using internal validation tests. The test by leave-one-out (LOO) validation and Y‑scrambling evaluate the obtained equations as adequate. For instance, for the regression model for boiling point the best equation characterizes by determination coefficients R2 = 0.943, with LOO procedure – Q2 = 0.918, while for the Y-scrambling test Q2y-scr<0.3 basically. It is shown that all the abovementioned molecular properties in iterated line graph approach can be effectively described by commonly used topological indices. Namely almost every randomly selected topological index can give adequate equation. Effectiveness is demonstrated on the example of Zagreb group indices. Also essential effectiveness and rather universal applicability of the so-called “forgotten” index (ZM3) was demonstrated.

scholarly journals Computing Some Degree-Based Topological Indices of Honeycomb Networks

Complexity ◽  
2022 ◽  
Vol 2022 ◽  
pp. 1-13
Author(s):  
Lili Gu ◽  
Shamaila Yousaf ◽  
Akhlaq Ahmad Bhatti ◽  
Peng Xu ◽  
Adnan Aslam
Keyword(s):  
Chemical Structure ◽  
Chemical Properties ◽  
Chemical Substance ◽  
Topological Indices ◽  
Connectivity Index ◽  
Silicate Network ◽  
Zagreb Index ◽  
First Order ◽  
Second Zagreb Index ◽  
Chain Silicate

A topological index is a numeric quantity related with the chemical composition claiming to correlate the chemical structure with different chemical properties. Topological indices serve to predict physicochemical properties of chemical substance. Among different topological indices, degree-based topological indices would be helpful in investigating the anti-inflammatory activities of certain chemical networks. In the current study, we determine the neighborhood second Zagreb index and the first extended first-order connectivity index for oxide network O X n , silicate network S L n , chain silicate network C S n , and hexagonal network H X n . Also, we determine the neighborhood second Zagreb index and the first extended first-order connectivity index for honeycomb network H C n .

Polynomials of Degree-Based Indices of Metal-Organic Networks

2020 ◽  
Vol 23 ◽  
Author(s):  
Ali Ahmad ◽  
Muhammad Ahsan Asim ◽  
Muhammad Faisal Nadeem
Keyword(s):  
Metal Ion ◽  
Chemical Properties ◽  
Molecular Structures ◽  
Topological Descriptors ◽  
Molecular Compound ◽  
Super Capacitor ◽  
Physico Chemical ◽  
Metal Organic ◽  
Carbon Based ◽  
Organic Networks

Aim and Objective: Metal-organic network (MON) is a special class of molecular compounds comprising of groups or metal ion and carbon-based ligand. These chemical compounds are examined employing one, two- or threedimensional formation of porous ore and subfamilies of polymers. Metal-organic networks are frequently utilized in catalysis for the parting & distillation of different gases and by means of conducting solid or super-capacitor. In various scenarios, the compounds are observed balanced in the procedure of deletion or diluter of the molecule and can be rebuilt with another molecular compound. The physical solidity and mechanical characteristics of the metal-organic network have attained great attention due to the mention properties. This study was undertaken to find the polynomials of MON. Methods: Topological descriptor is a numerical number that is utilized to predict the natural correlation amongst the physico-chemical properties of the molecular structures in their elementary networks. Results: After partitioning the vertices based on their degrees, we calculate different degree-based topological polynomials for two distinct metal-organic networks with an escalating number of layers containing both metals and carbon-based ligand vertices. Conclusion: In the analysis of the metal-organic network, topological descriptors and their polynomials play an important part in modern chemistry. An analysis between the calculated various forms of the polynomials and topological descriptors through the numeric values and their graphs is also comprised.

scholarly journals Consumer Description by Check-All-That-Apply Questions (CATA) of the Sensory Profiles of Commercial and New Mandarins. Identification of Preference Patterns and Drivers of Liking

Foods ◽  
2020 ◽  
Vol 9 (4) ◽  
pp. 468 ◽  
Author(s):  
Paula Tarancón ◽  
Amparo Tárrega ◽  
Pablo Aleza ◽  
Cristina Besada
Keyword(s):  
Consumer Demand ◽  
Chemical Properties ◽  
Similar Profile ◽  
Late Season ◽  
Physico Chemical ◽  
Commercial Cultivars ◽  
Preference Patterns ◽  
Sensory Profiles ◽  
First Time ◽  
New Cultivars

In the last few years, the interest in developing new mandarin cultivars of superior quality has grown as a response to the increasing consumer demand of this appreciated fruit. This study evaluated the sensory profiles of five new late-season mandarin cultivars (‘Alborea‘, ’Coral‘, ’Omet‘, ’Matiz‘ and ’Tri-703‘) and six commercial cultivars found contemporarily in stores (‘Clemenules‘, ’Nova‘, ’Tango‘, ’Nadorcott‘, ‘Orri’ and ‘Ortanique’). The sensory profiles of the cultivars were described by consumers through CATA questions. Consumers’ acceptability and the main physico-chemical properties were also evaluated. Twenty-two out of 23 CATA terms differed significantly for the sensory profiles of the studied cultivars. The new cultivars shared a similar profile, described mainly as “very intense taste”, “refreshing taste”, “very aromatic” and “juicy”, and these characteristics were quite different from those of the commercial cultivars. By combining acceptability and CATA questions, drivers of liking for segments of consumers with different preference patterns were identified. This is the first time that the sensory profiles of mandarin cultivars have been described by consumers. A significant number of consumers preferred the new mandarin cultivars to the commercial ones, which allows them a promising introduction on the market.

scholarly journals On topological properties of dominating David derived networks

2016 ◽  
Vol 94 (2) ◽  
pp. 137-148 ◽  
Author(s):  
Muhammad Imran ◽  
Abdul Qudair Baig ◽  
Haidar Ali
Keyword(s):  
Interconnection Networks ◽  
Network Science ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Topology ◽  
Topological Properties ◽  
Graph Invariant ◽  
Physico Chemical ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its molecular topology and are usually graph invariant. In a QSAR/QSPR study, the physico-chemical properties and topological indices such as the Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this important area of research. All of the studied interconnection networks in this paper are constructed by the Star of David network. In this paper, we study the general Randić, first Zagreb, ABC, GA, ABC4 and GA5, indices for the first, second, and third types of dominating David derived networks and give closed formulas of these indices for these networks. These results are useful in network science to understand the underlying topologies of these networks.

scholarly journals Fluorescence and Physico-Chemical Properties of Hydrogenated Detonation Nanodiamonds

2020 ◽  
Vol 6 (1) ◽  
pp. 7 ◽  
Author(s):  
Giannis Thalassinos ◽  
Alastair Stacey ◽  
Nikolai Dontschuk ◽  
Billy J. Murdoch ◽  
Edwin Mayes ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Detonation Nanodiamonds ◽  
Fluorescence Properties ◽  
Spectroscopy Analysis ◽  
Time Resolved ◽  
Colloidal Properties ◽  
Physico Chemical ◽  
First Time ◽  
Electron Energy Loss ◽  
Surface Chemistries

Hydrogenated detonation nanodiamonds are of great interest for emerging applications in areas from biology and medicine to lubrication. Here, we compare the two main hydrogenation techniques—annealing in hydrogen and plasma-assisted hydrogenation—for the creation of detonation nanodiamonds with a hydrogen terminated surface from the same starting material. Synchrotron-based soft X-ray spectroscopy, infrared absorption spectroscopy, and electron energy loss spectroscopy were employed to quantify diamond and non-diamond carbon contents and determine the surface chemistries of all samples. Dynamic light scattering was used to study the particles’ colloidal properties in water. For the first time, steady-state and time-resolved fluorescence spectroscopy analysis at temperatures from room temperature down to 10 K was performed to investigate the particles’ fluorescence properties. Our results show that both hydrogenation techniques produce hydrogenated detonation nanodiamonds with overall similar physico-chemical and fluorescence properties.

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