scholarly journals The Topological Variable Computation for a Special Type of Cycloalkanes

2017 ◽  
Vol 2017 ◽  
pp. 1-8 ◽  
Author(s):  
Wei Gao ◽  
Yaojun Chen ◽  
Weifan Wang
Keyword(s):  
Graph Theory ◽  
Chemical Compounds ◽  
Molecular Graphs ◽  
Distance Computation ◽  
Physical Chemical ◽  
Theoretical Tool

As an efficient theoretical tool, graph theory is widely used in computing chemistry. In terms of index computation on molecular graphs, the researchers can learn the potential properties of chemical compounds, including drugs, materials, and organics. In this paper, by means of distance computation, we study the eccentric version indices of cycloalkanes which occur quite frequently in the chemical drugs and other compounds. The promising prospects of the application for the physical, chemical, medical, and pharmacy engineering are illustrated by theoretical conclusions obtained in this article.

Computing Analysis of Degree and Connection Based Irregular Indices of Polycyclic Aromatic Hydrocarbons

2021 ◽  
Vol 18 ◽  
Author(s):  
Muhammad Javaid ◽  
Muhammad Ibraheem ◽  
Abdul Raheem
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Medical Science ◽  
Molecular Graph ◽  
Chemical Compounds ◽  
Molecular Graphs ◽  
Equal Degree ◽  
Physical Chemical ◽  
Polycyclic Aromatic

Introduction: A graph is supposed to be regular if all vertices have equal degree, otherwise irregular. Materials and Methods: Polycyclic aromatic hydrocarbons are important combusting material and considered as class of carcinogens. These polycyclic aromatic hydrocarbons play an important role in graphitisation of medical science. A topological index is a function that assigns a numerical value to a (molecular) graph which predicts various physical, chemical, biological, thermodynamical and structural properties of (molecular) graphs. An irregular index is a topological index that measures the irregularity of atoms with respect to their bonding for the chemical compounds which are involved in the under studying graphs. Results and Discussion: In this paper, we will compute an analysis of distance based irregular indices of polycyclic aromatic hydrocarbons. A comparison among the obtained indices with the help of their numerical values and the 3D presentations is also included. The efficient and steady indices of polycyclic aromatic hydrocarbons are addressed in the form of their irregularities. Conclusion: Connection based study of the molecular graphs is more suitable than the degree based irregularity indices.

scholarly journals The Synthesis and Toxicological Characterization of Neurotoxic Chemical Agents Simulants

2019 ◽  
Vol 70 (11) ◽  
pp. 3881-3888
Author(s):  
Mihai Silviu Tudosie ◽  
Cristina Anca Secara ◽  
Catalin Gabriel Smarandache ◽  
Simona Bicheru ◽  
Mihaela Muresan ◽  
...  
Keyword(s):  
Chemical Compounds ◽  
Laboratory Research ◽  
Toxic Compounds ◽  
Counter Measures ◽  
Toxicological Effects ◽  
Physical Chemical ◽  
Chemical Agents ◽  
Toxic Agents ◽  
International Regulations

Neurotoxic warfare chemical agents (CWA/NA) induce major toxicological effects to the affected personnel. Their increased toxicity justifies the necessity of developing analytical methods for diagnosis and specific medical counter measures. CWA/NA are extremely toxic agents which are subject to international regulations (The Geneva Protocol regarding the prohibition of chemical weapons). Taking into account the ban on human experimenting due to high toxicity, simulators of neurotoxic chemical agents are being used in laboratories. These are analogue chemical compounds which possess the same relevant physical, chemical and pharmacodynamical properties of the corresponding agents, but with lower intrinsical toxicity. The synthesis and toxicological characterization of these simulators of neurotoxic chemical agents allow the laboratory research of these extremely toxic compounds and the unfolding of risk-free antidote studies. This paper proposes the synthesis and toxicological testing of chemical compounds which simulate sarin (4-nitrophenyl isopropyl methylphosphonate - NIMP) and VX (4-nitrophenyl ethyl methylphosphonate - NEMP).

scholarly journals Kajian Tingkat Pencemaran Minyak Bumi Akibat Pengeboran Ilegal Berdasarkan Pemetaan Sungai Sumur Dan Fisika-Kimia Air Studi Kasus : Kecamatan Keluang Kabupaten Musi Banyuasin Sumatera Selatan

PROMINE ◽  
2018 ◽  
Vol 6 (2) ◽  
pp. 16-23
Author(s):  
Harnani .
Keyword(s):  
Public Health ◽  
Chemical Compounds ◽  
Oil Drilling ◽  
Physical Chemical ◽  
Information Research ◽  
The Status ◽  
Chemical Content ◽  
The Government ◽  
Physical Changes ◽  
The Impact

Water pollution is a thing that can affect the environment, especially on health and hygiene environment around. Sub Keluang Regency Musi Betung South Sumatra known to have oil drilling wells of the Earth where illegal do not fit a common standardization is done, so worried about polluted areas the surroundings. This research aims to study and know the impact of environmental pollution due to the illegal drilling by local people, as well as provide information research results to the Government and the police to cooperate in enforcing laws that have set. To find out which level contamination using a research method that is mapping rivers and wells include deskipsi the physical characteristics, such as water color, flavor, odor, retrieval example of a sample for the analysis of physical-chemical content of the water, and the projection of the level of public health. The result of the physical identification of the water as much as 8 samples were declared contaminated. Sampling see the provisions on physical changes on either the river or the well, the results of the analysis of physical-chemical water, found many chemical compounds which exceed standard pH obtained ranged from 6.25- 8.16 and types of groundwater salt (31-464 mg/L TDS), increase the value of pH and TDS is assumed to be due to saltwater waste results from drilling for petroleum is illegal, and the presence of chemical compounds, either the main or excessive accessories in water then it can affect health, which that is evidenced by the results of the projection of the level of public health from the years 2016 to now that continues to decline. referring to the decision of the Minister of State for the environment number: 115 the year 2003 on guidelines for the determination of the Status of Water quality by the State Minister for the environment using STORET method with a score of 16 (polluted medium).

Entire Zagreb indices of graphs

2018 ◽  
Vol 10 (03) ◽  
pp. 1850037 ◽  
Author(s):  
Anwar Alwardi ◽  
Akram Alqesmah ◽  
R. Rangarajan ◽  
Ismail Naci Cangul
Keyword(s):  
Molecular Level ◽  
Chemical Compounds ◽  
Intermolecular Forces ◽  
Chemical Methods ◽  
Zagreb Indices ◽  
Molecular Graphs

The Zagreb indices have been introduced in 1972 to explain some properties of chemical compounds at molecular level mathematically. Since then, the Zagreb indices have been studied extensively due to their ease of calculation and their numerous applications in place of the existing chemical methods which needed more time and increased the costs. Many new kinds of Zagreb indices are recently introduced for several similar reasons. In this paper, we introduce the entire Zagreb indices by adding incidency of edges and vertices to the adjacency of the vertices. Our motivation in doing so was the following fact about molecular graphs: The intermolecular forces do not only exist between the atoms, but also between the atoms and bonds, so one should also take into account the relations (forces) between edges and vertices in addition to the relations between vertices to obtain better approximations to intermolecular forces. Exact values of these indices for some families of graphs are obtained and some important properties of the entire Zagreb indices are established.

On topological indices of poly oxide, poly silicate, DOX, and DSL networks

2015 ◽  
Vol 93 (7) ◽  
pp. 730-739 ◽  
Author(s):  
Abdul Qudair Baig ◽  
Muhammad Imran ◽  
Haidar Ali
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Physicochemical Properties ◽  
Interconnection Networks ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Silicate Network ◽  
Graph Invariant ◽  
Qspr Study ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as 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 area of research. In this paper, we study different interconnection networks and derive analytical closed results of the general Randić index (Rα(G)) for α = 1, [Formula: see text], –1, [Formula: see text] only, for dominating oxide network (DOX), dominating silicate network (DSL), and regular triangulene oxide network (RTOX). All of the studied interconnection networks in this paper are motivated by the molecular structure of a chemical compound, SiO4. We also compute the general first Zagreb, ABC, GA, ABC4, and GA5 indices and give closed formulae of these indices for these interconnection networks.

scholarly journals Physical-chemical properties studying of molecular structures via topological index calculating

Open Physics ◽  
2017 ◽  
Vol 15 (1) ◽  
pp. 261-269
Author(s):  
Jianzhang Wu ◽  
Mohammad Reza Farahani ◽  
Xiao Yu ◽  
Wei Gao
Keyword(s):  
Topological Index ◽  
Chemical Properties ◽  
Molecular Structures ◽  
Connectivity Index ◽  
Chemical Characteristics ◽  
Eccentric Connectivity Index ◽  
Distance Computation ◽  
Physical Chemical ◽  
Mathematical Derivation ◽  
Mathematical Standpoint

AbstractIt’s revealed from the earlier researches that many physical-chemical properties depend heavily on the structure of corresponding moleculars. This fact provides us an approach to measure the physical-chemical characteristics of substances and materials. In our article, we report the eccentricity related indices of certain important molecular structures from mathematical standpoint. The eccentricity version indices of nanostar dendrimers are determined and the reverse eccentric connectivity index for V-phenylenic nanotorus is discussed. The conclusions we obtained mainly use the trick of distance computation and mathematical derivation, and the results can be applied in physics engineering.

scholarly journals On Fault-Tolerant Partition Dimension of Homogeneous Caterpillar Graphs

2021 ◽  
Vol 2021 ◽  
pp. 1-7
Author(s):  
Kamran Azhar ◽  
Sohail Zafar ◽  
Agha Kashif
Keyword(s):  
Absorption Spectrum ◽  
Graph Theory ◽  
Structural Analysis ◽  
Fault Tolerant ◽  
Chemical Compounds ◽  
Numerical Examples ◽  
Benzenoid Hydrocarbon ◽  
Partition Dimension ◽  
Hydrocarbon Molecules ◽  
Uv Absorption Spectrum

Metric-related parameters in graph theory have several applications in robotics, navigation, and chemical strata. An important such parameter is the partition dimension of graphs that plays an important role in engineering, computer science, and chemistry. In the context of chemical and pharmaceutical engineering, these parameters are used for unique representation of chemical compounds and their structural analysis. The structure of benzenoid hydrocarbon molecules is represented in the form of caterpillar trees and studied for various attributes including UV absorption spectrum, molecular susceptibility, anisotropy, and heat of atomization. Several classes of trees have been studied for partition dimension; however, in this regard, the advanced variant, the fault-tolerant partition dimension, remains to be explored. In this paper, we computed fault-tolerant partition dimension for homogeneous caterpillars C p ; 1 , C p ; 2 , and C p ; 3 for p ≥ 5 , p ≥ 3 , and p ≥ 4 , respectively, and it is found to be constant. Further numerical examples and an application are furnished to elaborate the accuracy and significance of the work.

scholarly journals Characterization of (Molecular) Graphs with Fractional Metric Dimension as Unity

2021 ◽  
Vol 2021 ◽  
pp. 1-12
Author(s):  
Muhammad Javaid ◽  
Muhammad Kamran Aslam ◽  
Abdulaziz Mohammed Alanazi ◽  
Meshari M. Aljohani
Keyword(s):  
Ordered Set ◽  
Chemical Compounds ◽  
Diamond Lattice ◽  
Theoretical Development ◽  
Metric Dimension ◽  
Test Case ◽  
Molecular Graphs ◽  
Path Graph ◽  
Extremal Values

Distance-based dimensions provide the foreground for the identification of chemical compounds that are chemically and structurally different but show similarity in different reactions. The reason behind this similarity is the occurrence of a set S of atoms and their same relative distances to some ordered set T of atoms in both compounds. In this article, the aforementioned problem is considered as a test case for characterising the (molecular) graphs bearing the fractional metric dimension (FMD) as 1. For the illustration of the theoretical development, it is shown that the FMD of path graph is unity. Moreover, we evaluated the extremal values of fractional metric dimension of a tetrahedral diamond lattice.

scholarly journals Fermented beverages based on Hylocereus lemairei (Hook.) fruits: Chemical characterization and antioxidant capacity evaluation

2021 ◽  
Vol 10 (6) ◽  
pp. e12010615490
Author(s):  
Anne Caroline de Albuquerque Sales ◽  
Lizeth Mercedes Garcia Jaimes ◽  
Marcos Batista Machado ◽  
Edgar Aparecido Sanches ◽  
Pedro Henrique Campelo ◽  
...  
Keyword(s):  
Antioxidant Capacity ◽  
Phenolic Content ◽  
Chemical Characterization ◽  
Chemical Compounds ◽  
Total Phenolic ◽  
Fermented Beverages ◽  
Physical Chemical ◽  
Capacity Evaluation ◽  
Dragon Fruit

Hylocereus lemairei (Hook.) is a plant popularly known as pitaya-purple, whose fruits are known as dragon fruit. This paper aimed to carry out the physical-chemical and chemical characterization of fermented beverages based on H. lemairei fruits. Fermented beverages were elaborated using two different commercial yeasts of Saccharomyces cerevisiae [Biolievito Bayanus (BB) and Arom Cuvée (AC)] and were characterized by NMR. In addition, the antioxidant capacity (DPPH and ABTS) and Total Phenolic Content (TPC) based on the Folin Ciocalteu method were determined. According to the legislation, the fermented beverages from BB and AC showed alcoholic levels of 12.9 and 12.5% (v/v) and pH of 3.9 and 3.8, respectively. The chemical compounds of both beverages were similar, whose major organic compounds are glycerol, myo-inositol, tyrosol, and citric and succinic acids. According to the DPPH and TPC evaluation, BB beverage (248.3 µM TE and 117.6 mg GAE L-1) presented higher antioxidant capacity when compared to the BC beverage (219.8 µM TE and 108.4 mg GAE L-1). In the ABTS assay, both beverages were not statistically different (p < 0.05). Tyrosol may be responsible for increasing the antioxidant capacity and phenolic compounds content when compared to the control juice used to prepare fermented beverages.

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