Journal of Mathematical Chemistry最新文献_第10页

Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach 用于生物医学应用的氧化物基纳米团簇 X3O4（X = Ti、Fe 和 Zn）研究：CDFT 方法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-04 DOI: 10.1007/s10910-023-01569-2

Shayeri Das, Prabhat Ranjan, Tanmoy Chakraborty

{"title":"Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach","authors":"Shayeri Das, Prabhat Ranjan, Tanmoy Chakraborty","doi":"10.1007/s10910-023-01569-2","DOIUrl":"10.1007/s10910-023-01569-2","url":null,"abstract":"<div>In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage. Here we have reported the computational study of oxide-based nano clusters X3O4 (X = Ti, Fe, Zn) by means of Conceptual Density Functional Theory (CDFT) method. Geometry optimization and frequency computation of these clusters are carried out using the functional B3LYP/LANL2DZ in the DFT framework. Highest Occupied Molecular Orbital (HOMO)–Lowest Unoccupied Molecular Orbital (LUMO) of the clusters are found between 2.019 and 3.570 eV. The global CDFT descriptors viz. hardness, softness, electronegativity, electrophiliicty index and dipole moment are calculated. Result shows that Zn3O4 has the maximum stability whereas Fe3O4 is highly reactive in nature. Electronegatiivty and electrophilicity index of these clusters decrease from Fe3O4 to Zn3O4 to Ti3O4. Analyses are conducted for the optical characteristics of X3O4 nano clusters, comprising their refractive index, dielectric constant, optical electronegativity and IR activity. Refractive index, dielectric constant and range of harmonic frequency increase from Zn3O4 to Fe3O4 via Ti3O4. The estimated bond length, HOMO–LUMO energy gap, refractive index and IR activity of the nano clusters are in agreement with the reported experimental and theoretical results. The physico-chemical properties of X3O4 nano clusters indicate their potential applications in biomedical sciences especialy for the treatment of cancer cells.</div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 10","pages":"2827 - 2843"},"PeriodicalIF":1.7,"publicationDate":"2024-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139688822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance 广义传递邻接指数：图连接性分析及其化学相关性

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-03 DOI: 10.1007/s10910-023-01567-4

D. Vyshnavi, B. Chaluvaraju

引用次数: 0

Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum 物理化学定律：生成某些数列并评估其总和的潜在工具

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-30 DOI: 10.1007/s10910-023-01572-7

Paulami Ghosh, Nabakumar Bera

引用次数: 0

Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions 使用径向基函数对二维空间域上的时间分数格雷-斯科特模型进行数值模拟

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-27 DOI: 10.1007/s10910-023-01571-8

Harshad Sakariya, Sushil Kumar

{"title":"Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions","authors":"Harshad Sakariya, Sushil Kumar","doi":"10.1007/s10910-023-01571-8","DOIUrl":"10.1007/s10910-023-01571-8","url":null,"abstract":"<div>The Gray-Scott system describes one of the crucial components of the reaction-diffusion system. Its mathematical model has a couple of non-linear partial differential equations that are challenging to solve numerically. The present study is concerned with the numerical solution of the time-fractional Gray-Scott model in arbitrary-shaped domains utilizing the finite difference approximation and radial basis functions (RBFs) based collocation method for time and space directions, respectively. The patterns are created in the domains that denote the leftover chemical component concentrations at a specific time in the system. We also witness the effects of the time-fractional order ((alpha )) and diffusion constants ((K_u) and (K_v)) on the model. This study asserts that chemical reactions between two substances manifest chaotic and unpredictable behavior. Investigating the influence of time-fractional order introduces an intriguing avenue for exploring novel patterns and behaviors within this context. Furthermore, the proposed algorithm can be used to solve the model and generate novel patterns by altering the parameter values or geometric configurations in any space dimension.</div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 4","pages":"836 - 864"},"PeriodicalIF":1.7,"publicationDate":"2024-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139582065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions 赫斯定律要求对相互依存的化学反应的信息熵数学规则进行修改

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-23 DOI: 10.1007/s10910-023-01566-5

Denis Sh. Sabirov, Alexandra D. Zimina, Alina A. Tukhbatullina

{"title":"Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions","authors":"Denis Sh. Sabirov, Alexandra D. Zimina, Alina A. Tukhbatullina","doi":"10.1007/s10910-023-01566-5","DOIUrl":"10.1007/s10910-023-01566-5","url":null,"abstract":"<div>In mathematical chemistry, a chemical reaction is represented as a transformation of one molecular ensemble into another one, and information entropy is used for quantitative describing changes in the molecular complexity. The information entropy of a chemical reaction is the difference between the values of the ensembles of products and reagents. As is known, the information entropy of molecular ensemble depends on the information entropies of individual molecules and, additionally, on the cooperative entropy, an emergent parameter that reflects uniting the molecules into the ensemble. Accounting this parameter determines the peculiarities of calculating the information entropy for interdependent chemical reactions. In the present study, we have derived a general formula that connects the information entropy of the complex chemical process with the parameters of its elementary stages and demonstrated its work on typical examples of successive, parallel, and conjugated chemical reactions. Notably, the view of the derived formula differs from the equations used when Hess’ law is applied to the thermodynamic parameters of interdependent reactions. The only case when the Hess’ law has the same analytical expression for both information-entropy and thermodynamic parameters is the isomegethic set of chemical reactions, viz. the system of the successive reactions, in which the size of the molecular ensemble remains constant.</div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 4","pages":"819 - 835"},"PeriodicalIF":1.7,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139561106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Physicochemical significance of ChemDraw and Dragon computed parameters: correlation studies in the sets with aliphatic and aromatic substituents ChemDraw 和 Dragon 计算参数的物理化学意义：脂肪族和芳香族取代基组的相关研究

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-18 DOI: 10.1007/s10910-023-01558-5

Anil Kumar Saxena, Ankit Kumar Gupta, Karanpreet Singh Bhatia

{"title":"Physicochemical significance of ChemDraw and Dragon computed parameters: correlation studies in the sets with aliphatic and aromatic substituents","authors":"Anil Kumar Saxena, Ankit Kumar Gupta, Karanpreet Singh Bhatia","doi":"10.1007/s10910-023-01558-5","DOIUrl":"10.1007/s10910-023-01558-5","url":null,"abstract":"<div>Quantitative Structure Activity Relationship (QSAR) requires the use of chemical descriptors which are either empirical or non-empirical. Although the ease of computation of computationally derived parameters such as given by ChemDraw software like CAA, CMA, CSEV and Dragon parameters like Au, Nc, Vs, TIC3, ATS2p etc. are easier to be used in the QSAR studies, but they still lack the biological interpretation as no prior knowledge of their physicochemical significance and their interrelationship is available. Therefore, the QSAR models developed using such parameters may be useful only in prediction of activity but are meaningless in terms of understanding the mode of action of the bioactive molecules. Thus, to fulfil this knowledge gap, and in continuation of our earlier work on physicochemical significance of topological parameters this study has been attempted to understand the empiricism of such computationally derived parameters in terms of their physicochemical significance. Here, we report that most of the ChemDraw and Dragon computed parameters are also best correlated with MR similar to topological parameters.</div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 10","pages":"2430 - 2455"},"PeriodicalIF":1.7,"publicationDate":"2024-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139501500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Inductive proof of Borchardt’s theorem 博尔哈特定理的归纳证明

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-10 DOI: 10.1007/s10910-023-01561-w

Andy A. Chavez, Alec P. Adam, Paul W. Ayers, Ramón Alain Miranda-Quintana

引用次数: 0

An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues 解决量子化学问题的极为有效且成本低廉的两步十四阶相位拟合方法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-10 DOI: 10.1007/s10910-023-01560-x

Marina A. Medvedeva, T. E. Simos

引用次数: 0

Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach 利用二氧化硫高效生产 H2SO4 的慢速不变量流形评估：一种计算方法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-10 DOI: 10.1007/s10910-023-01565-6

Shuguang Li, Faisal Sultan, Muhammad Yaseen, Muhammad Shahzad, El-Sayed M. Sherif

{"title":"Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach","authors":"Shuguang Li, Faisal Sultan, Muhammad Yaseen, Muhammad Shahzad, El-Sayed M. Sherif","doi":"10.1007/s10910-023-01565-6","DOIUrl":"10.1007/s10910-023-01565-6","url":null,"abstract":"<div>Sulfur dioxide (SO2) belongs to the highly reactive group of gases familiar as “Oxides of Sulfur”. SO2 has lots of adverse effects on plants, respiratory system and many other environmental issues. Sulfur dioxide is a primary pollutant which is regulated worldwide, due to the combustion of fuel. Different approaches are adopted to economically control the SO2 in the environment which causes the production of sulfuric acid that is reflected in acid rain. The aim of this study is to investigate the invariant regions and solution pathways for the formation of H2SO4 in a multi-step reaction mechanism. The employed Model Reduction Techniques (MRTs) such as Spectral Quasi Equilibrium Manifold (SQEM) and Intrinsic Low Dimensional Manifold (ILDM) give the solution curves, which functions as a primary approximation to invariant manifold. It is achieved that each chemical specie can be assessed rather than taking the overall mechanism. The new discovery suggests that we could achieve the invariant regions for SO2 and H2SO4. SO2 emissions, along with emission norms, will be disclosed. The comparison of MRTs is depicted through tabular and graphical representations, while theoretical results are demonstrated through computer simulations using MATLAB.</div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 10","pages":"2816 - 2826"},"PeriodicalIF":1.7,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139423173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spectral approximation scheme for a hybrid, spin-density Kohn–Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy 外部（非均匀）磁场和共线交换相关能下的混合自旋密度 Kohn-Sham 密度泛函理论的谱近似方案

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-08 DOI: 10.1007/s10910-023-01557-6

M. Melgaard, V. J. J. Syrjanen

引用次数: 0