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Correction: Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively? 更正：为什么局部超软度和局部软度分别比对偶描述符和福井函数更适合作为局部反应性描述符？
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-15 DOI: 10.1007/s10910-024-01613-9
Jorge I. Martínez-Araya
{"title":"Correction: Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?","authors":"Jorge I. Martínez-Araya","doi":"10.1007/s10910-024-01613-9","DOIUrl":"https://doi.org/10.1007/s10910-024-01613-9","url":null,"abstract":"","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140237220","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
Efficient approximation of solution derivatives for system of singularly perturbed time-dependent convection-diffusion PDEs on Shishkin mesh Shishkin 网格上奇异扰动时变对流扩散 PDE 系统求解导数的高效近似方法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-14 DOI: 10.1007/s10910-024-01587-8
Sonu Bose, Kaushik Mukherjee
{"title":"Efficient approximation of solution derivatives for system of singularly perturbed time-dependent convection-diffusion PDEs on Shishkin mesh","authors":"Sonu Bose, Kaushik Mukherjee","doi":"10.1007/s10910-024-01587-8","DOIUrl":"https://doi.org/10.1007/s10910-024-01587-8","url":null,"abstract":"<p>This article deals with a coupled system of singularly perturbed convection-diffusion parabolic partial differential equations (PDEs) possessing overlapping boundary layers. As the thickness of the layer shrinks for small diffusion parameter, efficient capturing of the solution and the diffusive flux (<i>i</i>.<i>e</i>., scaled first-order spatial derivative of the solution) leads to a difficult task. It is well-known that the classical numerical techniques have deficiencies in estimating the solution and the diffusive flux on equidistant mesh unless the mesh-size is adequately large. We aim to generate an efficient numerical approximation to the coupled system of PDEs by employing the implicit-Euler method in time and a classical finite difference scheme in space on a layer-adapted Shishkin mesh. Firstly, we discuss about parameter-uniform convergence of the numerical solution in <span>(C^0)</span>-norm followed by the error analysis for the scaled discrete space derivative and the discrete time derivative. Subsequently, the parameter-uniform error bound is established in weighted <span>(C^1)</span>-norm for global approximation to the solution and the space-time solution derivatives. The theoretical findings are verified by generating the numerical results for two test examples.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140151448","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
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation 用于求解正弦-戈登方程的四阶能量守恒时间积分器
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-14 DOI: 10.1007/s10910-024-01586-9
Bo Jiang, Changna Lu, Yonglei Fang
{"title":"Fourth-order energy-preserving time integrator for solving the sine-Gordon equation","authors":"Bo Jiang, Changna Lu, Yonglei Fang","doi":"10.1007/s10910-024-01586-9","DOIUrl":"https://doi.org/10.1007/s10910-024-01586-9","url":null,"abstract":"<p>In this paper, a fourth-order energy-preserving time integrator is derived by improving the classical average vector field integrator. Combining the proposed novel time integrator with the Fourier pseudo-spectral spatial discretisation, we develop and analyze an energy-preserving fully discrete scheme for the sine-Gordon equation with periodic boundary conditions. Numerical results verify the energy preservation and the accuracy of the proposed fully discrete scheme.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140151446","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
Isomer number patterns in aromatic hydrocarbon chemistry: the numbers speak for themselves 芳香烃化学中的同分异构体数量模式：数字说话
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-14 DOI: 10.1007/s10910-024-01579-8
Jerry Ray Dias
{"title":"Isomer number patterns in aromatic hydrocarbon chemistry: the numbers speak for themselves","authors":"Jerry Ray Dias","doi":"10.1007/s10910-024-01579-8","DOIUrl":"https://doi.org/10.1007/s10910-024-01579-8","url":null,"abstract":"<p>The unique organizational framework for polycyclic aromatic hydrocarbons developed by us has led to the discovery of number patterns for their number of isomers. Constant-isomer series are generated by repetitive circumscribing of a given set of isomers. Benzenoid, fluoranthenoid, indacenoid, and primitive coronoid constant isomer series possess twin isomer numbers with members having corresponding topologies. The concepts of strictly pericondensed, strain-free, Clar’s aromatic sextet, and symmetry are interconnected in the topological correspondence between strictly pericondensed and total resonant sextet (TRS) benzenoid hydrocarbons. In a plot of TRS isomer numbers on the Formula Periodic Table for Total Resonant Sextet Benzenoids [Table PAH6(TRS)] which is a subset of Table PAH6 for ordinary benzenoids, structural correlations in isomer numbers, symmetry distributions, and empty rings between various strain-free TRS benzenoids are presented. These chemical graph theoretical results belong to the branch of mathematics called number theory.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140151444","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
Bonding alkane attributes with topological indices: a statistical intervention 用拓扑指数键合烷烃属性：统计干预
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-10 DOI: 10.1007/s10910-024-01584-x
Nadar Jenita Mary Masilamani Raja, A. Anuradha
{"title":"Bonding alkane attributes with topological indices: a statistical intervention","authors":"Nadar Jenita Mary Masilamani Raja, A. Anuradha","doi":"10.1007/s10910-024-01584-x","DOIUrl":"https://doi.org/10.1007/s10910-024-01584-x","url":null,"abstract":"<p>This research delves into a comprehensive investigation of a specific group of alkanes, with the primary objective of establishing meaningful associations between their inherent physical attributes and a set of graphical parameters ranging from topological indices to their associated graphical entropies. Though there are countless techniques to relate molecular structure and physical properties of chemical compounds, the pursuit has often been pricey and arduous. With a view to curb the expense and intense labour, this work focuses on attaining some of these properties using graphical interpretations and statistical interventions. Driven by this objective, we compute Sombor index, a recently developed topological tool and some of its variants for all structural isomers of alkanes with carbon range four to nine. Furthermore, our study employs multiple regression analysis to explore their connections with some physical attributes of alkanes while concurrently addressing the challenge posed by multicollinearity. We have adopted the technique of robust regression to scale down the impact of outliers in the dataset, while generating regression models. Further, the established results are justified with a 10-fold cross validation process and a comparison with the results obtained from different topological indices. The results of this research contribute a valuable insight to the fields of chemical informatics and structural analysis, offering an enhanced comprehension of the interplay between molecular structure and physical attributes within alkanes.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140098349","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
Adaptive second derivative multistep methods for solving stiff chemical problems 解决僵化化学问题的自适应二阶导数多步法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-08 DOI: 10.1007/s10910-024-01582-z
{"title":"Adaptive second derivative multistep methods for solving stiff chemical problems","authors":"","doi":"10.1007/s10910-024-01582-z","DOIUrl":"https://doi.org/10.1007/s10910-024-01582-z","url":null,"abstract":"<h3>Abstract</h3> <p>In this paper, we introduce one-parameter families of multistep numerical methods for solving stiff initial value problems of ordinary differential equations. These methods are adaptive versions of second derivative backward differentiation formulas and their extensions. The stability properties of the proposed schemes are better than those of the main methods which make them suitable for solving stiff problems. Numerical experiments on some problems arising from chemical reactions verify the theoretical results.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140073418","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
The dual descriptor potential 双重描述势
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-03-05 DOI: 10.1007/s10910-024-01583-y
Jorge I. Martínez-Araya
{"title":"The dual descriptor potential","authors":"Jorge I. Martínez-Araya","doi":"10.1007/s10910-024-01583-y","DOIUrl":"https://doi.org/10.1007/s10910-024-01583-y","url":null,"abstract":"<p>The dual descriptor potential (DDP) has appeared in several papers, It is proposed as a local reactivity descriptor within the framework of the Conceptual Density Functional Theory and as a complementary tool of the molecular electrostatic potential (MEP) rather than the dual descriptor (DD). DDP provides information concerning the most energetically favorable sites to undergo nucleophilic and electrophilic attacks. Unlike the dual descriptor, DDP is directly related with energy. Furthermore, the DDP seems to depure the scalar field, allowing us to unveil the predominance of nucleophilic and electrophilic regions on a molecule. This is in stark contrast to the dual descriptor, which tends to scatter around the molecule, hindering the interpretation of the local reactivity on regions that exceed the atomic volume. To the best of our knowledge, this is the first time that DDP is represented as a 3D picture. To assess its capability to describe interaction among molecules, DDP was tested on some molecular systems, along with MEP. Results show that the joint use of these tools helps in the understanding of certain experimental evidences, serving as an alternative to the molecular orbital theory.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140032820","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
Solving the Mostar index inverse problem 解决莫斯塔尔指数逆问题
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-02-28 DOI: 10.1007/s10910-024-01581-0
Yaser Alizadeh, Nino Bašić, Ivan Damnjanović, Tomislav Došlić, Tomaž Pisanski, Dragan Stevanović, Kexiang Xu
{"title":"Solving the Mostar index inverse problem","authors":"Yaser Alizadeh, Nino Bašić, Ivan Damnjanović, Tomislav Došlić, Tomaž Pisanski, Dragan Stevanović, Kexiang Xu","doi":"10.1007/s10910-024-01581-0","DOIUrl":"https://doi.org/10.1007/s10910-024-01581-0","url":null,"abstract":"<p>A nonnegative integer <i>p</i> is realizable by a graph-theoretical invariant <i>I</i> if there exists a graph <i>G</i> such that <span>(I(G) = p)</span>. The inverse problem for <i>I</i> consists of finding all nonnegative integers <i>p</i> realizable by <i>I</i>. In this paper, we consider and solve the inverse problem for the Mostar index, a recently introduced graph-theoretical invariant which attracted a lot of attention in recent years in both the mathematical and the chemical community. We show that a nonnegative integer is realizable by the Mostar index if and only if it is not equal to one. Besides presenting the complete solution to the problem, we also present some empirical observations and outline several open problems and possible directions for further research.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140007536","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
Polyhedral geometry and combinatorics of an autocatalytic ecosystem 自催化生态系统的多面体几何和组合学
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-02-27 DOI: 10.1007/s10910-024-01576-x
Praful Gagrani, Victor Blanco, Eric Smith, David Baum
{"title":"Polyhedral geometry and combinatorics of an autocatalytic ecosystem","authors":"Praful Gagrani, Victor Blanco, Eric Smith, David Baum","doi":"10.1007/s10910-024-01576-x","DOIUrl":"https://doi.org/10.1007/s10910-024-01576-x","url":null,"abstract":"<p>Developing a mathematical understanding of autocatalysis in reaction networks has both theoretical and practical implications. We review definitions of autocatalytic networks and prove some properties for minimal autocatalytic subnetworks (MASs). We show that it is possible to classify MASs in equivalence classes, and develop mathematical results about their behavior. We also provide linear-programming algorithms to exhaustively enumerate them and a scheme to visualize their polyhedral geometry and combinatorics. We then define <i>cluster chemical reaction networks</i>, a framework for coarse-graining real chemical reactions with positive integer conservation laws. We find that the size of the list of minimal autocatalytic subnetworks in a maximally connected cluster chemical reaction network with one conservation law grows exponentially in the number of species. We end our discussion with open questions concerning an ecosystem of autocatalytic subnetworks and multidisciplinary opportunities for future investigation.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140565525","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
A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations 用于非线性四阶 Kuramoto-Sivashinsky 和 Fisher-Kolmogorov 方程数值解的新型两级隐式高精度紧凑指数近似法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-02-23 DOI: 10.1007/s10910-024-01577-w
R. K. Mohanty, Divya Sharma
{"title":"A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations","authors":"R. K. Mohanty, Divya Sharma","doi":"10.1007/s10910-024-01577-w","DOIUrl":"https://doi.org/10.1007/s10910-024-01577-w","url":null,"abstract":"<p>This paper discusses about a new compact 2-level implicit numerical method in the form of exponential approximation for finding the approximate solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations, which have applications in chemical engineering. The described method has an accuracy of temporal order two and a spatial order three (or four) on a variable (or constant) mesh. The approach has been demonstrated to be applicable to both non-singular and singular issues. This article has established the stability of the current technique. The suggested approach is used to solve several benchmark nonlinear parabolic problems associated in chemistry and chemical engineering, and the computed results are compared with the existing results to demonstrate the proposed method's superiority.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139949596","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
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