Journal of Mathematical Chemistry最新文献

Closed-form representations of the Coulomb integral over hydrogenic orbitals 氢轨道上库仑积分的封闭形式表示

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-05-07 DOI: 10.1007/s10910-025-01734-9

Balakrishnan Viswanathan, Darien DeWolf

引用次数: 0

Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions 具有振荡解的一阶ivp的低阶有效Adams-Bashforth-Moulton方法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-05-06 DOI: 10.1007/s10910-025-01727-8

Chia-Liang Lin, Theodore E. Simos

引用次数: 0

An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials 非线性反应扩散方程的有效逼近算法：电催化薄膜模型的细谷多项式

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-26 DOI: 10.1007/s10910-025-01728-7

M. Bhuvaneswari, V. Vinoba, G. Hariharan

{"title":"An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials","authors":"M. Bhuvaneswari, V. Vinoba, G. Hariharan","doi":"10.1007/s10910-025-01728-7","DOIUrl":"10.1007/s10910-025-01728-7","url":null,"abstract":"<div><p>The paper discusses a mathematical model for non-Michaelis–Menten kinetics, which involves a substrate forming a complex with the immobilized catalyst. A new Hosoya polynomial approximation method (HPAM) is applied for solving the reaction–diffusion equations. Analytical expressions are established to the nonlinear reaction–diffusion equation arising in electro catalytic thin film with an arbitrary shape models using the Hosoya polynomials. The main idea of the proposed research work is that the nonlinear reaction–diffusion problems are converted into a system of algebraic equations using the Hosoya polynomials. Analytical expressions for substrate concentration profiles are derived in closed and simplified forms for various geometries (planar, cylindrical, and spherical), along with the corresponding steady-state amperometric current response. The proposed results are validated with the other available results. Moreover, the utility of HPAM is investigated to be simple, straight forward, efficient and flexible. Also, the paper examines how different parameters influence the substrate concentration in the above models.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 6","pages":"1475 - 1495"},"PeriodicalIF":1.7,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144074189","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

Correction to: Linear forms in logarithms and the mathematical method of diophantine equations: applications in chemistry and physics 修正：对数的线性形式和丢番图方程的数学方法：在化学和物理中的应用

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-22 DOI: 10.1007/s10910-025-01722-z

Pagdame Tiebekabe, Ismaïla Diouf

引用次数: 0

A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem 奇异摄动对流扩散问题二阶差分格式的简化后验误差分析

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-18 DOI: 10.1007/s10910-025-01729-6

Jian Huang, Zhongdi Cen, Aimin Xu

引用次数: 0

Combinatorics of colorings of Dűrer graph, Dűrer solid in Melencolia I, their heptagonal analogues and antiprisms for all irreducible representations: chirality, dynamics, NMR spectra and enumerations 所有不可约表示的Dűrer图，Dűrer固体Melencolia I及其七面类似物和反棱镜的着色组合：手性，动力学，NMR光谱和枚举

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-16 DOI: 10.1007/s10910-025-01720-1

Krishnan Balasubramanian

{"title":"Combinatorics of colorings of Dűrer graph, Dűrer solid in Melencolia I, their heptagonal analogues and antiprisms for all irreducible representations: chirality, dynamics, NMR spectra and enumerations","authors":"Krishnan Balasubramanian","doi":"10.1007/s10910-025-01720-1","DOIUrl":"10.1007/s10910-025-01720-1","url":null,"abstract":"<div><p>The Dűrer Solid has an art and mathematical history ever since it appeared in Dűrer’s 1514 copper engraving, <i>Melencolia I</i>. The associated truncated triangular trapezohedron is an intriguing structure owing to the symmetry, chirality concepts and combinatorial properties. The heptahedral version corresponds to the generalized Petersen’s graph G(7,2). It is shown that the heptagonal antiprism exhibits interesting combinatorial and chirality properties. The heptagonal bipyramid boron complex has been studied recently, and thus the developed techniques were applied to the multiple-quantum NMR of this complex. These graphs and solids serve as representations in dynamic stereochemistry of fluxional molecules as well as in material and molecular science. We consider symmetry-driven combinatorial-group theory through generating functions for the face, edge and vertex colorings of the title graphs and solids for all irreducible representations of the respective symmetry groups. We demonstrate of our computational-combinatorics techniques with tables of combinatorial numbers for the various colorings of these graphs for all irreducible representations. The chirality of the colorings can be directly inferred from the combinatorial enumerations. Applications to the <sup>10</sup>B and <sup>11</sup>B MQ-NMR and nuclear spin statistics of the heptagonal bipyramid complex are considered.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 6","pages":"1395 - 1446"},"PeriodicalIF":1.7,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144073992","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

Simulation of optimal linear control for stabilizing chaotic behavior in a chemical reaction model 稳定化学反应模型混沌行为的最优线性控制仿真

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-16 DOI: 10.1007/s10910-025-01723-y

Henrique Antonio Mendonça Faria, Jorge Manuel Vieira Capela, Fabio Roberto Chavarette

{"title":"Simulation of optimal linear control for stabilizing chaotic behavior in a chemical reaction model","authors":"Henrique Antonio Mendonça Faria, Jorge Manuel Vieira Capela, Fabio Roberto Chavarette","doi":"10.1007/s10910-025-01723-y","DOIUrl":"10.1007/s10910-025-01723-y","url":null,"abstract":"<div><p>Complex dynamical systems, such as multicomponent chemical reactions, can exhibit chaotic behaviour, posing challenges for process control and optimisation. The pursuit of effective control methodologies to stabilise chaotic reaction systems constitutes a broad field of research and application. This study proposes the application of optimal linear control to mitigate chaotic behaviour in a model of four-component chemical reactions within a continuous stirred-tank reactor (CSTR). The methodology involves representing the reaction system through differential equations and minimising the Hamilton–Jacobi-Bellman functional equation via a linear feedback controller based on a Lyapunov function. Numerical simulations validate the methodology’s efficacy, demonstrating the controller’s capacity to transition the system of equations from a chaotic state to a stable periodic regime. The results highlight the potential of optimal linear control for optimising the model of complex chemical processes, thereby opening possibilities for technological applications in specific scenarios. Optimal linear control has proven effective in stabilising the model of the reaction system, presenting itself as a promising tool for the design of industrial processes involving continuous flow reactors. In these reactors, precise control of concentrations is crucial to ensure process quality and safety.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 6","pages":"1447 - 1460"},"PeriodicalIF":1.7,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144073993","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

Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2 g行二聚体（E-121）2 ~ (E-137)2相对论旋量态的组合s函数方法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-15 DOI: 10.1007/s10910-025-01715-y

Krishnan Balasubramanian

{"title":"Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2","authors":"Krishnan Balasubramanian","doi":"10.1007/s10910-025-01715-y","DOIUrl":"10.1007/s10910-025-01715-y","url":null,"abstract":"<div><p>The electronic states arising from the 5g-row of the periodic table are far less explored compared to other lighter elements in the periodic table. Relativistic effects are extremely large for the 5g-row elements (E-121 to E-138) due to a large nuclear charge approaching the inverse of the fine structure constant. The large relativistic effects result in a molecular spinor nature of the electronic states leading to a substantial mixing of electronic states with different spin multiplicities and differing spatial symmetries. Hence we present the combinatorial enumeration of ω–ω states arising for the 5g-row dimers by employing multinomially-driven symmetric function methods. The combinatorial techniques enumerate all possible ω–ω states originating from the relativistic 2-component molecular spinors for all the 5g-row dimers. There is a combinatorial explosion of electronic states, for example, a 5g-mid-row dimer with 18 electrons exhibits <span>(text{4,537,567,650})</span> terms in the S-functions. The S-functions for the 5g-row dimers are constructed, and from the S-function terms, those that comply with the Pauli exclusion principle result in a large number of relativistic ω–ω states for the 5g-row dimers. We have constructed the combinatorial tables for the relativistic ω–ω states of several 5g-row dimers subsequent to stipulating several conditions imposed on the level of electron excitations so that the combinatorics is manageable. Furthermore we invoke the electron–hole equivalence to mirror the ω–ω states for the remaining dimers of the 5g-row to enumerate them. Consequently, the developed technique enumerates the ω–ω states arising from up to 18 open-shell states without any restrictions making it applicable to numerous ω–ω states with varied quantum numbers.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 6","pages":"1352 - 1394"},"PeriodicalIF":1.7,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144073921","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

On the application of the Rayleigh–Ritz method to a projected Hamiltonian Rayleigh-Ritz方法在投影哈密顿量中的应用

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-10 DOI: 10.1007/s10910-025-01725-w

Francisco M. Fernández

引用次数: 0

Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step 含可逆一阶后步的两步动力学方程的解析解

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-04-08 DOI: 10.1007/s10910-025-01726-9

Rebeka Szabó, Gábor Lente

引用次数: 0