Journal of Mathematical Chemistry最新文献_第4页

Machine learning in chemical engineering: a bibliometric mapping of processes involving esters 化学工程中的机器学习：涉及酯类过程的文献计量图

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-07-13 DOI: 10.1007/s10910-026-01811-7

Caio P. Silva, Ana L. G. Ferreira, William M. Godoy, Leandro G. Aguiar

{"title":"Machine learning in chemical engineering: a bibliometric mapping of processes involving esters","authors":"Caio P. Silva, Ana L. G. Ferreira, William M. Godoy, Leandro G. Aguiar","doi":"10.1007/s10910-026-01811-7","DOIUrl":"10.1007/s10910-026-01811-7","url":null,"abstract":"<div><p>This study presents a bibliometric analysis on the use of artificial neural networks in chemical reactions, focusing on processes involving esters. Global trends, authors, institutions, countries, and methodological approaches were examined between 2020 and 2025. Bibliometric mapping was conducted using VOSviewer and RStudio. The initial search identified 3227 publications, of which only 38 (1.18%) addressed reactions involving esters and only 14 (0.43%) focused directly on this topic, indicating that the application of neural networks in this field is still at an early stage but presents significant growth potential. China, India, and the United States lead in publication volume and international collaboration, whereas Brazil shows limited participation. Institutions such as the Chinese Academy of Sciences and the Indian Institute of Technology stand out in productivity and scientific impact. Term analysis revealed increasing attention to concepts related to kinetics, neural networks, optimization, and machine learning, reflecting growing interest in AI assisted modeling of chemical reactions. The detailed analysis of the 14 selected studies organized the literature into five axes: objectives, methodologies, machine learning categories, input and output variables, and main results. Neural network models, particularly when integrated with optimization methods or physicochemical knowledge, demonstrated high predictive capacity, reduced experimental effort, and improved understanding of reaction kinetics in ester related systems.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-026-01811-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A computational study of multi-term nonlinear fractional delay differential equations with collocation approach 多项非线性分数阶时滞微分方程的配点法计算研究

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-07-13 DOI: 10.1007/s10910-026-01812-6

Vijay Saw, Pawan Kumar Shaw, Vijay Kumar Mehta, Satish Kumar Maurya, Sudhakar Yadav, Amlendu Kumar

引用次数: 0

The weak Galerkin spectral element method for non-layered convection–diffusion–reaction equations with variable coefficients 变系数非分层对流-扩散-反应方程的弱Galerkin谱元法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-07-10 DOI: 10.1007/s10910-026-01809-1

Jiajia Pan, Xiaofeng Xu

引用次数: 0

A novel Hosoya Wavelet Collocation Method for solving fractional-order CO2 emission models 一种求解分数阶CO2排放模型的细谷小波配点法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-07-02 DOI: 10.1007/s10910-026-01810-8

S. Dickson, Sreedharan Raju

引用次数: 0

A general thermodynamic criterion for non-additive behavior in multicomponent systems with coupled equilibria 具有耦合平衡的多组分系统非加性行为的一般热力学判据

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-29 DOI: 10.1007/s10910-026-01808-2

Igor Povar

{"title":"A general thermodynamic criterion for non-additive behavior in multicomponent systems with coupled equilibria","authors":"Igor Povar","doi":"10.1007/s10910-026-01808-2","DOIUrl":"10.1007/s10910-026-01808-2","url":null,"abstract":"<div><p>Non-additive behavior in multicomponent systems is commonly described using empirical indices that lack direct thermodynamic interpretation. In this work, a general thermodynamic criterion is developed for identifying and quantifying non-additive behavior in systems with coupled equilibria. The formulation is based on a measurable deviation parameter defined as the ratio between real and pairwise-additive reference states and leads to the definition of an irreducible contribution to excess Gibbs free energy. A thermodynamic relation is derived showing that deviations from pairwise-additive behavior can be quantified through a measurable deviation functional and its corresponding Gibbs-energy contribution. The formulation is derived from general thermodynamic considerations and does not depend on the detailed chemical identity of the interacting species, provided that the real and reference states are defined consistently. The implications of the criterion are illustrated using a representative multicomponent system involving coupled homogeneous and heterogeneous equilibria. The analysis shows that non-additive behavior becomes pronounced near phase boundaries and can be expressed as an irreducible Gibbs-energy contribution. This relation allows non-additivity in complex chemical systems to be quantified from equilibrium observables.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148380898","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 numerical study on the variable-order time-fractional generalized Burgers equation via the RBF-HFD method 用RBF-HFD方法对变阶时间分数型广义Burgers方程进行数值研究

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-29 DOI: 10.1007/s10910-026-01806-4

Ziyu Guo, Kaysar Rahman, Shahid Hussain, Junping Guan

引用次数: 0

Turing–Hopf bifurcation in a diffusive temperature-phytoplankton system with delay 具有时滞的扩散温度-浮游植物系统的图灵-霍普夫分岔

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-26 DOI: 10.1007/s10910-026-01803-7

Yibo Zhou, Yiwen Zhang, Yanqiu Li

{"title":"Turing–Hopf bifurcation in a diffusive temperature-phytoplankton system with delay","authors":"Yibo Zhou, Yiwen Zhang, Yanqiu Li","doi":"10.1007/s10910-026-01803-7","DOIUrl":"10.1007/s10910-026-01803-7","url":null,"abstract":"<div><p>This paper studies the dynamics of a one-dimensional temperature-phytoplankton model. We introduce spatial diffusion and time-delay terms to describe the diffusion of temperature and phytoplankton and the growth cycle of phytoplankton, respectively. First, in the delay-free case with diffusion only, the thermal inertia <span>(lambda )</span> and diffusion coefficient <span>(d_1)</span> are chosen as bifurcation parameters for Hopf and Turing bifurcations, and the resulting Turing–Hopf bifurcation is identified. Second, when time delay is included, the delay <span>(tau )</span> and <span>(d_1)</span> serve as bifurcation parameters; based on the analysis of Hopf and Turing bifurcations, the parameter-induced Turing–Hopf bifurcation is identified. For both cases, the corresponding normal forms and bifurcation diagrams of the Turing–Hopf bifurcation are obtained using center manifold theory. Finally, numerical simulations reveal typical spatiotemporal patterns, including spatially homogeneous periodic solutions, spatially inhomogeneous steady-state solutions, and spatially inhomogeneous quasi-periodic solutions. The results demonstrate that the coupling of diffusion and delay significantly enriches the system’s spatiotemporal dynamics.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323604","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 kinetic orders in a Degn–Harrison chemical model: explicit Hopf thresholds and turing windows Degn-Harrison化学模型中的广义动力学顺序：显式Hopf阈值和图灵窗

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-22 DOI: 10.1007/s10910-026-01798-1

Waqas Ishaque

{"title":"Generalized kinetic orders in a Degn–Harrison chemical model: explicit Hopf thresholds and turing windows","authors":"Waqas Ishaque","doi":"10.1007/s10910-026-01798-1","DOIUrl":"10.1007/s10910-026-01798-1","url":null,"abstract":"<div><p>This paper investigates the temporal and spatiotemporal dynamics of a generalized Degn–Harrison chemical reaction model with nonlinear interaction rate </p><div><div><span>$$begin{aligned} frac{k u^{p}v}{1+s u^{q}}. end{aligned}$$</span></div></div><p>The kinetic orders <i>p</i> and <i>q</i> separate the nonlinear activation in the <i>u</i>-channel from the inhibitory saturation in the denominator. Under positive parameter assumptions, we establish global-in-time existence, positivity and finite-time a priori bounds for the no-flux reaction–diffusion problem, and we derive boundedness and permanence estimates for the temporal kinetics. For the kinetic subsystem, the unique positive equilibrium is obtained explicitly, and its local stability is characterized completely by the trace and determinant of the Jacobian. A conditional global asymptotic stability result is proved in the monotone-rate subcase. At the loss of temporal stability, an explicit Hopf threshold is derived, the transversality condition is verified, and the first Lyapunov coefficient is evaluated through Kuznetsov’s multilinear normal-form formula. After diffusion is restored, the Turing instability conditions are written in terms of the Neumann spectrum and the kinetic Jacobian coefficients, giving a computable instability band and critical wave number. High-resolution numerical experiments show Hopf bifurcation diagrams, stable limit cycles, square-root Hopf scaling, dispersion curves, stationary Turing patterns, and transient breathing spatiotemporal states. The comparison with the classical choice <span>((p,q)=(1,2))</span> demonstrates that stronger inhibitory kinetics can shift the Hopf threshold and open a genuine Turing window that is absent for the corresponding classical parameter regime.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323082","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

Work output, entropy, and thermodynamic performance of a quantum Stirling engine: a comparison between Boltzmann–Gibbs and Tsallis models using the Jaynes–Cummings formalism 工作输出，熵，和量子斯特林发动机的热力学性能：玻尔兹曼-吉布斯和使用詹尼斯-卡明斯形式主义的Tsallis模型之间的比较

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-20 DOI: 10.1007/s10910-026-01802-8

Huiyuan Zhu

{"title":"Work output, entropy, and thermodynamic performance of a quantum Stirling engine: a comparison between Boltzmann–Gibbs and Tsallis models using the Jaynes–Cummings formalism","authors":"Huiyuan Zhu","doi":"10.1007/s10910-026-01802-8","DOIUrl":"10.1007/s10910-026-01802-8","url":null,"abstract":"<div><p>This study presents a comprehensive analysis of a quantum Stirling engine whose working substance is a two-level atom coupled to a single-mode optical cavity within the Jaynes–Cummings model. The non-extensive Tsallis entropy formalism, parameterized by <span>(q)</span>, is employed to investigate the influence of strong quantum correlations and non-Markovian effects. The performance metrics, including work output (<i>W</i>), thermodynamic efficiency (<i>η</i>), and the coefficient of performance (ϵ) for refrigeration, are rigorously evaluated as functions of the atom–field coupling ratio g<sub>2</sub>/g<sub>1</sub>, the bath temperature gradient <i>T</i><sub>h</sub>/<i>T</i><sub>c</sub>, and the non-extensivity parameter <i>q</i>. It is demonstrated that a reduction in <i>q</i>, signifying stronger non-extensivity, systematically enhances all performance indicators. The engine efficiency and work output are found to increase with both the coupling strength and the temperature difference, revealing a synergistic quantum-thermodynamic effect. Notably, the coefficient of performance for refrigeration increases with the temperature gradient, a distinctive departure from classical behavior. Furthermore, the thermodynamic phase diagram of operational modes is shown to simplify under increased non-extensivity, with dissipative modes being suppressed in favor of stable engine and refrigerator operation.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281532","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

Newton optimization for the multiconfiguration self consistent field method at the basis set limit: closed-shell two-electron systems 基集极限下多组态自洽场法的牛顿优化：闭壳双电子系统

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-20 DOI: 10.1007/s10910-026-01804-6

Evgueni Dinvay, Rasmus Vikhamar-Sandberg

引用次数: 0