Journal of Mathematical Chemistry最新文献_第7页

Structural characteristics of sustained scientific co-authorship networks on molecular chirality 分子手性持续科学合作网络的结构特征

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-04-17 DOI: 10.1007/s10910-026-01784-7

Béla Barabás, Ottilia Fülöp, Róbert Kurdi

引用次数: 0

Numerical analysis of non-linear complex biochemical reaction model using HPM and HAM 非线性复杂生化反应模型的HPM和HAM数值分析

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-04-17 DOI: 10.1007/s10910-026-01783-8

L. Dhanuja, C. Monica

{"title":"Numerical analysis of non-linear complex biochemical reaction model using HPM and HAM","authors":"L. Dhanuja, C. Monica","doi":"10.1007/s10910-026-01783-8","DOIUrl":"10.1007/s10910-026-01783-8","url":null,"abstract":"<div><p>The dynamics of a non-linear fractional-order chemical reaction model that describes the interactions between an enzyme, substrate, inhibitor and the related intermediate complexes are examined in this paper. Iterative numerical simulations are used to derive analytical approximations using the Homotopy Analysis Method (HAM) and the Homotopy Perturbation Method (HPM). The fractional-order model indicates that the concentrations of free enzyme and inhibitor decrease gradually and the concentration of substrate remains relatively constant over the time period. The enzyme-substrate conversion is represented by the monotonic growth of product concentration. Among the intermediates, <span>(C_1(t))</span> varies slightly, <span>(C_2(t))</span> reaches relatively higher values and <span>(C_3(t))</span> is relatively small, as expected from the reaction schemes described by the model. Both HAM and HPM are successful in describing the overall kinetic behaviour of the system. Error analysis reveals that both approaches are better for different components of the system, with improved agreement of HPM for some components and better convergence properties of HAM. The findings demonstrate that both semi-analytical approaches are reliable and efficient tools for solving nonlinear fractional-order chemical kinetic systems and the numerical approximation provides a trustworthy benchmark.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738106","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

Mathematical analysis of PDE models in combustion theory 燃烧理论中PDE模型的数学分析

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-04-13 DOI: 10.1007/s10910-026-01787-4

Vladimir Gutlyanskiǐ, Roman Taranets

{"title":"Mathematical analysis of PDE models in combustion theory","authors":"Vladimir Gutlyanskiǐ, Roman Taranets","doi":"10.1007/s10910-026-01787-4","DOIUrl":"10.1007/s10910-026-01787-4","url":null,"abstract":"<div>\u0000 \u0000 <p>This paper studies parabolic and elliptic equations of Arrhenius type arising in chemical kinetics. We first show that the fundamental Arrhenius equation posed in a bounded domain with smooth boundary, subject to homogeneous Dirichlet or Neumann boundary conditions and sufficiently smooth initial data, admits bounded classical solutions; in particular, solutions do not blow up in finite time. We then derive necessary and sufficient conditions, formulated in terms of the behavior of a modified Arrhenius reaction term, that ensure boundedness of solutions. A blow-up criterion for the Arrhenius-Kooij equation is also established. In the second part of the paper, we study the corresponding elliptic equations. To provide a comprehensive perspective, we recall their connection with the classical Liouville approach, rooted in the theory of surfaces with constant Gaussian curvature. As an application, we construct several explicit regular solutions to the associated boundary value problems using the Liouville formula, thereby recovering known results previously obtained by various authors via different methods. This approach also opens new possibilities for analyzing boundary value problems in a broad class of planar domains, not necessarily symmetric, through the use of analytic function techniques.</p>\u0000 </div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 4","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665727","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

An adaptive a posteriori mesh method for a singularly perturbed convection-diffusion problem with non-smooth data 非光滑数据奇异摄动对流扩散问题的自适应后置网格法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-03-11 DOI: 10.1007/s10910-026-01779-4

Zhongdi Cen, Jian Huang, Aimin Xu

引用次数: 0

Numerical approximation to fractional gas dynamics model based on extreme learning machine approach 基于极限学习机方法的分数气体动力学模型数值逼近

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-03-05 DOI: 10.1007/s10910-025-01772-3

M. Fathima, S. Raja Balachandar, S.G. Venkatesh

引用次数: 0

Quantum density principle governs DNA mutation fundamentals 量子密度原理支配着DNA突变的基本原理

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-02-18 DOI: 10.1007/s10910-025-01768-z

Faisal Harold O. Haider, Micah Danielle Lojera

{"title":"Quantum density principle governs DNA mutation fundamentals","authors":"Faisal Harold O. Haider, Micah Danielle Lojera","doi":"10.1007/s10910-025-01768-z","DOIUrl":"10.1007/s10910-025-01768-z","url":null,"abstract":"<div><p>Spontaneous mutations arising from DNA base tautomerization represent a significant source of genetic variation driving evolution. Standard quantum mechanical models encounter challenges in fully accounting for observed mutation rates and their temperature resistance. We present a mathematical framework examining a potentially overdetermined system where proton wavefunctions must satisfy multiple boundary conditions across tunneling barriers. Mathematical consistency considerations (analyticity, boundary matching, unitarity, causality, and thermodynamic consistency) suggest a correction factor <span>(gamma (rho ) = (1 - rho _2/rho _1)^{-1/2})</span>, where <span>(rho _1)</span> and <span>(rho _2)</span> characterize probability and kinetic energy densities. This framework appears consistent with recent information-theoretic work based on quantum Fisher information principles. Our approach predicts experimentally observed phenomena including sequence-specific mutation rates, kinetic isotope effects, and non-Arrhenius temperature dependencies, with predictions aligning with experimental measurements across multiple datasets. We discuss how multi-isotopologue studies and single-molecule techniques might provide experimental validation, and compare our framework with alternative classical mechanisms. Our treatment enables computational identification of potential mutation hotspots with implications for understanding evolutionary processes and cancer mutagenesis. </p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 3","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339910","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 high-order implicit–explicit compact finite difference method for a nonlinear time-fractional Benjamin–Bona–Mahony–Burgers equation 非线性时间分数阶Benjamin-Bona-Mahony-Burgers方程的高阶隐显紧致有限差分方法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-02-03 DOI: 10.1007/s10910-026-01777-6

Yong-Gang Yi, Bo Xie, Yuan-Ming Wang

{"title":"A high-order implicit–explicit compact finite difference method for a nonlinear time-fractional Benjamin–Bona–Mahony–Burgers equation","authors":"Yong-Gang Yi, Bo Xie, Yuan-Ming Wang","doi":"10.1007/s10910-026-01777-6","DOIUrl":"10.1007/s10910-026-01777-6","url":null,"abstract":"<div><p>We propose and analyze a high-order implicit–explicit (IMEX) compact finite difference method on the temporal graded mesh and the spatial uniform mesh for solving a nonlinear time-fractional Benjamin–Bona–Mahony–Burgers (BBMB) equation with time-fractional order <span>(alpha in (0,1))</span>. The construction of the method is based on a transformation approach, combined with piecewise quadratic Lagrange interpolation polynomials for time discretization and an effective compact finite difference method for spatial discretization. Using a modified fractional Grönwall lemma, we prove that the method is unconditionally convergent, and that for weakly singular solutions, the method has spatial fourth-order convergence, and a temporal convergence order of <span>(3+alpha )</span> when the temporal mesh grading parameter is selected properly. We also prove the stability of the method using perturbation techniques. The proposed method improves the convergence order and computational efficiency of existing methods, and its implementation is very simple because only two systems of linear algebraic equations are involved at each time level. Numerical results are presented to confirm the theoretical result.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147336844","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 predictor–corrector algorithm for the solution of the Schrödinger equation and related problems 求解Schrödinger方程及相关问题的一种新的预测校正算法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-02-03 DOI: 10.1007/s10910-025-01769-y

Chia-Liang Lin, Theodore E. Simos

引用次数: 0

Sequential chemical reaction in the fractional integro-differentiation model 分数阶积分微分模型中的顺序化学反应

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-01-24 DOI: 10.1007/s10910-025-01762-5

Z. V. Murga, A. V. Pskhu, S. Sh. Rekhviashvili

引用次数: 0

Chemical solitons from cubic autocatalysis: a KdV-based reduction and exact solutions 立方自催化的化学孤子：基于kdv的还原和精确解

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-01-20 DOI: 10.1007/s10910-026-01776-7

Volkan Ala

{"title":"Chemical solitons from cubic autocatalysis: a KdV-based reduction and exact solutions","authors":"Volkan Ala","doi":"10.1007/s10910-026-01776-7","DOIUrl":"10.1007/s10910-026-01776-7","url":null,"abstract":"<div><p>We consider a one-dimensional cubic autocatalytic reaction–diffusion–advection system based on the scheme <span>(A+2Brightarrow 3B)</span>, <span>(Brightarrow C)</span>. Focusing on perturbations of a travelling reaction front, we study the regime of weak nonlinearity and long wavelengths in which a controlled asymptotic reduction is possible. Using a multiple-scale expansion near a marginally stable front, we obtain an effective Korteweg–de Vries (KdV)-type amplitude equation governing small, localized modulations of the autocatalyst concentration. Within this asymptotic framework, classical KdV soliton solutions provide a coarse-grained description of localized chemical pulses. Standard soliton invariants and phase shifts are interpreted in chemically meaningful terms, including excess autocatalyst content, effective pulse energy, and front displacement during pairwise interactions. Numerical simulations of the full reaction–diffusion system show quantitative agreement with the KdV approximation within its range of validity, confirming that the reduced description accurately captures the shape, propagation, and elastic interaction of localized pulses in the weakly nonlinear regime.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-026-01776-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996595","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