Crowding-modified Schnakenberg reaction–diffusion dynamics: exact equilibrium feasibility, Hopf/Turing bifurcations, Turing–Hopf interaction, and spatio-temporal complexity

IF 2 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Qamar Din
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Abstract

We study a crowding-modified Schnakenberg activator–inhibitor model in which the autocatalytic flux is saturated by a free-volume (volume-exclusion) factor, preserving the classical Schnakenberg mass-balance identity while preventing unrealistically large reaction rates at high concentrations. For the well-mixed kinetics we prove forward invariance of the nonnegative quadrant and global existence, derive the unique equilibrium in closed form together with a sharp feasibility condition, and give a complete linear stability classification. Treating the crowding parameter as a bifurcation parameter, we obtain an explicit Hopf threshold and verify transversality in closed form; moreover, using normal-form multilinear forms we provide an explicit evaluation-ready formula for the first Lyapunov coefficient and show that the Hopf bifurcation (when it occurs) is supercritical. Embedding the kinetics into a two-species reaction–diffusion system with Neumann boundary conditions, we derive the dispersion relation and sharp necessary and sufficient conditions for diffusion-driven (Turing) instability, including the unstable waveband and critical wavenumber. We further develop a weakly nonlinear steady Turing reduction in a tuned threshold setting, present modal Hopf thresholds for the PDE, and characterize codimension-two Turing–Hopf interaction points. Finally, numerical experiments illustrate the theoretical predictions and reveal parameter regimes with mixed-mode dynamics and spatio-temporal irregularity, quantified via spectral and Lyapunov-type diagnostics.

Abstract Image

群体修正Schnakenberg反应扩散动力学:精确平衡可行性、Hopf/Turing分岔、图灵- Hopf相互作用和时空复杂性
我们研究了一个拥挤修正的Schnakenberg活化剂-抑制剂模型,其中自催化通量被自由体积(体积排除)因子饱和,保留了经典的Schnakenberg质量平衡特性,同时防止了高浓度下不切实际的大反应速率。对于混合动力学,我们证明了非负象限的正不变性和整体存在性,导出了唯一的闭平衡,并给出了一个尖锐的可行条件,给出了完全的线性稳定性分类。将拥挤参数作为分岔参数,得到了显式Hopf阈值,并以闭形式验证了横截性;此外,我们利用正态多线性形式给出了第一Lyapunov系数的显式计算公式,并证明Hopf分岔(当它发生时)是超临界的。将动力学嵌入到具有Neumann边界条件的两种反应-扩散系统中,导出了扩散驱动(图灵)不稳定性的色散关系和尖锐的充要条件,包括不稳定波段和临界波数。我们进一步发展了调优阈值设置下的弱非线性稳态图灵约简,给出了PDE的模态Hopf阈值,并表征了co维二图灵- Hopf相互作用点。最后,数值实验说明了理论预测,并揭示了混合模式动力学和时空不规则性的参数制度,通过光谱和李亚普诺夫型诊断进行量化。
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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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