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 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-03-08 DOI:10.1007/s10910-024-01582-z

Mozhgan Eghbaljoo, Gholamreza Hojjati, Ali Abdi

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引用次数: 0

摘要

摘要本文介绍了求解常微分方程刚性初值问题的多步数值方法的单参数族。这些方法是二阶导数反向微分公式及其扩展公式的自适应版本。所提方案的稳定性优于主要方法，因此适用于解决刚性问题。对一些化学反应问题的数值实验验证了理论结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Adaptive second derivative multistep methods for solving stiff chemical problems

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.

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来源期刊

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.