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Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree 多孔介质中溶液等温过饱和建模：估计其可能程度
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-14 DOI: 10.1007/s10910-024-01648-y
Nikolay A. Tikhonov
{"title":"Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree","authors":"Nikolay A. Tikhonov","doi":"10.1007/s10910-024-01648-y","DOIUrl":"https://doi.org/10.1007/s10910-024-01648-y","url":null,"abstract":"","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141649816","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
Resonant hexagons in fullerene graphs 富勒烯图形中的共振六边形
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-12 DOI: 10.1007/s10910-024-01650-4
Jun Fujisawa
{"title":"Resonant hexagons in fullerene graphs","authors":"Jun Fujisawa","doi":"10.1007/s10910-024-01650-4","DOIUrl":"https://doi.org/10.1007/s10910-024-01650-4","url":null,"abstract":"<p>A fullerene graph is a 3-connected plane cubic graph in which every face is pentagonal or hexagonal. A set of hexagons <span>(mathcal {H})</span> of <i>G</i> is called a <i>resonant pattern</i> if there exists a perfect matching <i>M</i> of <i>G</i> such that exactly three edges of <i>H</i> is contained in <i>M</i> for each member <i>H</i> of <span>(mathcal {H})</span>. In this paper we prove for any natural number <i>k</i> that almost all of the family of <i>k</i> disjoint hexagons are resonant patterns in sufficiently large fullerene graphs.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141609647","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
Solution of chemical reaction model using Haar wavelet method with Caputo derivative 使用带有卡普托导数的哈尔小波法求解化学反应模型
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-11 DOI: 10.1007/s10910-024-01654-0
Jasinth Sylvia, Surath Ghosh
{"title":"Solution of chemical reaction model using Haar wavelet method with Caputo derivative","authors":"Jasinth Sylvia, Surath Ghosh","doi":"10.1007/s10910-024-01654-0","DOIUrl":"https://doi.org/10.1007/s10910-024-01654-0","url":null,"abstract":"<p>Throughout this research paper, we represent a highly effective Haar wavelet technique to determine the solution of the complex nonlinear dynamical system with three variables chemical reaction model. The foremost objective of this study is to represent the dynamical behavior of chemical reaction model in the sense of Caputo derivative. The convergent analysis and stability analysis of the three variable chemical reaction model are discussed. The existence and uniqueness of the given model is also verified. Furthermore, the residual error analysis for this model is also presented. In addition, graphically the numerical solutions in a 2-dimensional and 3-dimensional manner are obtained by using MATLAB (2023a).</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141588596","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
Theoretical prediction of Gruneisen parameter for chalcopyrites 黄铜矿的格鲁尼森参数理论预测
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-11 DOI: 10.1007/s10910-024-01645-1
Shipra Tripathi, Abhi Sarika Bharti, Anjani Kumar Pandey, Chandra Kumar Dixit
{"title":"Theoretical prediction of Gruneisen parameter for chalcopyrites","authors":"Shipra Tripathi, Abhi Sarika Bharti, Anjani Kumar Pandey, Chandra Kumar Dixit","doi":"10.1007/s10910-024-01645-1","DOIUrl":"https://doi.org/10.1007/s10910-024-01645-1","url":null,"abstract":"<p>The Gruneisen parameter offers crucial insights into the frequency distribution of the phonon spectrum in solids. In present study, we focus on the theoretical prediction of Gruneisen parameter for magnesium chalcopyrites MgSiP<sub>2</sub>, MgSiAs<sub>2</sub>, and MgSiSb<sub>2</sub> by using three different logarithmic equation of state (EOS) viz. Poirier Tarantola EOS, Third-Order EOS, and Bardeen EOS at varying compression values (V/V<sub>0</sub>). These EOSs are subjected to rigorous testing against the fundamental thermodynamic requirements, especially at extreme compression limits. It is observed that at low compressions, all three EOSs—Poirier Tarantola, Third-Order EOS and Bardeen EOS yield identical results. However, when estimating the Gruneisen parameter at high compression, we found that after compression range V/V<sub>0</sub> = 0.98 for MgSiAs<sub>2</sub> the Poirier Tarantola EOS gets deviated with other two EOSs and also after compression range V/V<sub>0</sub> = 0.99 for MgSiP<sub>2</sub> the Poirier Tarantola EOS gets deviated with other two EOSs and after compression range V/V<sub>0</sub> = 0.99 for MgSiSb<sub>2</sub> the third order EOS get deviated with other two EOS.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141609644","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
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach 用新方法对铋铁氧体的热弹性特性进行理论预测
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-11 DOI: 10.1007/s10910-024-01647-z
Abhay P. Srivastava, Brijesh K. Pandey, A. K. Gupta, Anjani K. Pandey
{"title":"Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach","authors":"Abhay P. Srivastava, Brijesh K. Pandey, A. K. Gupta, Anjani K. Pandey","doi":"10.1007/s10910-024-01647-z","DOIUrl":"https://doi.org/10.1007/s10910-024-01647-z","url":null,"abstract":"<p>The study utilized the theory of interionic potentials and included analytical functions to account for the volume-dependent short-range force constant. Specifically, a modified version of the Shanker equation of state was used, and expressions were established for isothermal bulk modulus and its pressure derivatives. The researcher extensively analyzed the bismuth ferrite (BiFeO<sub>3</sub><b>)</b> material at pressures up to 10 GPa. The result obtained by the newly derived equation of state is compared against previously obtained equations of state, including the Shanker and Vinet equation of state and experimental data. Graphical representations demonstrate the changes in pressure, bulk modulus, and pressure derivative of bulk modulus with compression. The result shows that the newly developed equation of state provides superior outcomes compared to the Shanker and Vinet equations, particularly at high compression levels, due to the inclusion of higher-order compression terms.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141587098","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
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems 高振荡系统的成本降低隐式指数 Runge-Kutta 方法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-08 DOI: 10.1007/s10910-024-01646-0
Xianfa Hu, Wansheng Wang, Bin Wang, Yonglei Fang
{"title":"Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems","authors":"Xianfa Hu, Wansheng Wang, Bin Wang, Yonglei Fang","doi":"10.1007/s10910-024-01646-0","DOIUrl":"https://doi.org/10.1007/s10910-024-01646-0","url":null,"abstract":"<p>In this paper, two novel classes of implicit exponential Runge–Kutta (ERK) methods are studied for solving highly oscillatory systems. First of all, symplectic conditions for two kinds of exponential integrators are derived, and we present a first-order symplectic method. High accurate implicit ERK methods (up to order four) are formulated by comparing the Taylor expansion of the exact solution, it is shown that the order conditions of two new kinds of exponential methods are identical to the order conditions of classical Runge–Kutta (RK) methods. Moreover, we investigate the linear stability properties of these exponential methods. Numerical examples not only present the long time energy preservation of the first-order symplectic method, but also illustrate the accuracy and efficiency of these formulated methods in comparison with standard ERK methods.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141567830","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
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies 具有振荡底物和抑制剂供应的种内酶催化和单调酶催化
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-04 DOI: 10.1007/s10910-024-01630-8
Homero G. Díaz-Marín, José L. Sánchez-Ponce
{"title":"Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies","authors":"Homero G. Díaz-Marín, José L. Sánchez-Ponce","doi":"10.1007/s10910-024-01630-8","DOIUrl":"https://doi.org/10.1007/s10910-024-01630-8","url":null,"abstract":"<p>Enzyme catalysis in reactors for industrial applications usually require an external intervention of the species involved in the chemical reactions. We analyze the most elementary open enzyme catalysis with competitive inhibition where a time-dependent inflow of substrate and inhibitor supplies is modeled by almost periodic functions. We prove global stability of an almost periodic solution for the non-autonomous dynamical system arising from the mass-law action. This predicts a well behaved situation in which the reactor oscillates with global stability. This is a first case study in the path toward broader global stability results regarding intraspecific and monotone open reaction networks.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141550393","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 very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues 解决化学问题的高效、复杂的十四阶相位拟合方法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-03 DOI: 10.1007/s10910-024-01636-2
Marina A. Medvedeva, T. E. Simos
{"title":"A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues","authors":"Marina A. Medvedeva, T. E. Simos","doi":"10.1007/s10910-024-01636-2","DOIUrl":"https://doi.org/10.1007/s10910-024-01636-2","url":null,"abstract":"<p>Applying a method with vanished phase–lag might potentially eliminate the phase–lag and its first, second, and third derivatives. Improving algebraic order (<i>AOR</i>) and decreasing function evaluations (<i>FEvs</i>) are the goals of the new strategy called the <b>cost–efficient approach</b>. Equation <i>PF</i>3<i>DPHFITN</i>142<i>SPS</i> demonstrates the unique method. The suggested approach is <b>P–Stable</b>, meaning it is indefinitely periodic. The suggested approach is applicable to a wide variety of periodic and/or oscillatory issues. The challenging problem of Schrödinger-type coupled differential equations was solved in quantum chemistry by using this novel approach. Since the new method only needs 5<i>FEvs</i> to run each stage, it may be considered a <i>cost–efficient approach</i>. With an AOR of 14, we can significantly improve our present predicament.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141521892","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 comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation 对流扩散方程中立方 UAT 和立方 UAH 张力 B 样条 DQM 的比较研究：统计验证
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-07-01 DOI: 10.1007/s10910-024-01641-5
Manpreet Kaur, Mamta Kapoor
{"title":"A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation","authors":"Manpreet Kaur, Mamta Kapoor","doi":"10.1007/s10910-024-01641-5","DOIUrl":"https://doi.org/10.1007/s10910-024-01641-5","url":null,"abstract":"<p>In this work, two numerical techniques are compared for solving one and two-dimensional convection-diffusion equations. First technique is referred as “MCUAT tension B-spline,\" and the second technique is labeled as “MCUAH tension B-spline.\" Various aspects are examined to validate the compatibility of results, including comparisons between numerical and exact solutions and evaluation of different error norms. Present errors are compared with existing literature, presenting a remarkable improvisation. Statistical validation of work is tested via a correlation matrix heatmap generated in Python. The order of convergence of the proposed work is also included. Via an observation of comparison of results, it is claimed that UAT results are slightly better than UAH results. Different aspects of correlation, such as strongly negative correlation and perfect positive correlation, are notified. The present work will introduce new dimensions to the field of numerical techniques.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141529470","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
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy 用于卵巢核磁共振波谱的高阶优化导数快速傅立叶变换具有最高分辨率和最低噪声的稳定光谱
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-06-28 DOI: 10.1007/s10910-024-01643-3
Dževad Belkić, Karen Belkić
{"title":"Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy","authors":"Dževad Belkić, Karen Belkić","doi":"10.1007/s10910-024-01643-3","DOIUrl":"https://doi.org/10.1007/s10910-024-01643-3","url":null,"abstract":"<p>The optimized derivative fast Fourier transform (dFFT) simultaneously increases resolution and reduces noise in spectra reconstructed from encoded time signals. The pertinent applications have recently been published for time signals encoded with and without water suppression by in vitro and in vivo magnetic resonance spectroscopy (MRS). Even with the employed lower derivative orders, genuine resonances were narrowed, their intensities enhanced and the background baselines flattened. This unequivocally separated many overlapped peaks that are the thorniest problem in data analysis by signal processing. However, it has been common knowledge that higher-order derivative spectra quickly deteriorate with the increased derivative order. The optimized dFFT can challenge such findings. An unprecedented resilience of this processor to derivative-induced distortions is presently demonstrated for high derivative orders (up to 20). The salient illustrations are given for the water residual, lactate quartet and lactate doublet alongside their close surroundings. These applications of diagnostic relevance for patients with cancer are reported for time signals encoded with water suppression by in vitro proton MRS of human ovary.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141506923","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
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