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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,&nbsp;Abhi Sarika Bharti,&nbsp;Anjani Kumar Pandey,&nbsp;Chandra Kumar Dixit","doi":"10.1007/s10910-024-01645-1","DOIUrl":"10.1007/s10910-024-01645-1","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2265 - 2279"},"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,&nbsp;Brijesh K. Pandey,&nbsp;A. K. Gupta,&nbsp;Anjani K. Pandey","doi":"10.1007/s10910-024-01647-z","DOIUrl":"10.1007/s10910-024-01647-z","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2253 - 2264"},"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,&nbsp;Wansheng Wang,&nbsp;Bin Wang,&nbsp;Yonglei Fang","doi":"10.1007/s10910-024-01646-0","DOIUrl":"10.1007/s10910-024-01646-0","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2191 - 2221"},"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,&nbsp;José L. Sánchez-Ponce","doi":"10.1007/s10910-024-01630-8","DOIUrl":"10.1007/s10910-024-01630-8","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2160 - 2190"},"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,&nbsp;T. E. Simos","doi":"10.1007/s10910-024-01636-2","DOIUrl":"10.1007/s10910-024-01636-2","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2129 - 2159"},"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,&nbsp;Mamta Kapoor","doi":"10.1007/s10910-024-01641-5","DOIUrl":"10.1007/s10910-024-01641-5","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2090 - 2128"},"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,&nbsp;Karen Belkić","doi":"10.1007/s10910-024-01643-3","DOIUrl":"10.1007/s10910-024-01643-3","url":null,"abstract":"<div><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></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 8","pages":"2056 - 2080"},"PeriodicalIF":1.7,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-024-01643-3.pdf","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":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
On the Raleigh–Ritz variational method. Non-orthogonal basis set 关于 Raleigh-Ritz 变分法。非正交基集
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-06-28 DOI: 10.1007/s10910-024-01644-2
Francisco M. Fernández
{"title":"On the Raleigh–Ritz variational method. Non-orthogonal basis set","authors":"Francisco M. Fernández","doi":"10.1007/s10910-024-01644-2","DOIUrl":"10.1007/s10910-024-01644-2","url":null,"abstract":"<div><p>We overview the main equations of the Rayleigh–Ritz variational method and discuss their connection with the problem of simultaneous diagonalization of two Hermitian matrices.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2083 - 2089"},"PeriodicalIF":1.7,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141521893","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 fourth-order compact ADI scheme for solving a two-dimensional time-fractional reaction-subdiffusion equation 求解二维时间分数反应-次扩散方程的四阶紧凑 ADI 方案
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-06-25 DOI: 10.1007/s10910-024-01638-0
Pradip Roul, Vikas Rohil
{"title":"A fourth-order compact ADI scheme for solving a two-dimensional time-fractional reaction-subdiffusion equation","authors":"Pradip Roul,&nbsp;Vikas Rohil","doi":"10.1007/s10910-024-01638-0","DOIUrl":"10.1007/s10910-024-01638-0","url":null,"abstract":"<div><p>This article aims at developing a computational scheme for solving the time fractional reaction-subdiffusion (TFRSD) equation in two space dimensions. The Caputo fractional derivative is used to describe the time-fractional derivative appearing in the problem and it is approximated by using the <i>L</i>1 scheme. A compact difference scheme of order four is utilized for discretization of the spatial derivatives. Some test problems are solved to investigate the accuracy of the scheme. The computed results confirm that the scheme has convergence of order four in space and an order of <span>({min {{2-alpha ,1+alpha }}})</span> in the time direction, where <span>(alpha in (0,1))</span> is the order of fractional derivative. Moreover, the computed results are compared with those obtained by other methods in order to justify the advantage of proposed algorithm.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 8","pages":"2039 - 2055"},"PeriodicalIF":1.7,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141506922","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
Convergence analysis of optimal iterative family for multiple roots and its applications 多根最优迭代族的收敛性分析及其应用
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-06-24 DOI: 10.1007/s10910-024-01640-6
Bhavna, Saurabh Bhatia
{"title":"Convergence analysis of optimal iterative family for multiple roots and its applications","authors":"Bhavna,&nbsp;Saurabh Bhatia","doi":"10.1007/s10910-024-01640-6","DOIUrl":"10.1007/s10910-024-01640-6","url":null,"abstract":"<div><p>In this paper, we use weight function approach to construct a new King-like family of methods to solve nonlinear equations with multiple roots. Here the weight functions are chosen appropriately to reach the maximum convergence order eight and the family is optimal in the sense of Kung–Traub conjecture. Moreover, local convergence of a fourth order modified King’s family for multiple roots is also studied. Radii of convergence balls of fourth order schemes are computed and compared with an existing method. Numerical examples have been presented based on applications of some real life problems and the results obtained show the superiority of our eighth order schemes over the existing ones. To study the dynamical behaviour of the proposed schemes, basins of attraction have also been presented which verifies that proposed eighth order schemes have more convergent points and requires less number of iterations in comparison to the existing methods.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 8","pages":"2007 - 2038"},"PeriodicalIF":1.7,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141506924","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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