Journal of Mathematical Chemistry最新文献_第5页

Numerical analysis of fourth-order multi-term fractional reaction-diffusion equation arises in chemical reactions 化学反应中出现的四阶多期分数反应-扩散方程的数值分析

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-09-06 DOI: 10.1007/s10910-024-01670-0

Reetika Chawla, Devendra Kumar, J. Vigo-Aguiar

{"title":"Numerical analysis of fourth-order multi-term fractional reaction-diffusion equation arises in chemical reactions","authors":"Reetika Chawla, Devendra Kumar, J. Vigo-Aguiar","doi":"10.1007/s10910-024-01670-0","DOIUrl":"10.1007/s10910-024-01670-0","url":null,"abstract":"<div><p>The time-fractional fourth-order reaction-diffusion problem, which contains more than one time-fractional derivative of orders lying between 0 and 1, is considered. This problem is the generalized version of the problem discussed by Nikan et al. Appl. Math. Model. 89 (2021), 819–836 that has only one time-fractional derivative. It is widely used in the study of chemical waves and patterns in reaction-diffusion systems. The analysis of non-smooth solutions to this problem is discussed broadly using the Caputo-time fractional derivative. The non-smooth solutions to the problem have a weak singularity close to zero that can be efficiently handled by considering the non-uniform mesh. The method based on the non-uniform time stepping is an efficacious way to regain accuracy. The current study presents the trigonometric quintic B-spline approach to solve this multi-term time-fractional fourth-order problem using graded mesh and effective grading parameters. The stability and convergence results are proved through rigorous analysis, which helps choose the optimal grading parameter. The accuracy and effectiveness of our technique are observed in our numerical experiments that manifest the comparison of uniform and non-uniform meshes.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 1","pages":"237 - 266"},"PeriodicalIF":1.7,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142179938","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

Thermodynamical quantities of silver mono halides from spectroscopic data 从光谱数据得出卤化银的热力学量

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-08-27 DOI: 10.1007/s10910-024-01664-y

Shipra Tripathi, Abhi Sarika Bharti, Kailash Narayan Uttam, C. K. Dixit, Anjani K. Pandey

{"title":"Thermodynamical quantities of silver mono halides from spectroscopic data","authors":"Shipra Tripathi, Abhi Sarika Bharti, Kailash Narayan Uttam, C. K. Dixit, Anjani K. Pandey","doi":"10.1007/s10910-024-01664-y","DOIUrl":"10.1007/s10910-024-01664-y","url":null,"abstract":"<div><p>The diatomic molecules have gained increased interest over the past several years in both experiment and theoretical studies because of their importance in astrophysical processes and many chemical reactions. Thermodynamical quantities such as enthalpy, entropy, heat capacity and free energy have their potential applications in various fields of science. Investigations in high temperature chemistry, astrophysics, and other disciplines require the knowledge of the thermodynamic properties of diatomic molecules. The plausibility of predictive models obtained in such investigations relies on the accuracy of these data. The scrutiny of the literature reveals that thermodynamic data are often absent or have scattered values in different research articles and handbooks. The main requirements to thermodynamic values are their reliability, mutual consistency, and so forth. In the present theoretical study, thermodynamic values are estimated by using spectroscopic data which are microscopic in nature, whereas thermodynamical quantities are macroscopic in nature. Attempts have been made to calculate the thermodynamical quantities of silver monohalides (AgF, AgCl, AgBr and AgI) from spectroscopic data with the help of partition function theory. The results have been calculated in the temperature range 100–3000 °C. In order to increase accuracy of the calculated quantities, we have incorporated non-rigidity, anharmonocity, and stretching effects of molecules. The variation of these quantities with temperature have been studied and explained in terms of various modes of molecular motions.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 1","pages":"222 - 236"},"PeriodicalIF":1.7,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142179939","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

Resolving the problem of multiple control parameters in optimized Borel-type summation 解决优化伯尔式求和中的多控制参数问题

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-08-26 DOI: 10.1007/s10910-024-01669-7

V. I. Yukalov, S. Gluzman

引用次数: 0

Stability of a reactor with Niederlinski criterion using RGA matrices 使用 RGA 矩阵的 Niederlinski 准则反应堆的稳定性

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-08-26 DOI: 10.1007/s10910-024-01672-y

Macarena Boix, Begoña Cantó, Maria T. Gassó

引用次数: 0

Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process 具有 Ornstein-Uhlenbeck 过程的随机多分子生化反应模型的动力学行为

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-08-06 DOI: 10.1007/s10910-024-01653-1

Ying Yang, Jing Guo

引用次数: 0

Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory 加深对分子相互作用的理解：利用密度泛函理论对 DNA 核碱基和金纳米粒子进行计算研究

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-08-02 DOI: 10.1007/s10910-024-01659-9

Saurav Mishra, Brijesh Kumar Pandey, Jyoti Gupta

{"title":"Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory","authors":"Saurav Mishra, Brijesh Kumar Pandey, Jyoti Gupta","doi":"10.1007/s10910-024-01659-9","DOIUrl":"10.1007/s10910-024-01659-9","url":null,"abstract":"<div><p>Molecular interactions aid in our understanding of how proteins function and behave. As they can help us predict the biological functions of unknown proteins in living organisms in this work, DNA nucleobases are studied, which can assist us in characterizing protein complexes, cellular pathways, and functional modules. Density functional theory examines how different gold nanoparticles interact with DNA nucleobase monomers (DFT). At B3LYP, the 6-311-G basis set was used to optimize the molecular geometries of various nucleobases. At LANL2DZ as the basis set, molecular geometries of diverse gold nanoparticles are optimized. At standard pressure and temperature, binding energy, interaction energy, and Bandgap were estimated along with its IR and UV spectrum were studied. Our simulation results clearly show that the hydrogen bondings are intensified and more likely to occur as the size of the nucleobases and gold nanoparticles increases. Hydrogen bonding is also essential for the delivery of medications and the sequencing of genes in molecules. In our computational investigations, the interaction between different DNA nucleobases and gold nanoparticles is examined to find out how other nucleobases are affected by gold nanoparticles. The interaction between gold nanoparticles and diverse nucleobases is investigated to understand the behavior of nanoparticles with different nucleobases. The molecule composed of six gold atoms was discovered to be the most stable of all the optimized gold compounds. Our computational results can be explained by the polarization of gold molecules and their electronic energy.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 1","pages":"132 - 149"},"PeriodicalIF":1.7,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141887189","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

First-principle insight on the electronics and structural properties of lanthanide metal doped BaZrO3 对掺杂镧系元素的 BaZrO3 的电子学和结构特性的第一原理性认识

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-08-02 DOI: 10.1007/s10910-024-01666-w

Priyanshi Gaur, Brijesh Kumar Pandey, Priyanshu Srivastava

{"title":"First-principle insight on the electronics and structural properties of lanthanide metal doped BaZrO3","authors":"Priyanshi Gaur, Brijesh Kumar Pandey, Priyanshu Srivastava","doi":"10.1007/s10910-024-01666-w","DOIUrl":"10.1007/s10910-024-01666-w","url":null,"abstract":"<div><p>An oxide of the perovskite type, barium zirconate (BaZrO3), has attracted a lot of interest for use as a potential candidate for electrolyte of solid oxide fuel cells (SOFCs) that conduct protons. The perovskite crystal structure of BaZrO3 is well-known for its adaptability in accepting various dopants and preserving stability in a range of circumstances. BaZrO3 is appropriate for the severe operating conditions of SOFCs because it is chemically stable in both reducing and oxidizing environments. When doped, BaZrO3 acts as an electrolyte that conducts protons. Protons (H+), which travel through the crystal structure to complete the fuel cell circuit, are the main charge carriers in these materials. BaZrO3 can function at lower temperatures, which lessens thermal stress and lengthens the life of fuel cells. Additionally, a greater variety of fuels, including ones with higher hydrogen contents, are permitted. The examination of the mechanism underlying the enhanced performance requires the atomic knowledge. We have used the ab-initio DFT computation for that. Band-gap and electrochemical stability assessments have been made more accurate by using Grimme d3 dispersion correction and PBE. A distinct metric, the global instability index (GII), was employed to evaluate the thermodynamic stability of BaZrO3 and the doped structures. It bases its calculation on the bond valence sum technique utilized in SoftBV. All DFT calculations were carried out using Quantum ESPRESSO pwscf codes. XCrySDen and VESTA, two open-source programs, were used to create all of the visuals.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 1","pages":"150 - 160"},"PeriodicalIF":1.7,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141885809","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

Numerical solution to loaded difference scheme for time-fractional diffusion equation with temporal loads 带时间负荷的时间分数扩散方程的加载差分方案数值解法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-07-31 DOI: 10.1007/s10910-024-01658-w

Shweta Kumari, Mani Mehra

引用次数: 0

On properties of the first inverse Nirmala index 论第一逆尼玛拉指数的性质

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-07-29 DOI: 10.1007/s10910-024-01665-x

Boris Furtula, Mert Sinan Oz

引用次数: 0

Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions? 更正：为什么局部软度和局部超软度是比双重描述符和福井函数更合适的局部反应性描述符？