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Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders 不同堆叠顺序的x -石墨烯和y -石墨烯多壁纳米管力学性能的分子动力学模拟
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-12-14 DOI: 10.1007/s10910-024-01698-2
Haichao Zhao, Haoran Wang
{"title":"Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders","authors":"Haichao Zhao,&nbsp;Haoran Wang","doi":"10.1007/s10910-024-01698-2","DOIUrl":"10.1007/s10910-024-01698-2","url":null,"abstract":"<div><p>This study employs Molecular Dynamics (MD) simulations to investigate the mechanical properties of single-layer X-graphene and Y-graphene in both armchair and zigzag configurations, as well as multi-walled nanotubes with varying stacking orders. The nanotubes are constructed using various combinations of armchair and zigzag configurations for the X-graphene and Y-graphene layers, arranged in distinct stacking patterns. Analysis of fracture and stress distribution in the X-graphene and Y-graphene nanotubes indicates a soft mechanical behavior. Additionally, stress–strain curve analysis shows that, within the initial elastic range, the curves coincide, suggesting that nanotube length does not significantly affect behavior in this region. The ultimate stress and strain of the X-graphene and Y-graphene nanotubes decrease with increasing length, while the toughness also diminishes as the length of the nanotubes increases. Notably, for double-walled nanotubes with both layers oriented in the zigzag configuration, the stress–strain response is slightly higher compared to other configurations.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"829 - 851"},"PeriodicalIF":1.7,"publicationDate":"2024-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529954","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
Mathematical techniques for graph descriptors, entropies, spectra, and properties of oxalate-based metal organic frameworks 草酸盐基金属有机骨架的图描述符、熵、光谱和性质的数学技术
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-12-10 DOI: 10.1007/s10910-024-01695-5
Micheal Arockiaraj, J. Celin Fiona, C. I. Arokiya Doss, Krishnan Balasubramanian
{"title":"Mathematical techniques for graph descriptors, entropies, spectra, and properties of oxalate-based metal organic frameworks","authors":"Micheal Arockiaraj,&nbsp;J. Celin Fiona,&nbsp;C. I. Arokiya Doss,&nbsp;Krishnan Balasubramanian","doi":"10.1007/s10910-024-01695-5","DOIUrl":"10.1007/s10910-024-01695-5","url":null,"abstract":"<div><p>Metal organic frameworks (MOFs) are not only fundamentally interesting due to their intricate and complex network structures but also due to their applied significance in enhancing the performance of various technologies, owing to their porous nature, large surface areas, and tunable structural architecture. Hence, they find applications in energy storage, catalysis, gas separation, and sensing technologies. Oxalates play a key role in the sequestration of toxic metal ions through efficient MOFs with tunable pores. This paper investigates graph descriptors, entropy, and spectral properties of oxalate-based MOFs. We have developed innovative mathematical methods to calculate distance based graph descriptors for a series of interconnected pentagonal networks that represent MOFs. We also compute the spectral based graph energies and the entropies of MOFs using techniques of graph theory. We have presented a regression technique for the efficient generation of the graph energies of these networks from their graph descriptors.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"787 - 815"},"PeriodicalIF":1.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529979","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
Interference effects in differential cross sections for two-electron transfer 双电子转移差分截面的干扰效应
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-12-09 DOI: 10.1007/s10910-024-01699-1
Dževad Belkić
{"title":"Interference effects in differential cross sections for two-electron transfer","authors":"Dževad Belkić","doi":"10.1007/s10910-024-01699-1","DOIUrl":"10.1007/s10910-024-01699-1","url":null,"abstract":"<div><p>Differential cross sections for simultaneous capture of both electrons by alpha particles from helium targets are computed. Employed are several quantum-mechanical distorted wave four-body methods of first- and second-orders. The main focus is on the cross section sensitivity as a function of different perturbation interactions and scattering states. Two aspects are considered. One is for theories with the same perturbation interactions and different scattering states. The other is for theories with the same scattering states and different perturbation interactions. In this context, the interference effect on two levels is examined. One compares the yields from the internuclear potential and the interactions between nuclei and two electrons. The other contrasts the contributions from the channel states with and without the distorted waves generated by the relative motions of nuclei. Depending on the employed theory, differential cross sections can be strongly or mildly influenced by the variability in all the mentioned frameworks. The salient illustrations are reported at intermediate energies 180-900 keV for which the experimental data are available. It is found that the second-order theories are in much better agreement with the measured cross sections than the first-order theories.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"763 - 786"},"PeriodicalIF":1.7,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-024-01699-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529953","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
Mechanochemistry of degree two 二级机械化学
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-12-05 DOI: 10.1007/s10910-024-01696-4
Wolfgang Quapp, Josep Maria Bofill
{"title":"Mechanochemistry of degree two","authors":"Wolfgang Quapp,&nbsp;Josep Maria Bofill","doi":"10.1007/s10910-024-01696-4","DOIUrl":"10.1007/s10910-024-01696-4","url":null,"abstract":"<div><p>We simplify some proposed formulas for hydrostatic pressure on a molecule by G. Subramanian, N. Mathew and J. Leiding, J. Chem. Phys. <b>143</b>, 134109 (2015). We apply the formulas to an artificial triatom ABC whose potential energy surface is formed by a combination of Morse curves.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"749 - 762"},"PeriodicalIF":1.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-024-01696-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529963","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 irregularity integral Sombor indices: theory and chemical applications 不规则积分Sombor指标：理论及化学应用
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-12-04 DOI: 10.1007/s10910-024-01697-3
Ricardo Abreu-Blaya, Jorge Batanero, José M. Rodríguez, José M. Sigarreta
{"title":"On irregularity integral Sombor indices: theory and chemical applications","authors":"Ricardo Abreu-Blaya,&nbsp;Jorge Batanero,&nbsp;José M. Rodríguez,&nbsp;José M. Sigarreta","doi":"10.1007/s10910-024-01697-3","DOIUrl":"10.1007/s10910-024-01697-3","url":null,"abstract":"<div><p>Let <span>(G=(V(G),E(G)))</span> be a simple graph and denote by <span>(d_{u})</span> the degree of the vertex <span>(uin V(G))</span>. Using a geometric approach, Gutman introduced a new vertex-degree-based topological index, defined as </p><div><div><span>$$begin{aligned} SO(G)=sum _{uvin E(G)}sqrt{(d_{u})^{2}+(d_{v})^{2}}, end{aligned}$$</span></div></div><p>and named Sombor index. It is a molecular descriptor with an impressive research activity in recent years. In this paper we propose and initiate the study of a family of topological indices, also conceived from a geometric point of view, called irregularity integral Sombor indices, that generalize the Sombor index. Also, we study the application of these indices in QSPR/QSAR research.\u0000</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"731 - 748"},"PeriodicalIF":1.7,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529980","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
An improved Euler method for time fractional nonlinear subdiffusion equations with initial singularity 具有初始奇异性的时间分数阶非线性次扩散方程的改进欧拉方法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-11-16 DOI: 10.1007/s10910-024-01693-7
Junlan Lv, Jianfei Huang, Sadia Arshad
{"title":"An improved Euler method for time fractional nonlinear subdiffusion equations with initial singularity","authors":"Junlan Lv,&nbsp;Jianfei Huang,&nbsp;Sadia Arshad","doi":"10.1007/s10910-024-01693-7","DOIUrl":"10.1007/s10910-024-01693-7","url":null,"abstract":"<div><p>As is known that many existing numerical methods for time fractional nonlinear subdiffusion equations (TFNSEs) often suffer from the phenomenon of order reduction, because the solution of TFNSEs usually has the initial singularity. To overcome this order reduction problem, in this paper, an improved Euler method is proposed for solving TFNSEs based on the technique of variable transformation in time. Then, it is proved that the temporal convergence order of the proposed method is the first order for any fractional order <span>(alpha in (0,1))</span>, which achieves the optimal convergence order of the Euler method. Finally, numerical experiments are given to verify the correctness of our theoretical results.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"715 - 730"},"PeriodicalIF":1.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529981","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
An (varrho )-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes 一种求解奇摄动问题的(varrho ) -一致收敛技术，在化学过程中有一个内部转折点
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-11-11 DOI: 10.1007/s10910-024-01692-8
Parvin Kumari, Devendra Kumar, Dumitru Baleanu
{"title":"An (varrho )-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes","authors":"Parvin Kumari,&nbsp;Devendra Kumar,&nbsp;Dumitru Baleanu","doi":"10.1007/s10910-024-01692-8","DOIUrl":"10.1007/s10910-024-01692-8","url":null,"abstract":"<div><p>A parameter-uniform solution is presented for singularly perturbed turning point problems with twin boundary layers. A fitted mesh is created in order to resolve the layers, and the provided equation is discretized using the cubic <i>B</i>-spline basis functions on this mesh. For the analytic solution and its derivatives, asymptotic bounds are provided. A brief analysis shows that the method is first-order precise in time and second-order accurate (up to a logarithm factor) in space, and that it is uniformly convergent regardless of the minuscule parameter. Two test problems are offered in order to verify the theoretical results.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"693 - 714"},"PeriodicalIF":1.7,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529962","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 solutions of one-dimensional Gelfand equation with fractional Laplacian 带分数拉普拉奇的一维格尔方方程的数值解法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-11-08 DOI: 10.1007/s10910-024-01689-3
Lei Liu, Yufeng Xu
{"title":"Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian","authors":"Lei Liu,&nbsp;Yufeng Xu","doi":"10.1007/s10910-024-01689-3","DOIUrl":"10.1007/s10910-024-01689-3","url":null,"abstract":"<div><p>In this paper, we discuss an efficient numerical method to obtain all solutions of fractional Gelfand equation with Dirichlet boundary condition. More precisely, we derive a good initial value motivated by the bifurcation curve of fractional Gelfand equation. It is obvious to see that the number of solutions depends on the value of parameter in fractional Gelfand equation. By collocation technique and finite difference method, numerical solutions can be found very quickly based on Newton iteration method with the aid of such initial guess. Numerical simulation for one-dimensional fractional Gelfand equation are provided, which demonstrates the accuracy and easy-to-implement of our algorithm.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"651 - 665"},"PeriodicalIF":1.7,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529982","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
Empirically exploring the space of monostationarity in dual phosphorylation 经验性探索双磷酸化的单平稳性空间
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-11-08 DOI: 10.1007/s10910-024-01687-5
May Cai, Matthias Himmelmann, Birte Ostermann
{"title":"Empirically exploring the space of monostationarity in dual phosphorylation","authors":"May Cai,&nbsp;Matthias Himmelmann,&nbsp;Birte Ostermann","doi":"10.1007/s10910-024-01687-5","DOIUrl":"10.1007/s10910-024-01687-5","url":null,"abstract":"<div><p>The dual phosphorylation network provides an essential component of intracellular signaling, affecting the expression of phenotypes and cell metabolism. For particular choices of kinetic parameters, this system exhibits multistationarity, a property that is relevant in the decision-making of cells. Determining which reaction rate constants correspond to monostationarity and which produce multistationarity is an open problem. The system’s monostationarity is linked to the nonnegativity of a specific polynomial. A previous study by Feliu et al. provides a sufficient condition for monostationarity via a decomposition of this polynomial into nonnegative circuit polynomials. However, this decomposition is not unique. We extend their work by a systematic approach to classifying such decompositions in the dual phosphorylation network. Using this classification, we provide a qualitative comparison of the decompositions into nonnegative circuit polynomials via empirical experiments and improve on previous conditions for the region of monostationarity.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 3","pages":"666 - 692"},"PeriodicalIF":1.7,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-024-01687-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529956","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
A Robust and higher order numerical technique for a time-fractional equation with nonlocal condition 非局部条件下时间分数方程的鲁棒高阶数值求解方法
IF 1.7 3区 化学
Journal of Mathematical Chemistry Pub Date : 2024-11-07 DOI: 10.1007/s10910-024-01690-w
Komal Taneja, Komal Deswal, Devendra Kumar, J. Vigo-Aguiar
{"title":"A Robust and higher order numerical technique for a time-fractional equation with nonlocal condition","authors":"Komal Taneja,&nbsp;Komal Deswal,&nbsp;Devendra Kumar,&nbsp;J. Vigo-Aguiar","doi":"10.1007/s10910-024-01690-w","DOIUrl":"10.1007/s10910-024-01690-w","url":null,"abstract":"<div><p>This paper investigates a higher-order numerical technique for solving an inhomogeneous time fractional reaction-advection-diffusion equation with a nonlocal condition. The time-fractional operator involved here is the Caputo derivative. We discretize the Caputo derivative by an L1–2 formula, while the compact finite difference scheme approximates the spatial derivatives. The numerical approach is based on Taylor’s expansion combined with modified Gauss elimination. A thorough study demonstrates that the suggested approach is unconditionally stable. Tabular results show that the proposed scheme has fourth-order accuracy in space and <span>((3-beta ))</span>-th-order accuracy in time. The numerical results of two test problems demonstrate the effectiveness and reliability of the theoretical estimates.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 2","pages":"626 - 649"},"PeriodicalIF":1.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143373193","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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