Journal of Mathematical Chemistry最新文献

{"title":"Efficient computational method for singularly perturbed Burger-Huxley equations","authors":"Masho Jima Kabeto, T. A. Bullo, H. Debela, Gemadi Roba Kusi, Sisay Dibaba Robi","doi":"10.1007/s10910-024-01627-3","DOIUrl":"https://doi.org/10.1007/s10910-024-01627-3","url":null,"abstract":"","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141362494","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}

{"title":"An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices","authors":"Ji-Teng Jia, Fu-Rong Wang, Rong Xie, Yi-Fan Wang","doi":"10.1007/s10910-024-01631-7","DOIUrl":"https://doi.org/10.1007/s10910-024-01631-7","url":null,"abstract":"","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141369602","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}

{"title":"The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems","authors":"Rong Xu, Bin Sun, Chia-Liang Lin, T. E. Simos","doi":"10.1007/s10910-024-01623-7","DOIUrl":"https://doi.org/10.1007/s10910-024-01623-7","url":null,"abstract":"","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141371847","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}

{"title":"Chemical dynamics in a radioactive platinum -cerium oxide-water mixture within a vibrating Riga channel subject to sudden pressure gradient onset","authors":"Sanatan Das, Poly Karmakar, Tilak Kumar Pal, Soumitra Sarkar, Asgar Ali, Rabindra Nath Jana","doi":"10.1007/s10910-024-01625-5","DOIUrl":"https://doi.org/10.1007/s10910-024-01625-5","url":null,"abstract":"<p>In the realm of renewable energy, platinum (Pt) nanoparticles are crucial components in fuel cells. They particularly excel in hydrogen fuel cells, where their role as catalysts significantly boosts the efficiency of electrochemical reactions. Cerium oxide nanoparticles are highly prized in engineering and industry for their exceptional catalytic abilities. They are particularly notable for their role in reducing vehicle emissions and facilitating the oxidation of carbon monoxide and hydrocarbons. Their oxygen storage capacity, crucial in regulating oxygen levels during catalytic reactions, is vital in automotive exhaust systems. Such an appealing area has led us to explore the dynamic behaviours of a specialized hybrid nanofluid- a mixture of radioactive platinum, cerium oxide, and water within a vertically extended vibrating Riga channel. This model is set under the cumulative consequences of sudden pressure gradient onset, electromagnetic forces, electromagnetic radiation, and chemical reactions. This physical model consists of a static right wall and a left wall that undergoes transverse vibrations. This flow scenario is mathematically described using time-dependent partial differential equations. A closed-form solution for the flow-regulating equations is obtained by harnessing the Laplace transform (LT) method. The study meticulously details the ascendancy of various critical parameters on the functions and quantities of the model, particularly for hybrid nanofluid (HNF) and nanofluid (NF), using graphical and tabular representations. Our findings manifest an expansion in the modified Hartmann number notably boosts the fluid velocity across the Riga channel. The fluid temperature in HNF is consistently lower in HNF compared to NF. The species concentration levels in HNF and NF lower with rising Schmidt numbers and chemical reaction parameters. A widened width of magnets and electrodes results in lowered shear stresses at the Riga wall in both HNF and NF. Furthermore, the rate of heat transfer (RHT) at the vibrating wall for HNF consistently shows higher values than for NF. These novel insights have far-reaching implications in various industrial and engineering applications, including the development of catalytic converters, the optimization of hydrogen fuel cells, the efficient oxidation of carbon monoxide and hydrocarbons, and advancements in materials processing techniques.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141259001","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}

{"title":"A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol","authors":"Moein Adel, Peyman Keyhanvar, Masoumeh Zahmatkeshan, Zahed Tavangari, Neda Keyhanvar","doi":"10.1007/s10910-024-01635-3","DOIUrl":"https://doi.org/10.1007/s10910-024-01635-3","url":null,"abstract":"<p>Piezoelectric nanostructures have attracted significant attention owing to their capacity for converting mechanical energy into electrical energy, enabling applications in biomedical fields, actuators, and energy harvesting devices. Boron nitride nanotubes (BNNTs) exhibit unique properties that make them attractive candidates for piezoelectric applications. However, the influence of BNNT chiralities on their piezoelectric behavior has not been thoroughly explored. In this study, we investigated the piezoelectric effect of zigzag and armchair chiralities of BNNT structures, aiming to elucidate the relationship between chirality and piezoelectric response by discovering a novel protocol for simulating the electrical behavior of BNNTs at the nanoscale level. We employed a computational method to examine the piezoelectric potential of BNNT structures. First, we established an equivalent-sized three-dimensional (3D) model of zigzag and armchair BNNT structures using nanotube modeler software. The obtained models were then subjected to mesh analysis to generate finite element method simulations. The simulations were finally performed to analyze the electrical response of the BNNT structures under external mechanical forces. We observed that the electrical responses of zigzag BNNT were 1.6 times greater than armchair one. In conclusion, our study sheds light on the piezoelectric potential of zigzag and armchair chiralities of BNNT structures. Furthermore, our findings contribute to the understanding of the electrical properties of BNNTs and their potential for various medical and industrial applications. The knowledge gained from this study provides a foundation for further research and development in the field of piezoelectric nanostructures, paving the way for innovative advancements in nanotechnology.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141259980","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}

{"title":"Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model","authors":"A. K. Dutt","doi":"10.1007/s10910-024-01574-z","DOIUrl":"https://doi.org/10.1007/s10910-024-01574-z","url":null,"abstract":"<p>For Brusselator diffusion–reaction model involving complex forming reaction with the activator species, an amplitude equation has been derived in the framework of a weakly nonlinear theory. Complexing reaction with the activator species strongly influences the time-dependent amplitudes such as in Hopf-wave bifurcations, whereas time-independent amplitudes such as in Turing—bifurcations, are independent of complexing reaction with the activator species. Complexing reaction arrests the arrival of Hopf—bifurcations and the domain of excitable non-oscillations such created may be used effectively for Turing-structure generation by inducing inhomogeneous perturbations of nonzero wavenumber mode. Any major complexing interaction with the activator species in a biological oscillatory network is bound to alter the domains of Hopf/Turing bifurcations affecting the course of physiological self-organization processes.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141198121","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}

{"title":"A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics","authors":"Apurba K Bhattacharjee","doi":"10.1007/s10910-024-01626-4","DOIUrl":"https://doi.org/10.1007/s10910-024-01626-4","url":null,"abstract":"<p>SARS CoV-2 virus (COVID-19) emerged as a highly infectious human pathogen in late 2019. Started in China but rapidly started spreading all over the world and soon became a pandemic. More than seven million deaths have been reported so far that devasted millions of families worldwide. Several drugs, such as hydroxychloroquine, chloroquine, remdesivir, favipiravir and arbidol have undergone some clinical studies since early 2020, but their safety concerns remained a serious issue. However, within an year from late 2019, several successful vaccines were invented to prevent people from the infection. Almost at the same time, two drugs were discovered. These are PAXLOVID™ (nirmatrelvir, ritonavir) from Pfizer and molnupiravir from Merck which were soon approved by the US-FDA, for emergency use in the treatment of COVID-19. But several challenges were soon reported in treatments with these drugs, particularly for those who are immunocompromised or have vaccine immunity and suffering for a long time from the infection (known as long-COVID). Complex issues for treatments of long-COVID patients continue to remain unresolved. Thus, discovery of new drugs to assist treatment for emerging COVID-19 problems is urgently needed. But it is important to note that discovery of new COVID-19 therapeutics, particularly small molecules is not a simple task. However, there are several excellent reviews on attempts for COVID-19 drug discovery including a handful of articles on theoretical approaches towards the goal. This review summarizes the theoretical attempts for discovery of COVID-19 drugs, their challenges and future opportunities along with efforts from the author’s lab.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141171319","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}

{"title":"A new type of energy-preserving integrators for quasi-bi-Hamiltonian systems","authors":"Kai Liu, Ting Fu, Wei Shi, Xuhuan Zhou","doi":"10.1007/s10910-024-01624-6","DOIUrl":"https://doi.org/10.1007/s10910-024-01624-6","url":null,"abstract":"","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140972943","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}

{"title":"Positive steady states of a class of power law systems with independent decompositions","authors":"Al Jay Lan J. Alamin, Bryan S. Hernandez","doi":"10.1007/s10910-024-01622-8","DOIUrl":"https://doi.org/10.1007/s10910-024-01622-8","url":null,"abstract":"<p>Power law systems have been studied extensively due to their wide-ranging applications, particularly in chemistry. In this work, we focus on power law systems that can be decomposed into stoichiometrically independent subsystems. We show that for such systems where the ranks of the augmented matrices containing the kinetic order vectors of the underlying subnetworks sum up to the rank of the augmented matrix containing the kinetic order vectors of the entire network, then the existence of the positive steady states of each stoichiometrically independent subsystem is a necessary and sufficient condition for the existence of the positive steady states of the given power law system. We demonstrate the result through illustrative examples. One of which is a network of a carbon cycle model that satisfies the assumptions, while the other network fails to meet the assumptions. Finally, using the aforementioned result, we present a systematic method for deriving positive steady state parametrizations for the mentioned subclass of power law systems, which is a generalization of our recent method for mass action systems.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141061281","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}

{"title":"A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry","authors":"Marina A. Medvedeva, T. E. Simos","doi":"10.1007/s10910-024-01615-7","DOIUrl":"https://doi.org/10.1007/s10910-024-01615-7","url":null,"abstract":"<p>The phase-lag and all of its derivatives (first, second, third, fourth, fifth, and sixth) might be eliminated using a phase-fitting technique. The new approach, which is referred to as the <i>economical method</i>, targets maximizing algebraic order (<i>AOR</i>) and reducing function evaluations (<i>FEvs</i>). The one-of-a-kind approach is demonstrated by Equation <i>PF</i>6<i>DPFN</i>142<i>SPS</i>.The proposed method is infinitely periodic i.e. <i>P-Stable</i>. To many periodic and/or oscillatory problems, the suggested strategy can be applied. Using this innovative method, the difficult issue of Schrödinger-type coupled differential equations was tackled in quantum chemistry. Every step of the new approach only requires 5<i>FEvs</i> to execute, making it a <i>economic algorithm</i>. By accomplishing a <i>AOR</i> of 14, this allows us to greatly enhance our current situation.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140933484","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}