Article
Mathematics, Interdisciplinary Applications
A. Agathiyan, A. Gowrisankar, Nur Aisyah Abdul Fataf, Jinde Cao
Summary: This paper examines the integral transform of fractal interpolation functions with function scaling factors, including quadratic fractal interpolation function, quadratic hidden variable fractal interpolation function, and ������-fractal functions. By using specific kernel functions, the integral transform of fractal functions such as Laplace transform and Laplace-Carson transform is further explored.
CHAOS SOLITONS & FRACTALS
(2023)
Article
Engineering, Multidisciplinary
C. Z. Shi, H. Zheng, P. H. Wen, Y. C. Hon
Summary: In this paper, the local radial basis function collocation method (LRBFCM) is used to simulate in-plane elastic wave propagation in composite plates. An improved LRBFCM based on the direct method is developed to reduce the influence caused by large aspect ratio, allowing the governing equations to be numerically decoupled using bilinear nodes in different directions. Several numerical examples demonstrate the accuracy and efficiency of the proposed technique in simulating elastic wave propagation with large aspect ratio.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2023)
Article
Mathematics
Muhammad Nadeem, Mouad M. H. Ali
Summary: This paper presents a numerical scheme for solving the nonlinear gas dynamic equation. The authors combine the Laplace-Carson transform with the homotopy perturbation method (HPM) to obtain a series solution of the equation. The results show that this hybrid approach is highly accurate and converges smoothly to the exact solution. Additionally, the authors utilize HPM with He's polynomial to minimize numerical simulations in nonlinear conditions, making the implementation of Laplace-Carson transform easier. They also provide graphical solutions to demonstrate the reliability and convenience of this approach for linear and nonlinear challenges.
JOURNAL OF MATHEMATICS
(2023)
Article
Mathematics, Interdisciplinary Applications
Yi-Ying Feng, Xiao-Jun Yang, Jian-Gen Liu, Zhan-Qing Chen
Summary: The idea of using fractal memristor to simulate the nonlinear self-similarity dopant drift effect is proposed for the first time in this paper. The dynamic behavior of the fractal HP TiO2 memristor model is simulated by changing the integer order of traditional memristor model to ln 2/ln 3. The fractal memristor is shown to be better at describing the non-differentiable dopant drift effect compared to the traditional model.
FRACTALS-COMPLEX GEOMETRY PATTERNS AND SCALING IN NATURE AND SOCIETY
(2021)
Article
Mathematics
Manuel Duarte Ortigueira, Gabriel Bengochea
Summary: This article introduces the duality of Laplace and Fourier transforms associated with integer-order derivatives and generalizes it to fractional derivatives. The results are further extended to other transforms such as Mellin, Z, and discrete-time Fourier transforms. The use of scale and nabla derivatives and some consequences are also described.
Article
Mathematics, Applied
J. A. C. Weideman, Bengt Fornberg
Summary: The role of Laplace transform in scientific computing has mainly been as a semi-numerical tool. This paper focuses on fully numerical methods, particularly the forward transform as the computation of the inverse transform has been extensively studied. The paper discusses existing methods and introduces a new method based on the formulas of Weeks. Numerical examples of different types of equations are provided to demonstrate the applications.
NUMERICAL ALGORITHMS
(2023)
Article
Mathematics, Applied
Zareen A. Khan, Kamal Shah
Summary: This paper replicates some discrete nonlinear fractional inequalities using the fractional sum operator on time scales, providing precise estimates for unknown functions in Gronwall-type inequalities. The resultant inequalities can serve as a complementary tool for numerically testing solutions of discrete partial differential equations, with confirmation likely through assessment procedures and mean value speculation techniques. Examples of the proposed inequalities are presented to showcase the motivation behind the effort.
JOURNAL OF FUNCTION SPACES
(2021)
Article
Mathematics, Applied
Sonali Kaushik, Saddam Hussain, Rajesh Kumar
Summary: The aggregation and breakage equations have many applications in different fields of science, prompting researchers to find accurate methods to solve them. Due to their complexity, exact solutions are only possible for certain parameters. Therefore, numerical and semi-analytical approaches have been explored to obtain solutions for physically relevant kernels. However, numerical methods often make unrealistic assumptions, leading to the development of semi-analytical methods. In this article, the authors introduce novel and accurate semi-analytical techniques for solving the pure aggregation and breakage equations.
MATHEMATICAL METHODS IN THE APPLIED SCIENCES
(2023)
Article
Mathematics
M. Kayid
Summary: This paper presents two characterizations of the weak bivariate failure rate order and applies the results to the weak bivariate failure rate ordering of random pairs. It also explores the characterization of a well-known bivariate aging term by the weaker bivariate decreasing mean residual lifetime property of a random pair of minima.
JOURNAL OF MATHEMATICS
(2022)
Article
Engineering, Multidisciplinary
Mustafa Inc, Zeliha Korpinar, Bandar Almohsen, Yu-Ming Chu
Summary: In this study, the numerical solutions of the fractional-order Tricomi equation in fractal transonic flow media were investigated using the method of local fractional q-homotopy transform (LFq-HATM). The solutions were expressed in rapidly convergent power series, with basics functions easily computable by Mathematica software. Uniqueness and convergence analysis of the model were presented using Banach's fixed point theory (BFPT), and reliability analysis of the numerical method was demonstrated through figures and physical works, indicating the strength and efficiency of the LEq-HATM.
ALEXANDRIA ENGINEERING JOURNAL
(2021)
Article
Physics, Multidisciplinary
Bhawna Pokhriyal, Pranay Goswami, Kranti Kumar
Summary: This study developed a continuum traffic flow model with local fractional derivatives and proposed a local fractional Laplace variational iteration method to solve the model. The research results show that this method is efficient and effective in obtaining the non-differentiable solution to the proposed model.
Article
Multidisciplinary Sciences
Paul Bosch, Hector Jose Carmenate Garcia, Jose Manuel Rodriguez, Jose Maria Sigarreta
Summary: The paper introduces a generalized Laplace transform to handle a general fractional derivative and discusses the properties of this new transform. It includes the corresponding convolution and inverse formula. The definition of convolution for this generalized Laplace transform improves previous results and allows for the solution of fractional differential equations.
Article
Multidisciplinary Sciences
Abdelilah Kamal Sedeeg, Zahra. I. Mahamoud, Rania Saadeh
Summary: The main goal of this research is to propose a new approach called the double Laplace-ARA transform and apply it to several common partial differential equations. The new approach is simpler and requires less calculations.
Article
Engineering, Multidisciplinary
Thabet Abdeljawad, Awais Younus, Manar A. Alqudah, Usama Atta
Summary: The Laplace transformation is an important integral transform widely used in solving various types of differential equations. This study introduces the concept of fuzzy double Laplace transform and fuzzy conformable double Laplace transform (FCDLT). Basic properties of FCDLT are discussed and the solutions of fuzzy partial differential equations are obtained using the double Laplace approach. Numerical examples demonstrate the effectiveness and convenience of the proposed method for solving partial differential equations.
CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Kamran, Muhammad Asif, Kamal Shah, Bahaaeldin Abdalla, Thabet Abdeljawad
Summary: This article aims to solve the Bagley-Torvik equation involving the Atangana-Baleanu derivative using the Laplace transform method. The Laplace transform is an effective tool for solving differential equations, but sometimes leads to solutions in the Laplace domain that cannot be inverted back to the time domain analytically. Therefore, numerical methods are used to convert the solution from the Laplace domain to the time domain. Four numerical inverse Laplace transform methods are utilized, and their accuracy and efficiency are validated through four test problems. The computational results are presented using tables and figures, and compared with other methods in the literature to demonstrate the superiority of the proposed methods.
RESULTS IN PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Adrian Leandro Lewandowski, Sergio Tosoni, Leonard Gura, Zechao Yang, Alexander Fuhrich, Mauricio J. Prieto, Thomas Schmidt, Denis Usvyat, Wolf-Dieter Schneider, Markus Heyde, Gianfranco Pacchioni, Hans-Joachim Freund
Summary: The review focuses on the preparation and atomic-scale characterization of the thinnest films of silica and germania, using advanced surface science techniques and density functional theory calculations. Comparisons of monolayer, zigzag phase, and bilayer films on different metal supports provide insights into the network structure of glass forming materials, highlighting the crucial role of metal support in the pathway from crystalline to amorphous ultrathin film growth.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Thomas Schraivogel, Daniel Kats
Summary: The study applies the distinguishable cluster approximation method to calculate thermochemical properties and excited states of closed-shell and open-shell species, showing improved accuracy with the introduction of a fixed-reference technique for targeting selected spin-states in open-shell molecular systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Thomas Mullan, Lorenzo Maschio, Peter Saalfrank, Denis Usvyat
Summary: The quest for chemical accuracy in the field of structure and kinetics of molecules at solid surfaces is examined in this paper, using the example of the barrier for hydrogen diffusion on an alpha-Al2O3 (0001) surface. The barrier is evaluated using density functional theory (DFT) and compared to barriers obtained from other methods. The possible sources of errors are analyzed and corrections to these errors are proposed.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Thomas Schraivogel, Aron J. Cohen, Ali Alavi, Daniel Kats
Summary: In this study, transcorrelated coupled cluster and distinguishable cluster methods are introduced, where the Hamiltonian is transformed using a Jastrow factor in first quantization leading to improved basis set convergence and accuracy. The coupled cluster with singles and doubles equations on the transformed Hamiltonian shows superior performance compared to conventional and explicitly correlated methods. Approaches for approximating three-body integrals are also suggested and evaluated.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Evelin Martine Christlmaier, Daniel Kats, Ali Alavi, Denis Usvyat
Summary: In this study, an embedded fragment approach for high-level quantum chemical calculations on local features in periodic systems is presented. The approach utilizes localized orbitals from a converged periodic Hartree-Fock solution as the basis for post-Hartree-Fock treatment. The embedding field, including the Coulomb and exchange potential from the crystal, is included in the fragment's Hamiltonian. The approach is applied to investigate the performance of FCIQMC with adaptive shift, providing accurate dissociation and total energies even for large active spaces.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Eugenio Vitale, Giovanni Li Manni, Ali Alavi, Daniel Kats
Summary: A tailored approach based on the distinguishable E cluster method and the stochastic FCIQMC solver has been extended to open-shell molecular systems. The method was used to calculate spin gaps of Fe(II) complexes, showing that the tailored distinguishable cluster with singles and doubles gives more accurate results compared to the tailored coupled cluster with singles and doubles.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Oskar Weser, Niklas Liebermann, Daniel Kats, Ali Alavi, Giovanni Li Manni
Summary: In this article, a first-order spin penalty scheme is demonstrated to be efficiently applied to the Slater determinant based FCIQMC algorithm for spin purification. Two applications are presented to validate the scheme's validity and robustness. The strategy can be coupled to other algorithms and provides spin-adaptation and spin-resolved reduced density matrices, making it important for the investigation of spin-dependent properties.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Giovanni Li Manni, Daniel Kats, Niklas Liebermann
Summary: In this study, ground and excited electronic states of Heisenberg cluster models were characterized using the spin adapted Graphical Unitary Group Approach. It was found that an optimal lattice site ordering reflecting the internal symmetries of the model resulted in a unique block-diagonal structure of the Hamiltonian matrix in the spin-adapted basis. This block-diagonal structure allowed for the selective optimization of electronic excited states and the obtaining of more compact many-body wave functions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Thomas Schraivogel, Evelin Martine Christlmaier, Pablo Lopez Rios, Ali Alavi, Daniel Kats
Summary: In this study, we demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian using sophisticated Jastrow factors obtained from variational Monte Carlo and coupled cluster methods. Our results show that the transcorrelated distinguishable cluster method can approach the complete basis limit and near full configuration interaction quality values for over thirty atoms and molecules, even with the cc-pVTZ basis. We also investigate the breaking of the nitrogen molecule with transcorrelated coupled cluster methods to assess performance in different correlation regimes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Thomas Schraivogel, Pablo Lopez Rios, Daniel Kats, Ali Alavi
Summary: We present a theory for a DMRG algorithm that can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians and demonstrate its applications in molecular systems. The method involves including known physics in the Jastrow factor to accelerate the basis set convergence rate. By making minimal changes to the existing TI-DMRG algorithm, we are able to efficiently find the ground and excited states with improved accuracy compared to the original DMRG method.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Evelin Martine Christlmaier, Thomas Schraivogel, Pablo Lopez Rios, Ali Alavi, Daniel Kats
Summary: An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods is presented. The xTC ansatz reduces the nominal scaling of the three-body part of transcorrelation by two orders of magnitude and can be used with almost any quantum chemical correlation method. Results obtained from the HEAT benchmark set show that the xTC method provides near-chemical accuracy.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Werner Dobrautz, Vamshi M. Katukuri, Nikolay A. Bogdanov, Daniel Kats, Giovanni Li Manni, Ali Alavi
Summary: This study uses a novel approach that combines unitary and symmetric groups to investigate the spin-1/2 Heisenberg model and related Fermionic systems. The results show that combining these groups leads to a more compact representation of the ground-state wave function. Additionally, the compression of the wave function allows for the study of larger lattices.
Article
Physics, Multidisciplinary
Ke Liao, Thomas Schraivogel, Hongjun Luo, Daniel Kats, Ali Alavi
Summary: The study proposes a streamlined combination of transcorrelation and coupled cluster theories, which improves efficiency and accuracy significantly, making it applicable to strongly correlated systems and real solids.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Multidisciplinary Sciences
Thomas Merz, Genaro Bierhance, Ernst-Christian Flach, Daniel Kats, Denis Usvyat, Martin Schutz
Summary: The theoretical treatment of molecules in electronically excited states is more complex than in the ground state, requiring multireference methods or time-dependent response methods. These methods can be used to theoretically investigate photoreactions.
PHYSICAL SCIENCES REVIEWS
(2021)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
