The method of small perturbations is applied to the problem of plane-wave scattering from a soft circular surface with sinusoidal roughness. Rayleigh-theory and extinction-theorem perturbative solutions of arbitrary order are developed, and they are compared to each other as well as to an exact solution. A numerical study yields quantitative information about effects associated with the use of the Rayleigh hypothesis, about the merit of higher-order solutions, and about the reliability of the error criteria that measure a posteriori the conformity of perturbative solutions to the boundary condition. It is shown that the accuracy of perturbative solutions depends not only on the height, but also on the slope, of surface corrugations. Moreover, it is shown that the Rayleigh hypothesis does not affect the accuracy of far-field perturbative calculations. The mean extinction error is proposed as a measure for the error of the extinction-theorem perturbative solution.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1121/1.1591774 | DOI Listing |
Chem Asian J
January 2025
Indian Institute of Science Education and Research Bhopa;, Chemistry, IISER Bhopal, Chemistry, #229,, Academic Building #2, Bhopal bypass road, Bhauri, 462066, Bhopal, INDIA.
Polymerases erroneously incorporate Guanine-Thymine (dG•dT) mismatches in genomic DNA that further evades repair by transient sampling of tautomeric/ionic states compromising fidelity of repairing dG•dT mismatches. In conjunction, significant frequency of ribose (mis)incorporation in duplex DNA permits for misincorporated-mismatch in the genome. Ribose incorporated G(rG) mismatched with T(rG•dT) is the most stable across all misincorporated-mismatch calling into question the conformational consequences of the ribose sugar in addition to the mismatch.
View Article and Find Full Text PDFProg Addit Manuf
July 2024
Empa Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, 8600 Dübendorf, Switzerland.
Fast and accurate representation of heat transfer in laser powder-bed fusion of metals (PBF-LB/M) is essential for thermo-mechanical analyses. As an example, it benefits the detection of thermal hotspots at the design stage. While traditional physics-based numerical approaches such as the finite element (FE) method are applicable to a wide variety of problems, they are computationally too expensive for PBF-LB/M due to the space- and time-discretization requirements.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Instituto de Ciencia Molecular, Universitat de València, 22085 València, Spain.
Determining the energetics of triplet electronic states of nucleobases in the biological macromolecular environment of nucleic acids is essential for an accurate description of the mechanism of photosensitization and the design of drugs for cancer treatment. In this work, we aim at developing a methodological approach to obtain accurate free energies of triplets in DNA beyond the state of the art, able to reproduce the decrease of triplet energies measured experimentally for in DNA (270 kJ/mol) vs in the isolated nucleotide in aqueous solution (310 kJ/mol). For such purposes, we adapt the free energy perturbation method to compute the free energy related to the transformation of a pure singlet state into a pure triplet state via "alchemical" intermediates with mixed singlet-triplet nature.
View Article and Find Full Text PDFEntropy (Basel)
January 2025
Faculty of Civil Engineering, Architecture and Environmental Engineering, Lodz University of Technology, 90-924 Łódź, Poland.
The main aim of this study is to achieve the numerical solution for the Navier-Stokes equations for incompressible, non-turbulent, and subsonic fluid flows with some Gaussian physical uncertainties. The higher-order stochastic finite volume method (SFVM), implemented according to the iterative generalized stochastic perturbation technique and the Monte Carlo scheme, are engaged for this purpose. It is implemented with the aid of the polynomial bases for the pressure-velocity-temperature (PVT) solutions, for which the weighted least squares method (WLSM) algorithm is applicable.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Institute of Materials, China Academy of Engineering Physics, Mianyang, Sichuan 621907, China.
Hubbard-corrected density-functional theory (DFT+) is widely employed to predict the physical properties of correlated materials; however, reliable predictions can be hindered by the presence of metastable solutions in the DFT+ calculations. This issue stems from the orbital physics inherent in DFT+. To address this, we propose a method to circumvent metastable states by applying a random orbital-dependent local perturbation to the localized orbitals.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!