Modular arithmetic before C.F. Gauss: Systematizations and discussions on remainder problems in 18th-century Germany

Remainder problems have a long tradition and were widely disseminated in books on calculation, algebra, and recreational mathematics from the 13th century until the 18th century. Many singular solution methods for particular cases were known, but Bachet de Méziriac was the first to see how these methods connected with the Euclidean algorithm and with Diophantine analysis (1624). His general solution method contributed to the theory of equations in France, but went largely unnoticed elsewhere. Later Euler independently rediscovered similar methods, while von Clausberg generalized and systematized methods that used the greatest common divisor procedure. These were followed by Euler's and Lagrange's continued fraction solution methods and Hindenburg's combinatorial solution. Shortly afterwards, Gauss, in the Disquisitiones Arithmeticae, proposed a new formalism based on his method of congruences and created the modular arithmetic framework in which these problems are posed today.     

Computing ODE symmetries as abnormal variational symmetries

We give a new computational method to obtain symmetries of ordinary differential equations. The proposed approach appears as an extension of a recent algorithm to compute variational symmetries of optimal control problems [P.D.F. Gouveia, D.F.M. Torres, Automatic computation of conservation laws in the calculus of variations and optimal control, Comput. Methods Appl. Math. 5 (4) (2005) 387-409], and is based on the resolution of a first order linear PDE that arises as a necessary and sufficient condition of invariance for abnormal optimal control problems. A computer algebra procedure is developed, which permits one to obtain ODE symmetries by the proposed method. Examples are given, and results compared with those obtained by previous available methods.     

Arithmetic of the Ramanujan-Göllnitz-Gordon continued fraction

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We extend the results of Chan and Huang [H.H. Chan, S.-S. Huang, On the Ramanujan-Göllnitz-Gordon continued fraction, Ramanujan J. 1 (1997) 75-90] and Vasuki, Srivatsa Kumar [K.R. Vasuki, B.R. Srivatsa Kumar, Certain identities for Ramanujan-Göllnitz-Gordon continued fraction, J. Comput. Appl. Math. 187 (2006) 87-95] to all odd primes p on the modular equations of the Ramanujan-Göllnitz-Gordon continued fraction v(τ) by computing the affine models of modular curves X(Γ) with Γ=Γ₁(8)∩Γ₀(16p). We then deduce the Kronecker congruence relations for these modular equations. Further, by showing that v(τ) is a modular unit over Z we give a new proof of the fact that the singular values of v(τ) are units at all imaginary quadratic arguments and obtain that they generate ray class fields modulo 8 over imaginary quadratic fields.

Video

For a video summary of this paper, please visit http://www.youtube.com/watch?v=FWdmYvdf5Jg.     

Density functional theory study of 13C NMR chemical shift of chlorinated compounds

The use of the standard density functional theory (DFT) leads to an overestimation of the paramagnetic contribution and underestimation of the shielding constants, especially for chlorinated carbon nuclei. For that reason, the predictions of chlorinated compounds often yield too high chemical shift values. In this study, the WC04 functional is shown to be capable of reducing the overestimation of the chemical shift of Cl‐bonded carbons in standard DFT functionals and to show a good performance in the prediction of ¹³C NMR chemical shifts of chlorinated organic compounds. The capability is attributed to the minimization of the contributions that intensively increase the chemical shift in the WC04. Extensive computations and analyses were performed to search for the optimal procedure for WC04. The B3LYP and mPW1PW91 standard functionals were also used to evaluate the performance. Through detailed comparisons between the basis set effects and the solvent effects on the results, the gas‐phase GIAO/WC04/6‐311+G(2d,p)//B3LYP/6‐31+G(d,p) was found to be specifically suitable for the prediction of ¹³C NMR chemical shifts of chlorides in both chlorinated and non‐chlorinated carbons. Further tests with eight molecules in the probe set sufficiently confirmed that WC04 was undoubtedly effective for accurately predicting ¹³C NMR chemical shifts of chlorinated organic compounds. Copyright © 2012 John Wiley & Sons, Ltd.     

Investigation of cavitation noise using Eulerian-Lagrangian multiscale modeling

We have employed the large eddy simulation (LES) approach to investigate the cavitation noise characteristics of an unsteady cavitating flow around a NACA66 (National Advisory Committee for Aeronautics) hydrofoil by employing an Eulerian-Lagrangian based multiscale cavitation model. A volume of fluid (VOF) method simulates the large cavity, whereas a Lagrangian discrete bubble model (DBM) tracks the small bubbles. Meanwhile, noise is determined using the Ffowcs Williams-Hawkings equation (FW-H). Eulerian-Lagrangian analysis has shown that, in comparison to VOF, it is more effective in revealing microscopic characteristics of unsteady cavitating flows, including microscale bubbles, that are unresolvable around the cloud cavity, and their impact on the flow field. It is also evident that its evolution of cavitation features on the hydrofoil is more consistent with the experimental observations. The frequency of the maximum sound pressure level corresponds to the frequency of the main cavity shedding for the noise characteristics. Using the Eulerian-Lagrangian method to predict the noise signal, results show that the cavitation noise, generated by discrete bubbles due to their collapse, is mainly composed of high-frequency signals. In addition, the frequency of cavitation noise induced by discrete microbubbles is around 10 kHz. A typical characteristic of cavitation noise, including two intense pulses during the collapsing of the cloud cavity, is described, as well as the mechanisms that underlie these phenomena. The findings of this work provide for a fundamental understanding of cavitation and serve as a valuable reference for the design and intensification of hydrodynamic cavitation reactors.