DLPNO‐CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

In this work, we present scaled variants of the DLPNO‐CCSD(T) method, dubbed as (LS)DLPNO‐CCSD(T) and (NS)DLPNO‐CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO‐CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO‐CCSD(T) accuracy levels. The scaled DLPNO‐CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is preserved irrespective of the nature and strength of the supramolecular interaction. The (LS)DLPNO‐CCSD(T) and (NS)DLPNO‐CCSD(T) protocols have been used to study in depth the role of the CH–π versus π–π interactions in the supramolecular complex formed by the electron‐donor truxene‐tetrathiafulvalene (truxTTF) and the electron‐acceptor hemifullerene (C₃₀H₁₂). (NS)DLPNO‐CCSD(T)/CBS calculations clearly reveal the higher stability of staggered (dominated by CH–π interactions) versus bowl‐in‐bowl (dominated by π–π interactions) arrangements in the truxTTF•C₃₀H₁₂ heterodimer. Hemifullerene and similar carbon‐based buckybowls are therefore expected to self‐assemble with donor compounds in a richer way other than the typical concave–convex π–π arrangement found in fullerene‐based aggregates. © 2017 Wiley Periodicals, Inc.     

Unidimensional SPH simulations of reactive shock tubes in an astrophysical perspective

Smoothed Particle Hydrodynamics (SPH) is a Lagrangian method widely used for the modelling of a large variety of astrophysical fluid flows in more than one dimension. Simulations of thermonuclear explosions in stars require, besides the hydrodynamic equations, a realistic equation of state, an energy source term, and a set of nuclear kinetic equations to follow the composition changes of the gas during the explosion. The implementation of a realistic stellar equation of state, and the coupling of hydrodynamics and nuclear burning are investigated in the framework of the simple shock tube geometry. We present and discuss the results of a series of SPH simulations of a detonation in the presence of (1) a single exothermic nuclear reaction, and (2) a restricted network of nuclear reactions. Our results are compared to those of identical simulations performed by other authors using a different hydrodynamic method.     

Post-buckling of a hinged-fixed beam under uniformly distributed follower forces

Based on geometrically non-linear theory for extensible elastic beams, governing equations of statically post-buckling of a beam with one end hinged and the other fixed, subjected to a uniformly distributed, tangentially compressing follower forces are established. They consist of a boundary-value problem of ordinary differential equations with a strong non-linearity, in which seven unknown functions are contained and the arc length of the deformed axis is considered as one of the basic unknown functions. By using shooting method and in conjunction with analytical continuation, the non-linear governing equations are solved numerically and the equilibrium paths as well as the post-buckled configurations of the deformed beam are presented. A comparison between the results of conservative system and that of the non-conservative systems are given. The results show that the features of the equilibrium paths of the beams under follower loads are evidently different from that under conservative ones.     

Resolving Controversies in the Application of the Method of Multiple Scales and the Generalized Method of Averaging

I compare application of the method of multiple scales with reconstitution and the generalized method of averaging for determining higher-order approximations of three single-degree-of-freedom systems and a two-degree-of-freedom system. Three implementations of the method of multiple scales are considered, namely, application of the method to the system equations expressed as second-order equations, as first-order equations, and in complex-variable form. I show that all of these methods produce the same modulation equations.I address the problem of determining higher-order approximate solutions of the Duffing equation in the case of primary resonance. I show that the conclusions of Rahman and Burton that the method of multiple scales, the generalized method of averaging, and Lie series and transforms might lead to incorrect results, in that spurious solutions occur and the obtained frequency–response curves bear little resemblance to the actual response, is the result of their using parameter values for which the neglected terms are the same order as the retained terms. I show also that spurious solutions cannot be avoided, in general, in any consistent expansion and their presence does not constitute a limitation of the methods. In particular, I show that, for the Duffing equation, the second-order frequency–response equation does not possess spurious solutions for the case of hardening nonlinearity, but possesses spurious solutions for the case of softening nonlinearity. For sufficiently small nonlinearity, the spurious solutions are far removed from the actual response. But as the strength of the nonlinearity increases, these solutions move closer to the backbone and eventually distort it. This is not a drawback of the perturbation methods but an indication of an application of the analysis for parameter values outside the range of validity of the expansion.Also, I address the problem of obtaining non-Hamiltonian modulation equations in the application of the method of multiple scales to multi-degree-of-freedom Hamiltonian systems written as second-order equations in time and how this problem can be overcome by attacking the state-space form of the governing equations. Moreover, I show that application of a variation of the method of Rahman and Burton to multi-degree-of-freedom systems leads to results that do not agree with those obtained with the generalized method of averaging.Contributed by Prof. R.A. Ibrahim.     

Spectral methods for compressible reactive flows

High order simulations are necessary in order to capture fine details in resolving supersonic reactive flows. However, high Mach number compressible flows feature sharp gradients and discontinuities, which present a challenge to successful simulations using high order methods. Spectral methods have proven a powerful tool in simulation of incompressible turbulent flows, and recent advances allow the application of spectral methods to compressible reactive flows. We review the recent advances in the theory and application of spectral methods which allow stable computations of discontinuous phenomena, and the recovery of high order information via postprocessing, and present applications of high Mach number reactive flows. To cite this article: D. Gottlieb, S. Gottlieb, C. R. Mecanique 333 (2005).     

Linear Dynamical Identification: An Integral Transform seen as a Complex Wavelet Transform

This paper presents a technique that allows the direct linearidentification of frequency response functions from the computation ofa weighted integral transform. This transform allows toemphasize the influence of the poles and zeros of the frequencyresponse functions its formation is based on the Cauchy--Weierstrass theorem. It isthen shown that this transform is directly linked to a complex wavelettransform. This representation with a wavelet transform provides abetter understanding of the amplification effects of the weightedintegral transform and allows the singularities analysis.     

The mutual variational principle of free wave propagation in periodic structures

By taking infinite periodic beams as examples, the mutual variational principle for analyzing the free wave propagation in periodic structures is established and demonstrated through the use of the propagation constant in the present paper, and the corresponding hierarchical finite element formulation is then derived. Thus, it provides the numerical analysis of that problem with a firm theoretical basis of variational principles, with which one may conveniently illustrate the mathematical and physical mechanisms of the wave propagation in periodic structures and the relationship with the natural vibration. The solution is discussed and examples are given. Supported by Doctorate Training Fund of National Education Commission of China     

Fundamental and subharmonic resonances in a system with a ‘1-1’ internal resonance

The fundamental and subharmonic resonances of a two degree-of-freedom oscillator with cubic stiffness nonlinearities and linear viscous damping are examined using a multiple-seales averaging analysis. The system is in a 1–1 internal resonance, i.e., it has two equal linearized eigenfrequencies, and it possesses nonlinear normal modes. For weak coupling stiffnesses the internal resonance gives rise to a Hamiltonian Pitchfork bifurcation of normal modes which in turn affects the topology of the fundamental and subharmonic resonance curves. It is shown that the number of resonance branches differs before and after the mode bifurcation, and that jump phenomena are possible between forced modes. Some of the steady state solutions were found to be very sensitive to damping: a whole branch of fundamental resonances was eliminated even for small amounts of viscous damping, and subharmonic steady state solutions were shifted by damping to higher frequencies. The analytical results are verified by a numerical integration of the equations of motion, and a discussion of the effects of the mode bifurcation on the dynamics of the system is given.     

The chaotic response of a fluttering panel: The influence of maneuvering

The influence of maneuvering on the chaotic response of a fluttering buckled plate on an aircraft has been studied. The governing equations, derived using Lagrangian mechanics, include geometric non-linearities associated with the occurrence of tensile stresses, as well as coupling between the angular velocity of the maneuver and the elastic degrees of freedom. Numerical simulation for periodic and chaotic responses are conducted in order to analyze the influence of the pull-up maneuver on the dynamic behavior of the panel. Long-time histories phase-plane plots, and power spectra of the responses are presented. As the maneuver (load factor) increases, the system exhibits complicated dynamic behavior including a direct and inverse cascade of subharmonic bifurcations, intermittency, and chaos. Beside these classical routes of transition from a periodic state to chaos, our calculations suggest amplitude modulation as a possible new mode of transition to chaos. Consequently this research contributes to the understanding of the mechanisms through which the transition between periodic and strange attractors occurs in, dissipative mechanical systems. In the case of a prescribed time dependent maneuver, a remarkable transition between the different types of limit cycles is presented.Nomenclature a plate length - a _r u _r /h - D plate bending stiffness - E modulus of elasticity - g acceleration due to gravity - h plate thickness - j₁,j₂,j₃ base vectors of the body frame of reference - K spring constant - M Mach number - n 1 + ₀/g - N ₁ applied in-plane force - p–p aerodynamic pressure - P pa ⁴/Dh - q ₀/2 - Q _r generalized Lagrangian forces - R rotation matrix - R ₄ N, a ²/D - t time - kinetic energy - u plate deflection - u displacement of the structure - u _r modal amplitude - v₀ velocity - x coordinates in the inertial frame of reference - z coordinates in the body frame of reference - Ka/(Ka+Eh) - - elastic energy - 2qa ³/D - a/_mh - Poisson's ratio - material coordinates - air density - _m plate density - - _r prescribed functions - _r sin(r z/a) - angular velocity - a/v₀ - skew-symmetric matrix form of the angular velocity