Accurate molecular polarizabilities with coupled-cluster theory and machine learning

The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion, plays a key role in determining the spectroscopic signatures of molecules, and is an essential ingredient in polarizable force fields and other empirical models for collective interactions. Compared to other ground-state properties, an accurate and reliable prediction of the molecular polarizability is considerably more difficult as this response quantity is quite sensitive to the description of the underlying molecular electronic structure. In this work, we present state-of-the-art quantum mechanical calculations of the static dipole polarizability tensors of 7,211 small organic molecules computed using linear-response coupled-cluster singles and doubles theory (LR-CCSD). Using a symmetry-adapted machine-learning based approach, we demonstrate that it is possible to predict the molecular polarizability with LR-CCSD accuracy at a negligible computational cost. The employed model is quite robust and transferable, yielding molecular polarizabilities for a diverse set of 52 larger molecules (which includes challenging conjugated systems, carbohydrates, small drugs, amino acids, nucleobases, and hydrocarbon isomers) at an accuracy that exceeds that of hybrid density functional theory (DFT). The atom-centered decomposition implicit in our machine-learning approach offers some insight into the shortcomings of DFT in the prediction of this fundamental quantity of interest

Characteristic-based formulation of boundary conditions for preconditioned or non-preconditioned flow equations

A numerical implementation of characteristic boundary conditions for Euler and Navier-Stokes equations is presented. The method combines the specified boundary conditions and the outgoing characteristic variables according to the wave propagation directions. In the general case, the proposed boundary conditions update the primitive variables by solving a small system of linear equations (4×4 in 2D, 5×5 in 3D) at each boundary point/cell. The method can be used for both preconditioned and non-preconditioned equations. For a perfect gas without preconditioning, a closed analytical solution is provided. Two possible methods of extrapolating the outgoing characteristic variables are discussed. Finally, the numerical approach is validated for the 2D internal flow in a channel with a bump

A fault/failure detection algorithm based on a grid of virtual sensors for engine health monitoring

A network of virtual sensors from a set of N real sensor is derived by using a model reduction approach. Starting from the output of a real sensor, analytical correlations are derived an used for linking the corresponding set of virtual sensors. By applying this procedure to all real sensors, a matrix of sensors is derived. The system can monitor its health by comparing the sensor outputs and diagnose if a failure is occurring. The application to a sensor system for a jet engine configuration is illustrated

Antiferromagnetism in the Exact Ground State of the Half Filled Hubbard Model on the Complete-Bipartite Graph

As a prototype model of antiferromagnetism, we propose a repulsive Hubbard Hamiltonian defined on a graph \L={\cal A}\cup{\cal B} with ${\cal A}\cap {\cal B}=\emptyset$ and bonds connecting any element of ${\cal A}$ with all the elements of ${\cal B}$. Since all the hopping matrix elements associated with each bond are equal, the model is invariant under an arbitrary permutation of the ${\cal A}$-sites and/or of the ${\cal B}$-sites. This is the Hubbard model defined on the so called $(N_{A},N_{B})$-complete-bipartite graph, $N_{A}$ ($N_{B}$) being the number of elements in ${\cal A}$ (${\cal B}$). In this paper we analytically find the {\it exact} ground state for $N_{A}=N_{B}=N$ at half filling for any $N$; the repulsion has a maximum at a critical $N$-dependent value of the on-site Hubbard $U$. The wave function and the energy of the unique, singlet ground state assume a particularly elegant form for N \ra \inf. We also calculate the spin-spin correlation function and show that the ground state exhibits an antiferromagnetic order for any non-zero $U$ even in the thermodynamic limit. We are aware of no previous explicit analytic example of an antiferromagnetic ground state in a Hubbard-like model of itinerant electrons. The kinetic term induces non-trivial correlations among the particles and an antiparallel spin configuration in the two sublattices comes to be energetically favoured at zero Temperature. On the other hand, if the thermodynamic limit is taken and then zero Temperature is approached, a paramagnetic behavior results. The thermodynamic limit does not commute with the zero-Temperature limit, and this fact can be made explicit by the analytic solutions.Comment: 19 pages, 5 figures .ep

Spectroscopy and thermal modelling of the first interstellar object 1I/2017 U1 ‘Oumuamua

During the formation and evolution of the Solar System, significant numbers of cometary and asteroidal bodies were ejected into interstellar space. It is reasonable to expect that the same happened for planetary systems other than our own. Detection of such interstellar objects would allow us to probe the planetesimal formation processes around other stars, possibly together with the effects of long-term exposure to the interstellar medium. 1I/2017 U1 ‘Oumuamua is the first known interstellar object, discovered by the Pan-STARRS1 telescope in October 2017. The discovery epoch photometry implies a highly elongated body with radii of ~ 200 × 20 m when a comet-like geometric albedo of 0.04 is assumed. The observable interstellar object population is expected to be dominated by comet-like bodies in agreement with our spectra, yet the reported inactivity of 'Oumuamua implies a lack of surface ice. Here, we report spectroscopic characterization of ‘Oumuamua, finding it to be variable with time but similar to organically rich surfaces found in the outer Solar System. We show that this is consistent with predictions of an insulating mantle produced by long-term cosmic ray exposure. An internal icy composition cannot therefore be ruled out by the lack of activity, even though ‘Oumuamua passed within 0.25 au of the Sun

History and recent advancements of electric propulsion and integrated electrical power systems for commercial & naval vessels

Due to developments in power electronics, electric machines, energy storage and control, electric propulsion and integrated electrical power systems have become major trends for commercial and naval vessels. This is mainly due to the fact that the use of electric propulsion and integrated power systems can improve efficiency and fuel consumption while reducing noise and vibration when compared to conventional systems. Such advantages are extremely attractive to vessel owners due to increasingly stringent emission requirements, especially in environmental control areas, from the international maritime organization. This paper aims to summarize the recent advancement of marine power systems including propulsion systems, electrical distribution systems and novel loads