Search results for "Computer Science Applications"

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

2018

Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible and highly solvent-sensitive nucleophilic N|···C=O bond formation in an Me2N–(CH2)3–CH=O molecule. In the first stage of this work, we rigorously compare and test four recent quantum mechanical/molecular mechanical (QM/MM) explicit solvation models, employing a QM description of water molecules in spherical regions around both the oxygen and the nitrogen atom of the solute. The accuracy of the models is benchmarked…

Numerical study of photolithography system: electromagnetic differential method

2004

The R-matrix propagation algorithm is incorporated into the differential method to achieve an extended capability for modelling a photolithography systems. We show throughout this work the ability of the R-matrix algorithm and differential method to analyse gratings of arbitrary depth, profile, and conductivity without encountering numerical instabilities. We calculate the field intensity and the transmitted amplitudes in the 0 and −1 orders below different masks. We study also the influence of the various parameters (incidence, groove spacing, groove depth and index of refraction) on the field intensity maps and the transmittivity power. These results agree with the experimental patent: we…

Editorial: Special Issue on "5G Workshop on Networks, Services and Applications" : topics from the 1st Joint Workshop between Center for TeleInFrastr…

2010

Published version of an article in Wireless Personal Communications, 57(3), 313-316. Also available from the publisher at http://dx.doi.org/10.1007/s11277-010-0068-7 The first joint workshop between Center for TeleInFrastruktur (CTIF), Denmark and Center for Wireless Innovation (CWI), Norway, was held in Aalborg, Denmark on October 8, 2009, focusing on yet undefined term, "5G mobile networks". This Special Issue features eleven selected papers based on networks, services and applications aspects of 5G.

XIPE: the x-ray imaging polarimetry explorer

2016

XIPE, the X-ray Imaging Polarimetry Explorer, is a mission dedicated to X-ray Astronomy. At the time of writing XIPE is in a competitive phase A as fourth medium size mission of ESA (M4). It promises to reopen the polarimetry window in high energy Astrophysics after more than 4 decades thanks to a detector that efficiently exploits the photoelectric effect and to X-ray optics with large effective area. XIPE uniqueness is time-spectrally-spatially- resolved X-ray polarimetry as a breakthrough in high energy astrophysics and fundamental physics. Indeed the payload consists of three Gas Pixel Detectors at the focus of three X-ray optics with a total effective area larger than one XMM mirror bu…

ATHENA WFI optical blocking filters development status toward the end of the instrument phase-A

2018

Copyright 2018 Society of Photo-Optical Instrumentation Engineers (SPIE). One print or electronic copy may be made for personal use only. Systematic reproduction and distribution, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper are prohibited. The Wide Field Imager (WFI) is one of the two instruments of the ATHENA astrophysics space mission approved by ESA as the second large mission in the Cosmic Vision 2015-2025 Science Programme. The WFI, based on a large array of depleted field effect transistors (DEPFET), will provide imaging in the 0.2-15 keV band over a 40'x40' field of view, simultaneously with spectrally an…

ATHENA X-IFU thermal filters development status toward the end of the instrument phase-A

2018

Copyright 2018 Society of Photo-Optical Instrumentation Engineers (SPIE). One print or electronic copy may be made for personal use only. Systematic reproduction and distribution, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper are prohibited. The X-ray Integral Field Unit (X-IFU) is one of the two instruments of the Athena astrophysics space mission approved by ESA in the Cosmic Vision 2015-2025 Science Programme. The X-IFU consists of a large array of transition edge sensor micro-calorimeters that will operate at 100 mK inside a sophisticated cryostat. A set of thin filters, highly transparent to X-rays, will be m…

The LOFT mission concept: a status update

2016

The Large Observatory For x-ray Timing (LOFT) is a mission concept which was proposed to ESA as M3 and M4 candidate in the framework of the Cosmic Vision 2015-2025 program. Thanks to the unprecedented combination of effective area and spectral resolution of its main instrument and the uniquely large field of view of its wide field monitor, LOFT will be able to study the behaviour of matter in extreme conditions such as the strong gravitational field in the innermost regions close to black holes and neutron stars and the supra-nuclear densities in the interiors of neutron stars. The science payload is based on a Large Area Detector (LAD, >8m2 effective area, 2-30 keV, 240 eV spectral resolut…

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1997

Methods to Compute Pressure and Wall Tension in Fluids containing Hard Particles

2011

Colloidal systems are often modelled as fluids of hard particles (possibly with an additional soft attraction, e.g. caused by polymers also contained in the suspension). in simulations of such systems, the virial theorem cannot be straightforwardly applied to obtain the components of the pressure tensor. In systems confined by walls, it is hence also not straightforward to extract the excess energy due to the wall (the "wall tension") from the pressure tensor anisotropy. A comparative evaluation of several methods to circumvent this problem is presented, using as examples fluids of hard spheres and the Asakura-Oosawa model of colloid-polymer mixtures with a size ratio $q=0.15$ (for which th…

Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titaniu…

2017

We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac–Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it viable to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non-rate-determining steps of the calculations. We apply the newly developed method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the in…