Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas separations and carbon capture, recent efforts have been directed toward the development of multiscale and performance-based screening workflows where we can go from the atomistic structure of an adsorbent to its equilibrium and transport properties at different scales, and eventually to its separation performance at the process level. The objective of this work is to review the current status of this new approach, discuss its potential and impact on the field of materials screening, and highlight the challenges that limit its application. We compile and introduce all the elements required for the development, implementation, and operation of multiscale workflows, hence providing a useful practical guide and a comprehensive source of reference to the scientific communities who work in this area. Our review includes information about available materials databases, state-of-the-art molecular simulation and process modeling tools, and a complete catalogue of data and parameters that are required at each stage of the multiscale screening. We thoroughly discuss the challenges associated with data availability, consistency of the models, and reproducibility of the data and, finally, propose new directions for the future of the field.

We report the results of the first search for gravitational waves from compact binary coalescence using data from the Laser Interferometer Gravitational-Wave Observatory and Virgo detectors. Five months of data were collected during the Laser Interferometer Gravitational-Wave Observatory’s S5 and Virgo’s VSR1 science runs. The search focused on signals from binary mergers with a total mass between 2 and $35M_{\odot }$. No gravitational waves are identified. The cumulative 90%-confidence upper limits on the rate of compact binary coalescence are calculated for nonspinning binary neutron stars, black hole-neutron star systems, and binary black holes to be $8.7\times {10}^{-3}{\mathrm{yr}}^{-1}{\mathrm{L}}_{10}^{-1}$, $2.2\times {10}^{-3}{\mathrm{yr}}^{-1}{\mathrm{L}}_{10}^{-1}$, and $4.4\times {10}^{-4}{\mathrm{yr}}^{-1}{\mathrm{L}}_{10}^{-1}$, respectively, where ${\mathrm{L}}_{10}$ is ${10}^{10}$ times the blue solar luminosity. These upper limits are compared with astrophysical expectations.