Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes

Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials

We have optimized the geometry and calculated interaction energies for over 100 different complexes of CO₂ with various combinations of electron accepting (Lewis acid) and electron donating (Lewis base) molecules. We have used the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)-F12] methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. We observe only modest changes in the geometric parameters of CO₂ upon complexation, which suggests that the geometry of CO₂ adsorbed in a nanoporous material should be similar to that of CO₂ in gas phase. When CO₂ forms a complex with two Lewis acids via the two electron rich terminal oxygen atoms, the interaction energy is less than twice what would be expected for the same complex involving a single Lewis acid. We consider a series of complexes that exhibit simultaneous CO₂-Lewis acid and CO₂-Lewis base intermolecular interactions, with total interaction energies spanning 14.1–105.9 kJ mol⁻¹. For these cooperative complexes, we find that the total interaction energy is greater than the sum of the interaction energies of the constituent complexes. Furthermore, the intermolecular distances of the cooperative complexes are contracted as compared to the constituent complexes. We suggest that metal-organic-framework or similar nanoporous materials could be designed with adsorption sites specifically tailored for CO₂ to allow cooperative intermolecular interactions, facilitating enhanced CO₂ adsorption

Structure of Six-Dimensional Microstate Geometries

We investigate the structure of smooth and horizonless microstate geometries in six dimensions, in the spirit of the five-dimensional analysis of Gibbons and Warner [arXiv:1305.0957]. In six dimensions, which is the natural setting for horizonless geometries with the charges of the D1-D5-P black hole, the natural black objects are strings and there are no Chern-Simons terms for the tensor gauge fields. However, we still find that the same reasoning applies: in absence of horizons, there can be no smooth stationary solutions without non-trivial topology. We use topological arguments to describe the Smarr formula in various examples: the uplift of the five-dimensional minimal supergravity microstates to six dimensions, the two-charge D1-D5 microstates, and the non-extremal JMaRT solution. We also discuss D1-D5-P superstrata and confirm that the Smarr formula gives the same result as for the D1-D5 supertubes which are topologically equivalent.Comment: 29 pages, v2: references added, published versio

Single-spin magnetometry with multi-pulse sensing sequences

We experimentally demonstrate single-spin magnetometry with multi-pulse sensing sequences. The use of multi-pulse sequences can greatly increase the sensing time per measurement shot, resulting in enhanced ac magnetic field sensitivity. We theoretically derive and experimentally verify the optimal number of sensing cycles, for which the effects of decoherence and increased sensing time are balanced. We perform these experiments for oscillating magnetic fields with fixed phase as well as for fields with random phase. Finally, by varying the phase and frequency of the ac magnetic field, we measure the full frequency-filtering characteristics of different multi-pulse schemes and discuss their use in magnetometry applications.Comment: 4 pages, 4 figures. Final versio

Set-up effects of piles in sand tested in the centrifuge

The bearing capacity of piles increases over time. Research has shown that this is caused by an increase in shaft friction combined with a constant or only slightly increasing base capacity. Although there are some ideas on the mechanisms that play a role there is no quantitative model to describe this mechanism. From the literature the shaft friction seems to increase linearly with the logarithm of time. For piles in the field this is proven by load tests performed between 1 until approximately 1000 days after installation. Literature indicates that set-up as a function of time is also present minutes and hours after installation. This allows investigating the set-up mechanisms under controlled conditions in a centrifuge. Therefore two test series have been performed to investigate the set-up for a single pile and a pile group. This paper presents the relevant literature and describes the position of the tests in the on-going research program on piles in The Netherlands. Furthermore, the results will be described and discussed. Time dependency in bearing capacity in sand can be observed in the centrifuge tests, although it is not certain whether some of the increase has not been caused by other mechanisms. It appears that the testing conditions as well as the effects of installation of neighboring piles are of great importance on the time effects

The hydrodynamics of the southern basin of Tauranga Harbour

The circulation of the southern basin of Tauranga Harbour was simulated using a 3-D hydrodynamic model ELCOM. A 9-day field campaign in 1999 provided data on current velocity, temperature and salinity profiles at three stations within the main basin. The tidal wave changed most in amplitude and speed in the constricted entrances to channels, for example the M2 tide attenuated by 10% over 500 m at the main entrance, and only an additional 17% over the 15 km to the top of the southern basin. The modelled temperature was sensitive to wind mixing, particularly in tidal flat regions. Residence times ranged from 3 to 8 days, with higher residence times occurring in sub-estuaries with constricted mouths. The typical annual storm events were predicted to reduce the residence times by 24%–39% depending on season. Model scenarios of storm discharge events in the Wairoa River varying from 41.69 m3/s to 175.9 m3/s show that these events can cause salinity gradients across the harbour of up to 4 PSU

On the engineering portion of a research program - To perform a gyro test of general relativity in a satellite and develop associated control technology

Satellite attitude control using gyro-telescope structure driven by superconducting actuato

Digital sculpture : technical and aesthetic considerations applicable to current input and output modes of additive fabricated sculpture

Published ArticleThis article examines the synergy between aesthetic and technical issues surrounding current input and output modes applicable to digital sculpture built by means of additive fabrication technologies. The scope is limited to select sculptural aspects that either transcend, question or fall short when measured against traditional manufacturing and aesthetic modes. Presented are a range of technical as well as aesthetic aspects that have impacted on this ''new form'' of sculpture delivery. It is indicated that irrespective of current strengths and weaknesses, for the evolving sculptor, an interactive creative partnership between technologies equally positions this ''new form'' of sculpture delivery as a leading role player towards defining a new digital aesthetic

Stratospheric isotopic water profiles from a single submillimeter limb scan by TELIS

Around 490 GHz relatively strong HDO and H<sub>2</sub><sup>18</sup>O emission lines can be found in the submillimeter thermal-emission spectrum of the Earth's atmosphere, along with lines of the principal isotopologue of water vapour. These can be used for remote sensing of the rare/principal isotope ratio in the stratosphere. A sensitivity study has been performed for retrieval simulations of water isotopologues from balloon-borne measurements by the limb sounder TELIS (TErahertz and submillimeter LImb Sounder). The study demonstrates the capability of TELIS to determine, from a single limb scan, the profiles for H<sub>2</sub><sup>18</sup>O and HDO between 20 km and 37 km with a retrieval error of ≈3 and a spatial resolution of 1.5 km, as determined by the width of the averaging kernel. In addition HDO can be retrieved in the range of 10–20 km, albeit with a strongly deteriorated retrieval error. Expected uncertainties in instrumental parameters have only limited impact on the retrieval results