Conceptual models of smectite hydration include planar (flat) clay layers that undergo stepwise expansion as successive monolayers of water molecules fill the interlayer regions. However, X-ray diffraction (XRD) studies indicate the presence of interstratified hydration states, suggesting non-uniform interlayer hydration in smectites. Additionally, recent theoretical studies have shown that clay layers can adopt bent configurations over nanometer-scale lateral dimensions with minimal effect on mechanical properties. Therefore, in this study we used molecular simulations to evaluate structural properties and water adsorption isotherms for montmorillonite models composed of bent clay layers in mixed hydration states. Results are compared with models consisting of planar clay layers with interstratified hydration states (e.g. 1W–2W). The small degree of bending in these models (up to 1.5 Å of vertical displacement over a 1.3 nm lateral dimension) had little or no effect on bond lengths and angle distributions within the clay layers. Except for models that included dry states, porosities and simulated water adsorption isotherms were nearly identical for bent or flat clay layers with the same averaged layer spacing. Similar agreement was seen with Na- and Ca-exchanged clays. While the small bent models did not retain their configurations during unconstrained molecular dynamics simulation with flexible clay layers, we show that bent structures are stable at much larger length scales by simulating a 41.6×7.1 nm2 system that included dehydrated and hydrated regions in the same interlayer.

Using tools from computable analysis, we develop a notion of effectiveness for general dynamical systems as those group actions on arbitrary spaces that contain a computable representative in their topological conjugacy class. Most natural systems one can think of are effective in this sense, including some group rotations, affine actions on the torus and finitely presented algebraic actions. We show that for finitely generated and recursively presented groups, every effective dynamical system is the topological factor of a computable action on an effectively closed subset of the Cantor space. We then apply this result to extend the simulation results available in the literature beyond zero-dimensional spaces. In particular, we show that for a large class of groups, many of these natural actions are topological factors of subshifts of finite type.

This article examines two major recent CCTV documentaries on the Third Front and its afterlives. The Big Third Front (2017) and Vicissitudes of the Third Front (2016) construct strong narratives about the Third Front during the Mao era, depicting it as a heroic struggle against nature which was forced upon China by foreign enemies. However, both documentaries encounter difficulties in adhering to the usual presentation of the Deng era as a resoundingly successful transformation. Vicissitudes ambivalently characterizes the Deng era as one of relative decline in contrast to the glorious early years of the Third Front and the flourishing present. The Big Third Front, meanwhile, conflates historical footage of the 1950s–1990s in a way that undermines the usual official division of PRC history into Mao and reform eras. This paper concludes by suggesting that academic focus on the Third Front can serve as a methodological tool for complicating the periodization of PRC history.

Open rotors can play a critical role towards transitioning to a more sustainable aviation by providing a fuel-efficient alternative. This paper considers the sensitivity of an open-rotor engine to variations of three operational parameters during take-off, focusing on both aerodynamics and aeroacoustics. Via a sensitivity analysis, insights to the complex interactions of aerodynamics and aeroacoustics can be gained. For both the aerodynamics and aeroacoustics of the engine, numerical methods have been implemented. Namely, the flowfield has been solved using unsteady Reynolds Averaged Navier Stokes and the acoustic footprint of the engine has been quantified through the Ffowcs Williams-Hawking equations. The analysis has concluded that the aerodynamic performance of the open rotor can decisively be impacted by small variations of the operational parameters. Specifically, blade loading increased by 9.8% for a 5% decrease in inlet total temperature with the uncertainty being amplified through the engine. In comparison, the aeroacoustic footprint of the engine had more moderate variations, with the overall sound pressure level increasing by up to 2.4dB for a microphone lying on the engine axis and aft of the inlet. The results signify that there is considerable sensitivity in the model and shall be systematically examined during the design or optimisation process.

Conducting clinical trials is often complex and involves many individuals from a variety of services, each with a specific role in ensuring its successful implementation. Although an experienced clinical trialist may anticipate many of the challenges, others may be unexpected and detrimental to the successful completion of a study. We describe the use of simulation during preparation for initiation of a randomized clinical trial of a new preparation of antiseizure medication in neonates with seizures. The process of identification of stakeholders and roles, scenario development, and identification of challenges are described. Lessons learned included the potential benefits of simulation exercises, simulation challenges, and challenges associated with the study itself. We posit that going through the steps of a study, rather than merely reading them from a manual of procedures, will help identify potential barriers, complexities, and contingencies that are not readily apparent and may result in fewer protocol deviations and violations.

In research environments and laboratories e.g. for material sciences the in- and output of simulation data is manually managed. Therefore, physical experiments as well as simulations might be carried out several times, learnings are not systematically gathered, and experiments do not systematically build on learnings from data. This paper proposes to engage an ontology in conjunction with a simulation to use data from already carried out experiments and on that basis predict material behaviour under certain condition and plan further physical experiments.

Collecting network data directly from network members can be challenging. One alternative involves inferring a network from observed groups, for example, inferring a network of scientific collaboration from researchers’ observed paper authorships. In this paper, I explore when an unobserved undirected network of interest can accurately be inferred from observed groups. The analysis uses simulations to experimentally manipulate the structure of the unobserved network to be inferred, the number of groups observed, the extent to which the observed groups correspond to cliques in the unobserved network, and the method used to draw inferences. I find that when a small number of groups are observed, an unobserved network can be accurately inferred using a simple unweighted two-mode projection, provided that each group’s membership closely corresponds to a clique in the unobserved network. In contrast, when a large number of groups are observed, an unobserved network can be accurately inferred using a statistical backbone extraction model, even if the groups’ memberships are mostly random. These findings offer guidance for researchers seeking to indirectly measure a network of interest using observations of groups.

A procedure for structural investigations by X-ray diffraction of mixed-layer structures incorporating swelling layers has been developed. For each sample, specimens saturated with different cations (Na, Mg, and Ca), are analyzed both as air-dried and as glycolated. One structural model fitting all the observed patterns then provides the structure of the sample. Samples tested include: Mite-smectite (I-S) minerals from Kazachstan (a rectorite), Dolna Ves in Slovakia, Kinnekulle in Sweden, the North Sea, and Scania in Sweden. The fitting of the patterns of the Kazachstan rectorite demonstrated that the instrumental parameters applied in the modeling were correct. For the I-S minerals from Slovakia and Kinnekulle the observed patterns were fitted with one two-component I-S model. However, the Ca-saturated and air-dried specimen of the Kinnekulle bentonites had two types of swelling interlayers. For the Slovakian I-S with Reichweite = 2, an alternative two-phase I-S plus I–V (V = vermiculite) model fitted the experimental X-ray diffraction patterns equally well. The I-S mineral from Scania is in fact a three-component I-T-S (T = tobelite) and the North Sea sample is a four-component I-S-V-V, one type of the swelling layers having swelling characteristics intermediately between smectite and vermiculite. In addition to layer types and distribution, interlayer compositions, such as the amount of interlayer glycol and water and of fixed and exchangeable cations, were determined.

This paper thoroughly describes the decomposition procedure, using the example of DECOMPXR (Lanson 1990). The steps of the decomposition procedure are: 1) preliminary data processing; 2) decomposition; 3) validation of results; and 4) use of the results. The use of decomposition is restricted to the separation of contributions from various phases. The effect of preliminary data processing steps (data smoothing, background stripping) on profile shape is shown to be limited and their implementation is detailed. Potential experimental limitations such as peak symmetry, experimental reproducibility or discrimination are equally minor. A logical decomposition process starts from the definition of the angular range to be fitted, proceeds with the determination of the number of elementary peaks to be fitted and ends with the check for results consistency.

Numerical data processing is a powerful tool for the accurate identification of monophases, because of the additional parameters available to constrain XRD profile simulation. Ultimately, however, the match over the whole angular range of both the experimental and the simulated patterns remains the only valid way to characterize the phases present in the sample. Additionally, the decomposition procedure permits both the identification of complex clay mineral assemblages and the characterization of their evolution. This step constrains, and may help to determine, the reaction mechanisms of a transformation; and, as a consequence, to characterize and to model the kinetics of this transformation.

Decomposition of complex X-ray diffraction profiles is used on well characterized (image analysis of transmission electron micrographs, X-ray fluorescence chemical analyses) diagenetic samples from the Paris basin. The simultaneous occurrence of three “illitic” phases (mixed-layer illite/smectite or I/S, poorly crystallized illite, and mica-like phase) is shown on the various diffraction peaks of the 2–50 °2θ CuKα (44–1.8 Å) range. However, because of theoretical and experimental constraints, it is easier to perform the decomposition routine in the 5–11 °2θ CuKα (17.6–8.0 Å) range. The identification (i.e., illite content and mean coherent scattering domain size) of the various phases is performed by comparing the associated elementary peak characteristics (position, full width at half maximum intensity) with simulated X-ray patterns. When available, the characteristics obtained from the various angular regions are mutually consistent; however, the precise structures of smectite and illite end-members, on the one hand, and the structure of I/S crystallites, on the other hand, are not well known. Consequently, on some angular regions, there is a discrepancy between the characteristics obtained on experimental and calculated X-ray profiles. The definition of more realistic simulation hypotheses for I/S minerals, and for other interstratified clay minerals, would make this powerful and reliable tool to describe X-ray patterns a precise and sensitive identification tool even for complex clay parageneses.

Complex X-ray diffraction (XRD) profiles are described crystallographically by simulating XRD peaks for each phase, and adding the various elementary patterns to fit the experimental X-ray pattern. X-ray patterns of a ground muscovite and three polyphasic diagenetic I/S samples are fitted with this powerful, but time-consuming, technique. In the 6°–10°2θ CuKα range, the asymmetry of the muscovite peak is related to a very broad coherent scattering domain size (CSDS) distribution; for the I/S samples the even greater asymmetry is due to the presence of several phases with close, but distinct crystallographic characteristics (I/S, illite, and detrital mica).

A simulation-decomposition approach for modelling XRD patterns is introduced to describe quickly and accurately the various clay minerals (essentially mixed-layer illite/smectite and illite) present in a sedimentary series, and to follow their individual evolution during diagenesis. The theory for these simulations is described briefly. The influence of mixed-layer heterogeneity (the distribution of CSDS, and the distribution of smectite content) on the shape of X-ray peaks is shown theoretically to be minimal. Indeed, for both CSDS and smectite content, the important parameter for peak shape appears to be the mean value of the distribution and not its width and/or its shape. The theoretical limitations of the decomposition method are presented. Minor experimental limitations (reproducibility, experimental peak shape, discrimination) make this method a powerful and reliable tool to describe X-ray patterns. The method is used to show the simultaneous occurrence of three “illitic” phases in a sedimentary series from the Paris Basin. The respective evolution of the three phases is clearly evidenced by using this decomposition method. However, the precise identification of these different phases remains difficult to determine because of the difference in peak width between simulated and experimental X-ray patterns.

Biodiversity monitoring programmes should be designed with sufficient statistical power to detect population change. Here we evaluated the statistical power of monitoring to detect declines in the occupancy of forest birds on Christmas Island, Australia. We fitted zero-inflated binomial models to 3 years of repeat detection data (2011, 2013 and 2015) to estimate single-visit detection probabilities for four species of concern: the Christmas Island imperial pigeon Ducula whartoni, Christmas Island white-eye Zosterops natalis, Christmas Island thrush Turdus poliocephalus erythropleurus and Christmas Island emerald dove Chalcophaps indica natalis. We combined detection probabilities with maps of occupancy to simulate data collected over the next 10 years for alternative monitoring designs and for different declines in occupancy (10–50%). Specifically, we explored how the number of sites (60, 128, 300, 500), the interval between surveys (1–5 years), the number of repeat visits (2–4 visits) and the location of sites influenced power. Power was high (> 80%) for the imperial pigeon, white-eye and thrush for most scenarios, except for when only 60 sites were surveyed or a 10% decline in occupancy was simulated over 10 years. For the emerald dove, which is the rarest of the four species and has a patchy distribution, power was low in almost all scenarios tested. Prioritizing monitoring towards core habitat for this species only slightly improved power to detect declines. Our study demonstrates how data collected during the early stages of monitoring can be analysed in simulation tools to fine-tune future survey design decisions.

Disasters or mass-casualty incidents are uncommon events. The use of simulation is an ideal training modality in full-scale exercises as it immerses the participants in a replication of the actual environment where they can respond to simulated casualties in accordance with existing protocols.

The objective of this scoping review is to answer the research question: “How effective is simulation, as assessed in full-scale exercises, for response to disasters and mass-casualty incidents world-wide?” Studies on full-scale exercises, as defined in World Health Organization (WHO) simulation exercise toolbox, that were published in peer-reviewed journals using the English language from 2001 through 2021 were included. Twenty studies were included from searching PubMed, Embase, and Web of Science. Simulated casualties were the most common simulation modality. Using Kirkpatrick’s levels of evaluation to synthesize the data, simulation was reported to be generally effective and mostly demonstrated at the levels of learning of individuals and/or systems, as well as reaction of individuals. Evaluations at levels of behavior and results were limited due to the uncommon nature of disasters and mass-casualty incidents. However, evaluation outcomes across the full-scale exercises were varied, leading to the inability to consolidate effectiveness of simulation into a single measure. It is recommended for best evidence-based practices for simulation to be adhered to in full-scale exercises so that the trainings could translate into better outcomes for casualties during an actual disaster or mass-casualty incident. In addition, the reporting of simulation use in full-scale exercises should be standardized using a framework, and the evaluation process should be rigorous so that effectiveness could be determined and compared across full-scale exercises.