Mastering the scales: a survey on the benefits of multiscale computing software.

In the last few decades, multiscale modelling has emerged as one of the dominant modelling paradigms in many areas of science and engineering. Its rise to dominance is primarily driven by advancements in computing power and the need to model systems of increasing complexity. The multiscale modelling paradigm is now accompanied by a vibrant ecosystem of multiscale computing software (MCS) which promises to address many challenges in the development of multiscale applications. In this paper, we define the common steps in the multiscale application development process and investigate to what degree a set of 21 representative MCS tools enhance each development step. We observe several gaps in the features provided by MCS tools, especially for application deployment and the preparation and management of production runs. In addition, we find that many MCS tools are tailored to a particular multiscale computing pattern, even though they are otherwise application agnostic. We conclude that the gaps we identify are characteristic of a field that is still maturing and features that enhance the deployment and production steps of multiscale application development are desirable for the long-term success of MCS in its application fields. This article is part of the theme issue 'Multiscale modelling, simulation and computing: from the desktop to the exascale'.

Efficient One-Step Synthesis of a Pt-Free Zn0.76Co0.24S Counter Electrode for Dye-Sensitized Solar Cells and Its Versatile Application in Photoelectrochromic Devices.

In this study, we synthesized a ternary transition metal sulfide, Zn0.76Co0.24S (ZCS-CE), using a one-step solvothermal method and explored its potential as a Pt-free counter electrode for dye-sensitized solar cells (DSSCs). Comprehensive investigations were conducted to characterize the structural, morphological, compositional, and electronic properties of the ZCS-CE electrode. These analyses utilized a range of techniques, including X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. The electrocatalytic performance of ZCS-CE for the reduction of I3- species in a symmetrical cell configuration was evaluated through electrochemical impedance spectroscopy and cyclic voltammetry. Our findings reveal that ZCS-CE displayed superior electrocatalytic activity and stability when compared to platinum in I-/I3- electrolyte systems. Furthermore, ZCS-CE-based DSSCs achieved power conversion efficiencies on par with their Pt-based counterparts. Additionally, we expanded the applicability of this material by successfully powering an electrochromic cell with ZCS-CE-based DSSCs. This work underscores the versatility of ZCS-CE and establishes it as an economically viable and environmentally friendly alternative to Pt-based counter electrodes in DSSCs and other applications requiring outstanding electrocatalytic performance.

A route pruning algorithm for an automated geographic location graph construction.

Automated construction of location graphs is instrumental but challenging, particularly in logistics optimisation problems and agent-based movement simulations. Hence, we propose an algorithm for automated construction of location graphs, in which vertices correspond to geographic locations of interest and edges to direct travelling routes between them. Our approach involves two steps. In the first step, we use a routing service to compute distances between all pairs of L locations, resulting in a complete graph. In the second step, we prune this graph by removing edges corresponding to indirect routes, identified using the triangle inequality. The computational complexity of this second step is [Formula: see text], which enables the computation of location graphs for all towns and cities on the road network of an entire continent. To illustrate the utility of our algorithm in an application, we constructed location graphs for four regions of different size and road infrastructures and compared them to manually created ground truths. Our algorithm simultaneously achieved precision and recall values around 0.9 for a wide range of the single hyperparameter, suggesting that it is a valid approach to create large location graphs for which a manual creation is infeasible.

The impact of uncertainty on predictions of the CovidSim epidemiological code.

Epidemiological modelling has assisted in identifying interventions that reduce the impact of COVID-19. The UK government relied, in part, on the CovidSim model to guide its policy to contain the rapid spread of the COVID-19 pandemic during March and April 2020; however, CovidSim contains several sources of uncertainty that affect the quality of its predictions: parametric uncertainty, model structure uncertainty and scenario uncertainty. Here we report on parametric sensitivity analysis and uncertainty quantification of the code. From the 940 parameters used as input into CovidSim, we find a subset of 19 to which the code output is most sensitive-imperfect knowledge of these inputs is magnified in the outputs by up to 300%. The model displays substantial bias with respect to observed data, failing to describe validation data well. Quantifying parametric input uncertainty is therefore not sufficient: the effect of model structure and scenario uncertainty must also be properly understood.

A generalized simulation development approach for predicting refugee destinations.

In recent years, global forced displacement has reached record levels, with 22.5 million refugees worldwide. Forecasting refugee movements is important, as accurate predictions can help save refugee lives by allowing governments and NGOs to conduct a better informed allocation of humanitarian resources. Here, we propose a generalized simulation development approach to predict the destinations of refugee movements in conflict regions. In this approach, we synthesize data from UNHCR, ACLED and Bing Maps to construct agent-based simulations of refugee movements. We apply our approach to develop, run and validate refugee movement simulations set in three major African conflicts, estimating the distribution of incoming refugees across destination camps, given the expected total number of refugees in the conflict. Our simulations consistently predict more than 75% of the refugee destinations correctly after the first 12 days, and consistently outperform alternative naive forecasting techniques. Using our approach, we are also able to reproduce key trends in refugee arrival rates found in the UNHCR data.