This article provides insights into building research capacity in computational modelling of materials at the University of Limpopo (UL), formerly University of the North, in South Africa, through a collaboration with a consortium of universities in the United Kingdom (UK) through the support of the National Research Foundation (NRF), formerly the Foundation for Research and Development, and the Royal Society (RS). A background that led to the choice of building research capacity at historically disadvantaged universities in South Africa, including the UL, is given. The modus operandi of the collaboration between the UL and several UK universities on computational modelling of materials is outlined, together with the scientific highlights that were achieved in themes of minerals, energy storage and alloy development. The capacity built in terms of human capital and institutions set up is shared, which is followed by a discussion of the continuing research activities after the formal NRF-RS collaboration ceased with more alignment to industrial applications with national and international support. We conclude by highlighting the success of the project in capacity-building and consolidating the Materials Modelling Centre with developments of high-performance computing in South Africa and the African continent. We comment on the lessons learned regarding successful capacity-building programmes.

The concept of metamaterial recently emerged as a new frontier of scientific research, encompassing physics, materials science and engineering. In a broad sense, a metamaterial indicates an engineered material with exotic properties not found in nature, obtained by appropriate architecture either at macro-scale or at micro-/nano-scales. The architecture of metamaterials can be tailored to open unforeseen opportunities for mechanical and acoustic applications, as demonstrated by an impressive and increasing number of studies. Building on this knowledge, this theme issue aims to gather cutting-edge theoretical, computational and experimental studies on elastic and acoustic metamaterials, with the purpose of offering a wide perspective on recent achievements and future challenges.This article is part of the theme issue, \'Current developments in elastic and acoustic metamaterials science (Part 2)\'.

Social simulation studies are complex. They typically combine various data sources and hypotheses about the system\'s mechanisms that are integrated by intertwined processes of model building, simulation experiment execution and analysis. Various documentation approaches exist to increase the transparency and traceability of complex social simulation studies. Provenance standards enable the formalization of information on sources and activities, which contribute to the generation of an entity, in a queryable and computationally accessible manner. Provenance patterns can be defined as constraints on the relationships between specific types of activities and entities of a simulation study. In this paper, we refine the provenance pattern-based approach to address specific challenges of social agent-based simulation studies. Specifically, we focus on the activities and entities involved in collecting and analysing primary data about human decisions, and the collection and quality assessment of secondary data. We illustrate the potential of this approach by applying it to central activities and results of an agent-based simulation project and by presenting its implementation in a web-based tool.

OBJECTIVE: Anterior cruciate ligament (ACL) rupture is increasingly common in paediatric and adolescent populations, typically requiring surgical ACL reconstruction (ACLR) to restore knee stability. However, ACLR substantially alters knee biomechanics (e.g., motion and tissue mechanics) placing the patient at elevated risk of early-onset knee osteoarthritis.
METHODS: This study employed a linked neuromusculoskeletal (NMSK)-finite element (FE) model to determine effects of four critical ACLR surgical parameters (graft type, size, location and pre-tension) on tibial articular cartilage stresses in three paediatric knees of different sizes during walking. Optimal surgical combinations were defined by minimal kinematic and tibial cartilage stress deviations in comparison to a corresponding intact healthy knee, with substantial deviations defined by normalized root mean square error (nRMSE) > 10%.
RESULTS: Results showed unique trends of principal stress deviations across knee sizes with small knee showing least deviation from intact knee, followed by large- and medium-sized knees. The nRMSE values for cartilage stresses displayed notable variability across different knees. Surgical combination yielding the highest nRMSE in comparison to the one with lowest nRMSE resulted in an increase of maximum principal stress on the medial tibial cartilage by 18.0%, 6.0% and 1.2% for small, medium and large knees, respectively. Similarly, there was an increase of maximum principal stress on lateral tibial cartilage by 11.2%, 4.1% and 12.7% for small, medium and large knees, respectively. Knee phenotype and NMSK factors contributed to deviations in knee kinematics and tibial cartilage stresses. Although optimal surgical configurations were found for each knee size, no generalizable trends emerged emphasizing the subject-specific nature of the knee and neuromuscular system.
CONCLUSIONS: Study findings underscore subject-specific complexities in ACLR biomechanics, necessitating personalized surgical planning for effective restoration of native motion and tissue mechanics. Future research should expand investigations to include a broader spectrum of subject-specific factors to advance personalized surgical planning.
METHODS: Level III.

Selective scleral crosslinking has been proposed as a novel treatment to increase scleral stiffness to counteract biomechanical changes associated with glaucoma and high myopia. Scleral stiffening has been shown by transpupillary peripapillary scleral photocrosslinking in rats, where the photosensitizer, methylene blue (MB), was injected retrobulbarly and red light initiated crosslinking reactions with collagen. Here, we adapted a computational model previously developed to model this treatment in rat eyes to additionally model MB photocrosslinking in minipigs and humans. Increased tissue length and subsequent diffusion and light penetration limitations were found to be barriers to achieving the same extent of crosslinking as in rats. Per cent inspired O2, injected MB concentration and laser fluence were simultaneously varied to overcome these limitations and used to determine optimal combinations of treatment parameters in rats, minipigs and humans. Increasing these three treatment parameters simultaneously resulted in maximum crosslinking, except in rats, where the highest MB concentrations decreased crosslinking. Additionally, the kinetics and diffusion of photocrosslinking reaction intermediates and unproductive side products were modelled across space and time. The model provides a mechanistic understanding of MB photocrosslinking in scleral tissue and a basis for adapting and screening treatment parameters in larger animal models and, eventually, human eyes.

Renal anisotropy is a complex property of the kidney and often poses a challenge in obtaining consistent measurements when using shear wave elastography to detect chronic kidney disease. To circumvent the challenge posed by renal anisotropy in clinical settings, a dimensionless biomarker termed the \'anisotropic ratio\' was introduced to establish a correlation between changes in degree of renal anisotropy and progression of chronic kidney disease through an in silico perspective. To achieve this, an efficient model reduction approach was developed to model the anisotropic property of kidneys. Good agreement between the numerical and experimental data were obtained, as percentage errors of less than 5.5% were reported when compared against experimental phantom measurement from the literature. To demonstrate the applicability of the model to clinical measurements, the anisotropic ratio of sheep kidneys was quantified, with both numerical and derived experimental results reporting a value of .667. Analysis of the anisotropic ratio with progression of chronic kidney disease demonstrated that patients with normal kidneys would have a lower anisotropic ratio of .872 as opposed to patients suffering from renal impairment, in which the anisotropic ratio may increase to .904, as determined from this study. The findings demonstrate the potential of the anisotropic ratio in improving the detection of chronic kidney disease using shear wave elastography.

The remarkable mechanical properties of nickel-titanium (NiTi) shape memory alloy, particularly its super-elasticity, establish it as the material of choice for fabricating self-expanding vascular stents, including the metallic backbone of peripheral stents and the metallic frame of stent-grafts. The super-elastic nature of NiTi substantially influences the mechanical performance of vascular stents, thereby affecting their clinical effectiveness and safety. This property shows marked sensitivity to the primary parameters of the heat treatment process used in device fabrication, specifically temperature and processing time. In this context, this study integrates experimental and computational analyses to explore the potential of designing the mechanical characteristics of NiTi vascular stents by adjusting heat treatment parameters. To reach this aim, differently heat-treated NiTi wire samples were experimentally characterized using calorimetric and uniaxial tensile testing. Subsequently, the mechanical response of a stent-graft model featuring a metallic frame made of NiTi wire was assessed in terms of radial forces generated at various implantation diameters through finite element analysis. The stent-graft served as an illustrative case of NiTi vascular stent to investigate the impact of the heat treatment parameters on its mechanical response. From the study a strong linear relationship emerged between NiTi super-elastic parameters (i.e., austenite finish temperature, martensite elastic modulus, upper plateau stress, lower plateau stress and transformation strain) and heat treatment parameters (R2 > 0.79, p-value < 0.001) for the adopted ranges of temperature and processing time. Additionally, a strong linear relationship was observed between: (i) the radial force generated by the stent-graft during expansion and the heat treatment parameters (R2 > 0.82, p-value < 0.001); (ii) the radial force generated by the stent-graft during expansion and the lower plateau stress of NiTi (R2 > 0.93, p-value < 0.001). In conclusion, the findings of this study suggest that designing and optimizing the mechanical properties of NiTi vascular stents by finely tuning temperature and processing time of the heat treatment process is feasible.

The concept of metamaterial recently emerged as a new frontier of scientific research, encompassing physics, materials science and engineering. In a broad sense, a metamaterial indicates an engineered material with exotic properties not found in nature, obtained by appropriate architecture either at macro-scale or at micro-/nano-scales. The architecture of metamaterials can be tailored to open unforeseen opportunities for mechanical and acoustic applications, as demonstrated by an impressive and increasing number of studies. Building on this knowledge, this theme issue aims to gather cutting-edge theoretical, computational and experimental studies on elastic and acoustic metamaterials, with the purpose of offering a wide perspective on recent achievements and future challenges. This article is part of the theme issue \'Current developments in elastic and acoustic metamaterials science (Part 1)\'.

BACKGROUND: The ability to value rewards is crucial for adaptive behavior and is influenced by the time and effort required to obtain them. Impairments in these computations have been observed in patients with schizophrenia and may be present in individuals with subclinical psychotic symptoms (PS).
METHODS: In this study, we employed delay and effort-discounting tasks with food rewards in thirty-nine participants divided into high and low levels of PS. We investigated the underlying mechanisms of effort-discounting through computational modelling of dopamine prefrontal and subcortical circuits and the electrophysiological biomarker of both delay and effort-discounting alterations through resting-state frontal alpha asymmetry (FAA).
RESULTS: Results revealed greater delay discounting in the High PS group compared to the Low PS group but no differences in the effort discounting task. However, in this task, the same levels of estimated dopamine release were associated with a lower willingness to exert effort for high-calorie food rewards in High PS participants compared to Low PS participants. Although there were no significant differences in FAA between the High PS and Low PS groups, FAA was significantly associated with the severity of participants\' negative symptoms.
CONCLUSIONS: Our study suggests that the dysfunction in temporal and effort cost computations, seen in patients with schizophrenia, may be present in individuals with subclinical PS. These findings provide valuable insight into the early vulnerability markers (behavioral, computational, and electrophysiological) for psychosis, which may aid in the development of preventive interventions. These findings are preliminary and warrant further investigation.

The last few decades have seen major advances in neurobiology and uncovered novel genetic and cellular substrates involved in the control of physiological set points. In this Review, I discuss the limitations in the definition of homeostatic set points established by Walter B Canon and highlight evidence that two other physiological systems, namely rheostasis and allostasis provide distinct inputs to independently modify set-point levels. Using data collected over the past decade, the hypothalamic and genetic basis of regulated changes in set-point values by rheostatic mechanisms are described. Then, the role of higher-order brain regions, such as hippocampal circuits, for experience-dependent, allostatic induced changes in set-points are outlined. I propose that these systems provide a hierarchical organization of physiological stability that exists to maintain set-point values. The hierarchical organization of physiology has direct implications for basic and medical research, and clinical practice.