One contribution of 11 to a Theme Issue 'Towards the virtual physiological human: mathematical and computational case studies'. Ongoing developments in cardiac modelling have resulted, in particular, in the development of advanced and increasingly complex computational frameworks for simulating cardiac tissue electrophysiology. The goal of these simulations is often to represent the detailed physiology and pathologies of the heart using codes that exploit the computational potential of high-performance computing architectures. These developments have rapidly progressed the simulation capacity of cardiac virtual physiological human style models; however, they have also made it increasingly challenging to verify that a given code provides a faithful representation of the purported governing equations and corresponding solution techniques. This study provides the first cardiac tissue electrophysiology simulation benchmark to allow these codes to be verified. The benchmark was successfully evaluated on 11 simulation platforms to generate a consensus gold-standard converged solution. The benchmark definition in combination with the gold-standard solution can now be used to verify new simulation codes and numerical methods in the future.

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From basic science to translation, modern biomedical research demands computational models which integrate several interacting physical systems. This paper describes the infrastructural framework for generic multiphysics integration implemented in the software CHeart, a finite-element code for biomedical research. To generalize the coupling of physics systems, we introduce a framework in which the geometric and operator relationships between the constituent systems are rigorously defined. We then introduce the notion of topological interfaces and define specific operators encompassing many common model coupling requirements. These interfaces enable the evaluation of weak form integrals between mesh subregions of arbitrary finite-element bases' orders, types, and spatial dimensions. Equation maps are introduced which provide abstract representations of the individual physics systems that can be automatically combined to permit a monolithic matrix assembly. Flexible solution strategies for the resulting coupled systems are implemented, permitting fine-tuning of solution updates during fixed point iterations, and subgrouping where several problems are being solved together. Partitioning of coupled mesh domains for optimal load balancing is also supported, taking into account the per-processor cost of the entire coupled problem within the graph problem. The demonstration of the performance is illustrated through important real-world multiphysics problems relevant to cardiac physiology.

We examine various recently proposed discretizations of the well-known φ 4 field theory. We compare and contrast the properties of their fundamental solutions including the nature of their kink-type solitary waves and the spectral properties of the linearization around such waves. We study these features as a function of the lattice spacing h, as one deviates from the continuum limit of h → 0. We then proceed to a more "stringent" comparison of the models, by discussing the scattering properties of a kink-antikink pair for the different discretizations. These collisions are well-known to possess properties that quite sensitively depend on the initial speed even at the continuum limit. We examine how typical model behaviors are modified in the presence (and as a function) of discreteness and attempt to extract qualitative trends and issue pertinent warnings about some of the surprising resulting properties.

The quality of a computational mesh is an important characteristic for stable and accurate simulations. Quality depends on the regularity of the initial mesh, and in mechanical simulations it evolves in time, with deformations causing changes in volume and distortion of mesh elements. Mesh quality metrics are therefore relevant for both mesh personalization and the monitoring of the simulation process. This work evaluates the significance, in meshes with high order interpolation, of four quality metrics described in the literature, applying them to analyse the stability of the simulation of the heart beat. It also investigates how image registration and mesh warping parameters affect the quality and stability of meshes. Jacobian-based metrics outperformed or matched the results of coarse geometrical metrics of aspect ratio or orthogonality, although they are more expensive computationally. The stability of simulations of a complete heart cycle was best predicted with a specificity of 61%, sensitivity of 85%, and only nominal differences were found changing the intra-element and per-element combination of quality values. A compromise between fitting accuracy and mesh stability and quality was found. Generic geometrical quality metrics have a limited success predicting stability, and an analysis of the simulation problem may be required for an optimal definition of quality.

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The construction of physical three-dimensional (3D) models of biomolecules can uniquely contribute to the study of the structure-function relationship. 3D structures are most often perceived using the two-dimensional and exclusively visual medium of the computer screen. Converting digital 3D molecular data into real objects enables information to be perceived through an expanded range of human senses, including direct stereoscopic vision, touch, and interaction. Such tangible models facilitate new insights, enable hypothesis testing, and serve as psychological or sensory anchors for conceptual information about the functions of biomolecules. Recent advances in consumer 3D printing technology enable, for the first time, the cost-effective fabrication of high-quality and scientifically accurate models of biomolecules in a variety of molecular representations. However, the optimization of the virtual model and its printing parameters is difficult and time consuming without detailed guidance. Here, we provide a guide on the digital design and physical fabrication of biomolecule models for research and pedagogy using open source or low-cost software and low-cost 3D printers that use fused filament fabrication technology.

With a state-of-the-art numerical method for solving the integral-differential equation of radiative transfer, we investigate the flux of the Lyα photon ν 0 emergent from an optically thick halo containing a central light source. Our focus is on the time-dependent effects of the resonant scattering. We first show that the frequency distribution of photons in the halo are quickly approaching to a locally thermalized state around the resonant frequency, even when the mean intensity of the radiation is highly time-dependent. Since initial conditions are forgotten during the thermalization, some features of the flux, such as the two peak structure of its profile, actually are independent of the intrinsic width and time behavior of the central source, if the emergent photons are mainly from photons in the thermalized state. In this case, the difference |ν ± − ν 0 |, where ν ± are the frequencies of the two peaks of the flux, cannot be less than 2 times of Doppler broadening. We then study the radiative transfer in the case where the light emitted from the central source is a flash. We calculate the light curves of the flux from the halo. It shows that the flux is still a flash. The time duration of the flash for the flux, however, is independent of the original time duration of the light source but depends on the optical depth of the halo. Therefore, the spatial transfer of resonant photons is a diffusion process, even though it is not a purely Brownian diffusion. This property enables an optically thick halo to trap and store thermalized photons around ν 0 for a long time after the cease of the central source emission. The photons trapped in the halo can yield delayed emission, of which the profile also shows typical two peak structure as that from locally thermalized photons. Possible applications of these results are addressed.