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An adaptive discretization refinement strategy for steady state discrete mesoscale models of coupled mechanics and mass transport in concrete is presented. Coupling is provided by two phenomena: the Biot's theory of poromechanics and an effect of cracks on material permeability coefficient. The model kinematics is derived from rigid body motion of Voronoi cells obtained by tessellation of the domain. Starting with a coarse discretization, the density of Voronoi generator points is adaptively increased on the fly in regions where the maximum principal stress exceeds a chosen threshold. Purely elastic behavior is assumed in the coarse discretization, therefore no transfer of history/state variables is needed. Examples showing (i) computational time savings achieved via the adaptive technique and (ii) an agreement of the outputs from the fine and adaptive models during simulations of hydraulic fracturing and three-point bending combined with a fluid pressure loading are presented., Comment: 25 pages, 13 figures

Tool wear monitoring is crucial for quality control and cost reduction in manufacturing processes, of which drilling applications are one example. In this paper, we present a U-Net based semantic image segmentation pipeline, deployed on microscopy images of cutting inserts, for the purpose of wear detection. The wear area is differentiated in two different types, resulting in a multiclass classification problem. Joining the two wear types in one general wear class, on the other hand, allows the problem to be formulated as a binary classification task. Apart from the comparison of the binary and multiclass problem, also different loss functions, i. e., Cross Entropy, Focal Cross Entropy, and a loss based on the Intersection over Union (IoU), are investigated. Furthermore, models are trained on image tiles of different sizes, and augmentation techniques of varying intensities are deployed. We find, that the best performing models are binary models, trained on data with moderate augmentation and an IoU-based loss function., Comment: This preprint has not undergone peer review or any post-submission improvements or corrections. The Version of Record of this article is published in Journal of Intelligent Manufacturing, and is available online at https://doi.org/10.1007/s10845-023-02313-y

Yade is an extensible open-source framework for discrete numerical models, focused on the Discrete Element Method. The computation parts are written in c++ using a flexible object model and allowing independent implementation of new algorithms and interfaces. Python is used for rapid and concise scene construction, simulation control, postprocessing and debugging. Yade is located at yade-dem.org, which contains this documentation. Development is kindly hosted on launchpad and GitLab ; they are used for source code, bug tracking and source downloads and more. Building, regression tests and packages distribution are hosted on servers of the Grenoble Geomechanics group at Laboratoire 3SR, UMS Gricad and Gda\'nsk University of Technology. Yade supports high precision calculations and Python 3. The development branch is on GitLab.

Fatty acids (FAs) are crucial energy metabolites, signalling molecules, and membrane building blocks for a wide range of organisms. Adipose triglyceride lipase (ATGL) is the first and presumingly most crucial regulator of FA release from triacylglycerols (TGs) stored within cytosolic lipid droplets. However, besides the function of releasing FAs by hydrolysing TGs into diacylglycerols (DGs), ATGL also promotes the transacylation reaction of two DG molecules into one TG and one monoacylglycerol molecule. To date, it is unknown whether DG transacylation is a coincidental byproduct of ATGL-mediated lipolysis or whether it is physiologically relevant. Experimental evidence is scarce since both, hydrolysis and transacylation, rely on the same active site of ATGL and always occur in parallel in an ensemble of molecules. This paper illustrates the potential roles of transacylation. It shows that, depending on the kinetic parameters but also on the state of the hydrolytic machinery, transacylation can increase or decrease downstream products up to 50\% and more. We provide an extensive asymptotic analysis including quasi-steady-state approximations (QSSA) with higher order correction terms and provide numerical simulation. We also argue that when assessing the validity of QSSAs one should include parameter sensitivity derivatives. Our results suggest that the transacylation function of ATGL is of biological relevance by providing feedback options and altogether stability to the lipolytic machinery in adipocytes., Comment: 33 pages, 12 figures

Diffusion behaviors of heterogeneous materials are of paramount importance in many engineering problems. Numerical models that take into account the internal structure of such materials are robust but computationally very expensive. This burden can be partially decreased by using discrete models, however even then the practical application is limited to relatively small material volumes. This paper formulates a homogenization scheme for discrete diffusion models. Asymptotic expansion homogenization is applied to distinguish between (i) the continuous macroscale description approximated by the standard finite element method and (ii) the fully resolved discrete mesoscale description in a local representative volume element (RVE) of material. Both transient and steady-state variants with nonlinear constitutive relations are discussed. In all the cases, the resulting discrete RVE problem becomes a simple linear steady-state problem that can be easily pre-computed. The scale separation provides a significant reduction of computational time allowing the solution of practical problems with a negligible error introduced mainly by the finite element discretization at the macroscale., Comment: 33 pages, 12 figures

Mass transport phenomenon in concrete structures is strongly coupled with their mechanical behavior. The first coupling fabric is the Biot's theory according to which fluid pressure interacts with solid stress state and volumetric deformation rate of the solid induces changes in fluid pressure. Another coupling mechanism emerges with cracks which serve as channels for the fluid to flow through them and provide volume for fluid storage. Especially the second coupling mechanism presents a challenge for numerical modeling as it requires detailed knowledge about cracking process. Discrete mesoscale mechanical models coupled with mass transport offer simple and robust way to solve the problem. On the other hand, however, they are computationally demanding. In order to reduce this computational burden, the present paper applies the asymptotic expansion homogenization technique to the coupled problem to deliver (i) continuous and homogeneous description of the macroscopic problem which can be easily solved by the finite element method, (ii) discrete and heterogeneous mesoscale problem in the periodic setup attached to each integration point of the macroscale along with (iii) equations providing communication between these two scales. The transient terms appear at the macroscale only, as well as the Biot's coupling terms. The coupling through cracking is treated at the mesoscale by changing conductivity of the conduit elements according to the mechanical solution, otherwise the two mesoscale steady state problems are decoupled and can be therefore solved in a sequence. This paper presents verification studies showing performance of the homogenized solution., Comment: 29 pages, 9 figures

We propose a mathematical model, namely a reaction-diffusion system, to describe social behaviour of cockroaches. An essential new aspect in our model is that the dispersion behaviour due to overcrowding effect is taken into account {as a counterpart to commonly studied aggregation}. This consideration leads to an intriguing new phenomenon which has not been observed in the literature. Namely, due to the competition between aggregation towards areas of higher concentration of pheromone and dispersion avoiding overcrowded areas, the cockroaches aggregate more at the transition area of pheromone. Moreover, we also consider the fast reaction limit where the switching rate between active and inactive subpopulations tends to infinity. By utilising improved duality and energy methods, together with the regularisation of heat operator, we prove that the weak solution of the reaction-diffusion system converges to that of a reaction-cross-diffusion system., Comment: 41 pages, 14 figures

Numerical simulations of concrete fracture performed with a probabilistic mesoscale discrete model are presented. The model represents a substantial part of material randomness by assigning random locations to the largest aggregates. The remaining part of randomness is introduced by causing material parameters to fluctuate randomly via a homogeneous random field. An extensive numerical study performed with the model considers prisms loaded in uniaxial tension with both fixed and rotating platens, and also beams with and without a notch loaded in three point bending. The results show the nontrivial effect of (i) autocorrelation length and (ii) variance of the random field on the fracture behavior of the model. Statistics of the peak load are presented as well as the size and shape of the fracture process zone at the moment when the maximum load is attained. Local averaging within the fracture process zone and weakest-link are identified as underlying mechanisms explaining the reported results. The companion paper, Part II [64], introduces an analytical model capable of predicting the distribution of the peak load obtained with the probabilistic discrete model via the simple estimation of extremes of a random field obtained as moving average of local strength., Comment: 26 pages, 16 figures, 4 tables

The use of discrete material representation in numerical models is advantageous due to the straightforward way it takes into account material heterogeneity and randomness, and the discrete and orientated nature of cracks. Unfortunately, it also restricts the macroscopic Poisson's ratio and therefore narrows its applicability. The paper studies the Poisson's ratio of a discrete model analytically. It derives theoretical limits for cases where the geometry of the model is completely arbitrary, but isotropic in the statistical sense. It is shown that the widest limits are obtained for models where normal directions of contacts between discrete units are parallel with the vectors connecting these units. Any deviation from parallelism causes the limits to shrink. A comparison of the derived equations to the results of the actual numerical model is presented. It shows relatively large deviations from the theory because the fundamental assumptions behind the theoretical derivations are largely violated in systems with complex geometry. The real shrinking of the Poisson's ratio limit is less severe compared to that which is theoretically derived.

A spatio-temporal evolution of chemicals appearing in a reversible enzyme reaction and modelled by a four component reaction-diffusion system with the reaction terms obtained by the law of mass action is considered. The large time behaviour of the system is studied by means of entropy methods., Comment: 20 pages