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This is the peer reviewed version of the following article: Nasika, C. [et al.]. Discrete empirical interpolation for hyper-reduction of hydro-mechanical problems in groundwater flow through soil. "International journal for numerical and analytical methods in geomechanics", 10 Abril 2023, vol. 47, núm. 5, p. 667-693, which has been published in final form at https://onlinelibrary.wiley.com/doi/10.1002/nag.3487. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited. The recent surge in the availability of sensor data and computational resources has fostered the development of technologies for optimization, control, and monitoring of large infrastructures, integrating data and numerical modeling. The major bottleneck in this type of technologies is the model response time, since repetitive solutions are typically required. To reduce the computational time, reduced order models (ROMs) are used as surrogates for expensive finite element (FE) simulations enabling the use of complex models in this type of applications. In this work, ROMs are explored for the solution of the fully coupled hydro-mechanical system of equations that governs the water flow through partially saturated soil. The POD-based Reduced Basis Method and the Discrete Empirical Interpolation Method (DEIM), as well as its localized version (LDEIM), are examined in solving a parametrized problem simulating the mechanical loading of an embankment dam. Hydraulic and mechanical soil properties are considered as parameters. It is shown that the combination of these methods results in simulations that require 1/10 to 1/100 of the FE response time. Moreover, the method is shown to yield scaling efficiency gains with increasing problem size.

This is the peer reviewed version of the following article: Diez, P. [et al.]. Nonlinear dimensionality reduction for parametric problems: a kernel proper orthogonal decomposition. "International journal for numerical methods in engineering", 30 Desembre 2021, vol. 122, núm. 24, p. 7306-7327, which has been published in final form at DOI: 10.1002/nme.6831. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. Reduced-order models are essential tools to deal with parametric problems in the context of optimization, uncertainty quantification, or control and inverse problems. The set of parametric solutions lies in a low-dimensional manifold (with dimension equal to the number of independent parameters) embedded in a large-dimensional space (dimension equal to the number of degrees of freedom of the full-order discrete model). A posteriori model reduction is based on constructing a basis from a family of snapshots (solutions of the full-order model computed offline), and then use this new basis to solve the subsequent instances online. Proper orthogonal decomposition (POD) reduces the problem into a linear subspace of lower dimension, eliminating redundancies in the family of snapshots. The strategy proposed here is to use a nonlinear dimensionality reduction technique, namely, the kernel principal component analysis (kPCA), in order to find a nonlinear manifold, with an expected much lower dimension, and to solve the problem in this low-dimensional manifold. Guided by this paradigm, the methodology devised here introduces different novel ideas, namely, 1) characterizing the nonlinear manifold using local tangent spaces, where the reduced-order problem is linear and based on the neighboring snapshots, 2) the approximation space is enriched with the cross-products of the snapshots, introducing a quadratic description, 3) the kernel for kPCA is defined ad hoc, based on physical considerations, and 4) the iterations in the reduced-dimensional space are performed using an algorithm based on a Delaunay tessellation of the cloud of snapshots in the reduced space. The resulting computational strategy is performing outstandingly in the numerical tests, alleviating many of the problems associated with POD and improving the numerical accuracy. Generalitat de Catalunya, 2017-SGR-1278; Ministerio de Ciencia e Innovación, CEX2018-000797-S; PID2020-113463RB-C32; PID2020-113463RB-C33

This is the peer reviewed version of the following article: Cavaliere, F. [et al.]. Nonintrusive reduced order model for parametric solutions of inertia relief problems. "International journal for numerical methods in engineering", 30 Agost 2021, vol. 122, núm. 16, p. 4270-4291., which has been published in final form at DOI:10.1002/nme.6702. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. The Inertia Relief (IR) technique is widely used by industry and produces equilibrated loads allowing to analyze unconstrained systems without resorting to the more expensive full dynamic analysis. The main goal of this work is to develop a computational framework for the solution of unconstrained parametric structural problems with IR and the Proper Generalized Decomposition (PGD) method. First, the IR method is formulated in a parametric setting for both material and geometric parameters. A reduced order model using the encapsulated PGD suite is then developed to solve the parametric IR problem, circumventing the so-called curse of dimensionality. With just one offline computation, the proposed PGD-IR scheme provides a computational vademecum that contains all the possible solutions for a predefined range of the parameters. The proposed approach is nonintrusive and it is therefore possible to be integrated with commercial finite element (FE) packages. The applicability and potential of the developed technique is shown using a three-dimensional test case and a more complex industrial test case. The first example is used to highlight the numerical properties of the scheme, whereas the second example demonstrates the potential in a more complex setting and it shows the possibility to integrate the proposed framework within a commercial FE package. In addition, the last example shows the possibility to use the generalized solution in a multi-objective optimization setting. This project is part of the Marie Sk lodowska-Curie ITN-EJD ProTechTion funded by the European Union Horizon 2020 research and innovation program with grant number 764636. The work of Fabiola Cavaliere, Sergio Zlotnik and Pedro D´ıez is partially supported by the Spanish Ministry of Economy and Competitiveness, Spain (Grant number: DPI2017-85139- C2-2-R) and by the Generalitat de Catalunya, Spain (Grant number: 2017-SGR-1278). Ruben Sevilla also acknowledges the support of the Engineering and Physical Sciences Research Council (Grant number: EP/P033997/1).

The accumulation of circulating low-density neutrophils (LDN) has been described in cancer patients and associated with tumor-supportive properties, as opposed to the high-density neutrophils (HDN). Here we aimed to evaluate the clinical significance of circulating LDN in lung cancer patients, and further assessed its diagnostic vs prognostic value. Using mass cytometry (CyTOF), we identified major subpopulations within the circulating LDN/HDN subsets and determined phenotypic modulations of these subsets along tumor progression. LDN were highly enriched in the low-density (LD) fraction of advanced lung cancer patients (median 7.0%; range 0.2%-80%, n = 64), but not in early stage patients (0.7%; 0.05%-6%; n = 35), healthy individuals (0.8%; 0%-3.5%; n = 15), or stable chronic obstructive pulmonary disease (COPD) patients (1.2%; 0.3%-7.4%, n = 13). Elevated LDN (>10%) remarkably related with poorer prognosis in late stage patients. We identified three main neutrophil subsets which proportions are markedly modified in cancer patients, with CD66b+ /CD10low /CXCR4+ /PDL1inter subset almost exclusively found in advanced lung cancer patients. We found substantial variability in subsets between patients, and demonstrated that HDN and LDN retain a degree of inherent spontaneous plasticity. Deep phenotypic characterization of cancer-related circulating neutrophils and their modulation along tumor progression is an important advancement in understanding the role of myeloid cells in lung cancer.

Spinal muscular atrophy (SMA) is the most common genetic cause of infant mortality. SMA is a spectral disorder and is categorised based on symptom onset and severity. The median life expectancy for infants with SMA presenting before 6 months of age is less than 2 years without respiratory support. To date, there is no cure for SMA. In June 2017, nusinersen was approved in Canada as the first disease-modifying drug for SMA because of its demonstrated benefits on motor function and survival in clinical trials. However, with a price tag of almost 1 million dollars for the first year of therapy, careful clinical, treatment-based and ethical consideration of the principles of (i) best interests; (ii) universality; (iii) portability; (iv) public administration; (v) accessibility; and (vi) comprehensiveness are important guideposts to ensure transparent and equitable allocation of health-care resources for nusinersen and all other future orphan drugs.

Joint probabilistic inversions of magnetotelluric (MT) and seismic data has great potential for imaging the thermochemical structure of the lithosphere as well as mapping fluid/melt pathways and regions of mantle metasomatism. In this contribution we present a novel probabilistic (Bayesian) joint inversion scheme for 3D MT and surface-wave dispersion data particularly designed for large-scale lithospheric studies. The approach makes use of a recently developed strategy for fast solutions of the 3D MT forward problem (Manassero et al., 2020) and combines it with adaptive Markov chain Monte Carlo (MCMC) algorithms and parallel-in-parallel strategies to achieve extremely efficient simulations. To demonstrate the feasibility, benefits and performance of our joint inversion method to image the conductivity and temperature structures of the lithosphere, we apply it to two numerical examples of increasing complexity. The inversion approach presented here is timely and will be useful in the joint analysis of MT and surface wave data that are being collected in many parts of the world. This approach also opens up new avenues for the study of translithospheric and transcrustal magmatic systems, the detection of metasomatised mantle and the incorporation of MT into multi-observable inversions for the physical state of the Earth's interior.

This is the peer reviewed version of the following article: Seoane, M. [et al.]. A combined reduced order-full order methodology for the solution of 3D magneto-mechanical problems with application to magnetic resonance imaging scanners. "International journal for numerical methods in engineering", 1 Gener 2020, vol. 121, núm. 16, p. 3529-3559. , which has been published in final form athttps://onlinelibrary.wiley.com/doi/abs/10.1002/nme.6369. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. The design of a new magnetic resonance imaging (MRI) scanner requires multiple numerical simulations of the same magneto-mechanical problem for varying model parameters, such as frequency and electric conductivity, in order to ensure that the vibrations, noise, and heat dissipation are minimized. The high computational cost required for these repeated simulations leads to a bottleneck in the design process due to an increased design time and, thus, a higher cost. To alleviate these issues, the application of reduced order modeling techniques, which are able to find a general solution to high-dimensional parametric problems in a very efficient manner, is considered. Building on the established proper orthogonal decomposition technique available in the literature, the main novelty of this work is an efficient implementation for the solution of 3D magneto-mechanical problems in the context of challenging MRI configurations. This methodology provides a general solution for varying parameters of interest. The accuracy and efficiency of the method are proven by applying it to challenging MRI configurations and comparing with the full-order solution. Generalitat de Catalunya, 2017‐SGR‐1278; Marie Sklodowska‐Curie Innovative Training Network AdMoRe, 675919; Spanish Ministry of Economy and Competitiveness, DPI2017‐85139‐C2‐2‐R

Design of managed aquifer recharge (MAR) for augmentation of groundwater resources often lacks detailed data, and simple diagnostic tools for evaluation of the water table in a broad range of parameters are needed. In many large-scale MAR projects, the effect of a regional aquifer base dip cannot be ignored due to the scale of recharge sources (e.g., wadis, streams, reservoirs). However, Hantush's (1967) solution for a horizontal aquifer base is commonly used. To address sloping aquifers, a new closed-form analytical solution for water table mound accounts for the geometry and orientation of recharge sources at the land surface with respect to the aquifer base dip. The solution, based on the Dupiuit-Forchheimer approximation, Green's function method, and coordinate transformations is convenient for computing. This solution reveals important MAR traits in variance with Hantush's solution: mounding is limited in time and space; elevation of the mound is strongly affected by the dip angle; and the peak of the mound moves over time. These findings have important practical implications for assessment of various MAR scenarios, including waterlogging potential and determining proper rates of recharge. Computations are illustrated for several characteristic MAR settings.

Alkali tantalates and niobates are listed as important photocatalysts for the development of renewable energy technologies and environmental remediation. Herein, the photocatalytic degradation of methylene blue dye in aqueous solution by using highly crystalline particles with perovskite-like structures, LiTaO3, LiNbO3, NaTaO3, NaNbO3, KNbO3, and KTaO3, is investigated. It is demonstrated that ferroelectric KNbO3 is the most efficient photocatalyst of those tested because it combines an electronic band structure that can respond successfully to UVA light with a relatively high surface energy that enhances the catalytic properties. Additionally, the built-in electric field due to internal polarization of ferroelectric particles may contribute to the unique properties of this functional photocatalyst. This work provides an ideal platform for the rational design of more efficient ferroelectric-based photocatalytic devices.

This is the peer reviewed version of the following article: [Signorini, M., Zlotnik, S., and Diez, P. (2017) Proper generalized decomposition solution of the parameterized Helmholtz problem: application to inverse geophysical problems. Int. J. Numer. Meth. Engng, 109: 1085–1102. doi: 10.1002/nme.5313], which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/nme.5313/full. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.

The solution of a steady thermal multiphase problem is assumed to be dependent on a set of parameters describing the geometry of the domain, the internal interfaces and the material properties. These parameters are considered as new independent variables. The problem is therefore stated in a multidimensional setup. The proper generalized decomposition (PGD) provides an approximation scheme especially well suited to preclude dramatically increasing the computational complexity with the number of dimensions. The PGD strategy is reviewed for the standard case dealing only with material parameters. Then, the ideas presented in [Ammar et al., Parametric solutions involving geometry: A step towards efficient shape optimization. Comput. Methods Appl. Mech. Eng., 2014; 268:178-193] to deal with parameters describing the domain geometry are adapted to a more general case including parametrization of the location of internal interfaces. Finally, the formulation is extended to combine the two types of parameters. The proposed strategy is used to solve a problem in applied geophysics studying the temperature field in a cross section of the Earth crust subsurface. The resulting problem is in a 10-dimensional space, but the PGD solution provides a fairly accurate approximation (error 1%) using less that 150 terms in the PGD expansion. Copyright (c) 2015John Wiley & Sons, Ltd.

Alkali niobates and tantalates are currently important lead-free functional oxides. The formation and decomposition energetics of potassium tantalum oxide compounds (K2 O-Ta2 O5 ) were measured by high-temperature oxide melt solution calorimetry. The enthalpies of formation from oxides of KTaO3 perovskite and defect pyrochlores with K/Ta ratio of less than 1 stoichiometry-K0.873 Ta2.226 O6 , K1.128 Ta2.175 O6 , and K1.291 Ta2.142 O6 -were experimentally determined, and the values are (-203.63 ± 2.92) kJ mol(-1) for KTaO3 perovskite, and (-339.54 ± 5.03) kJ mol(-1) , (-369.71 ± 4.84) kJ mol(-1) , and (-364.78 ± 4.24) kJ mol(-1) , respectively, for non-stoichiometric pyrochlores. That of stoichiometric defect K2 Ta2 O6 pyrochlore, by extrapolation, is (-409.87 ± 6.89) kJ mol(-1) . Thus, the enthalpy of the stoichiometric pyrochlore and perovskite at K/Ta=1 stoichiometry are equal in energy within experimental error. By providing data on the thermodynamic stability of each phase, this work supplies knowledge on the phase-formation process and phase stability within the K2 O-Ta2 O5 system, thus assisting in the synthesis of materials with reproducible properties based on controlled processing. Additionally, the relation of stoichiometric and non-stoichiometric pyrochlore with perovskite structure in potassium tantalum oxide system is discussed.

The publication of the ACMG recommendations has reignited the debate over predictive testing for adult-onset disorders in minors. Response has been polarized. With this in mind, we review and critically analyze this debate. First, we identify long-standing inconsistencies between consensus guidelines and clinical practice regarding risk assessment for adult-onset genetic disorders in children using family history and molecular analysis. Second, we discuss the disparate assumptions regarding the nature of whole genome and exome sequencing underlying arguments of both supporters and critics, and the role these assumptions play in the arguments for and against reporting. Third, we suggest that implicit differences regarding the definition of best interests of the child underlie disparate conclusions as to the best interests of children in this context. We conclude by calling for clarity and consensus concerning the central foci of this debate.

Analytical models of groundwater flow with a spatially varying elevation of a top boundary are widely used. However, a vast majority of previous analytical studies truncated the irregularly shaped top section with little to no analyses of the shortcomings of the approximate solutions for the resulting rectangles or parallelepipeds. We present an analytical approach based on a perturbation technique that treats complete domains. It is especially accurate near the top boundary, where fluid circulation is most pronounced and higher accuracy is typically needed, such as in regional or hyporheic systems flow. The approach is illustrated by analyzing flow for a Tóthian unit basin.

An analysis method for slug tests performed in a partially penetrating well within a vertical cutoff wall is presented. A steady-state shape factor for evaluating hydraulic conductivity of the material within the wall was derived by applying the method of images to the previously developed analytical solution of Zlotnik et al. (2010) for an infinite aquifer. Two distinct boundary conditions were considered: constant-head boundary for the case of direct contact between the wall and the aquifer, and no-flux boundary representing an impermeable filter cake on the sides of the wall. The constant-head and no-flux boundary conditions yield significantly higher and lower shape factors, respectively, than those for the infinite aquifer. Consequently the conventional line-fitting method for slug test analysis would yield an inaccurate estimate of the hydraulic conductivity of a vertical cutoff wall.

Several motor-function scales have been developed to assess neurological function in animal models of stroke, subarachnoid hemorrhage and closed head injury. We hypothesize that the location of arterial and venous catheters, even in the absence of brain injury, may impact rats' motor performance. Our study examined the effect of catheter location, rate of infection and the time required for catheter placement. We further describe an original technique of tail artery cannulation without exposure of the artery. Sixty-one rats were anesthetized and randomly assigned to one of seven groups, including no catheter, tail artery or artery + vein catheters, or femoral artery or artery + vein catheters. A neurological severity score (NSS) was determined at 1 h, 24 h and 48 h after surgical preparation or catheter placement. NSS at 1 h after placement of unilateral and bilateral femoral catheters was higher than the NSS observed at 1 h after placement of tail arterial and venous catheters (P < 0.01). The NSS also was higher at 24 h in the bilateral femoral catheter groups as compared with the tail catheter groups (P < 0.05). There were no differences in the NSS observed between the groups that had tail catheters and the sham group at 1 h, 24 h or 48 h. Infection rate at the site of catheter placement and the time required for catheter placement was also higher in the femoral catheter groups (P < 0.001). Thus, we propose that the line location may bias a study's results and lead to deceptive interpretations of neurological assessment following rat head injury. Compared to femoral vessels, tail blood vessels are preferable locations for lines placement.

In previous studies, we have shown that by increasing the brain-to-blood glutamate efflux upon scavenging blood glutamate with either oxaloacetate or pyruvate, one achieves highly significant neuroprotection particularly in the context of traumatic brain injury. The current study examines, for the first time, how the blood glutamate scavenging properties of glutamate-pyruvate transaminase (GPT), alone or in combination with pyruvate, may contribute to the spectrum of its neuroprotective mechanisms and improve the outcome of rats exposed to brain ischemia, as they do after head trauma. Rats that were exposed to permanent middle cerebral artery occlusion (MCAO) and treated with intravenous 250 mg/kg pyruvate had a smaller volume of infarction and reduced brain edema, resulting in an improved neurological outcome and reduced mortality compared to control rats treated with saline. Intravenous pyruvate at the low dose of 31.3 mg/kg did not demonstrate any neuroprotection. However, when combined with 0.6 mg/kg of GPT there was a similar neuroprotection observed as seen with pyruvate at 250 mg/kg. Animals treated with 1.69 g/kg glutamate had a worse neurological outcome and a larger extent of brain edema. The decrease in mortality, infarcted brain volume and edema, as well as the improved neurological outcome following MCAO, was correlated with a decrease in blood glutamate levels. We therefore suggest that the blood glutamate scavenging activity of GPT and pyruvate contributes to the spectrum of their neuroprotective mechanisms and may serve as a new neuroprotective strategy for the treatment of ischemic stroke.