Microstructural Evolution of Battery Electrodes During Calendering

Calendering is a crucial manufacturing process in the optimization of battery performance and lifetime due to its significant effect on the 3D electrode microstructure. By conducting an in situ calendering experiment on lithium-ion battery cathodes using X-ray nano-computed tomography, here we show that the electrodes composed of large particles with a broad size distribution experience heterogeneous microstructural self-arrangement. At high C-rates, the performance is predominantly restricted by sluggish solid-state diffusion, which is exacerbated by calendering due to the increased microstructural and lithiation heterogeneity, leading to active material underutilization. In contrast, electrodes consisting of small particles are structurally stable with more homogeneous deformation and a lower tortuosity, showing a much higher rated capacity that is less sensitive to calendering densification. Finally, the dependence of performance on the dual variation of both porosity and electrode thickness is investigated to provide new insights into the microstructural optimization for different applications in electrode manufacturing

Correction: Exome-wide association study reveals novel susceptibility genes to sporadic dilated cardiomyopathy.

[This corrects the article DOI: 10.1371/journal.pone.0172995.]

The ONETEP linear-scaling density functional theory program

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications

The ONETEP linear-scaling density functional theory program.

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications

Investigating the female role in the wine sector. Business administration perspective on a Decade of Research (2010–2019)

Wine is one of the most traditional products and bears a high symbolic value, and for some countries of the world, it is the bearer of the knowledge of the community, which contains tangible and intangible assets. It also generates income, employment, economic and social value. Starting from the results of a previous study by the authors (Paoloni et al., Knowl Ecosyst Growth 1132–1156, 2019), this work aims to fill the gaps that have emerged in the literature on the subject of female entrepreneurship in the wine business scenario. To comply with the objective of the document, a bibliographic search was conducted on Scopus, using a series of selected keywords. The literature identified was then analysed using a structured literature review (SRL) proposed by Paoloni and Demartini (Palgrave Commun 2(1):16094, 2016). This paper helps to extend international literature by building a global framework on female entrepreneurship in the wine sector which, starting from the state of the art, highlights the contribution of the female role in the sector, as it provides different inputs for future research and analysis. The main implication of the paper is to advance knowledge and practice on the role of women in the economy and on the contribution of female entrepreneurs to the growth of the country, focusing on empirical researches, theoretical developments, practice and current issues. Taking into account that female entrepreneurship is considered central to the development of economies, the deepening of knowledge on how female entrepreneurs manage relationships – both internally and externally – in their business can help improve policies aimed at promoting the participation of women entrepreneurs in the economy

Genome-wide association analysis in dilated cardiomyopathy reveals two new players in systolic heart failure on chromosomes 3p25.1 and 22q11.23

Aims  Our objective was to better understand the genetic bases of dilated cardiomyopathy (DCM), a leading cause of systolic heart failure. Methods and results  We conducted the largest genome-wide association study performed so far in DCM, with 2719 cases and 4440 controls in the discovery population. We identified and replicated two new DCM-associated loci on chromosome 3p25.1 [lead single-nucleotide polymorphism (SNP) rs62232870, P = 8.7 × 10−11 and 7.7 × 10−4 in the discovery and replication steps, respectively] and chromosome 22q11.23 (lead SNP rs7284877, P = 3.3 × 10−8 and 1.4 × 10−3 in the discovery and replication steps, respectively), while confirming two previously identified DCM loci on chromosomes 10 and 1, BAG3 and HSPB7. A genetic risk score constructed from the number of risk alleles at these four DCM loci revealed a 3-fold increased risk of DCM for individuals with 8 risk alleles compared to individuals with 5 risk alleles (median of the referral population). In silico annotation and functional 4C-sequencing analyses on iPSC-derived cardiomyocytes identify SLC6A6 as the most likely DCM gene at the 3p25.1 locus. This gene encodes a taurine transporter whose involvement in myocardial dysfunction and DCM is supported by numerous observations in humans and animals. At the 22q11.23 locus, in silico and data mining annotations, and to a lesser extent functional analysis, strongly suggest SMARCB1 as the candidate culprit gene. Conclusion  This study provides a better understanding of the genetic architecture of DCM and sheds light on novel biological pathways underlying heart failure