An Overview on Transport Phenomena within Solid Electrolyte Interphase and Their Impact on the Performance and Durability of Lithium-Ion Batteries

The nature of the electrode–electrolyte interface has an impact on the performance and durability of lithium-ion batteries (LIBs). The initial electrolyte’s thermodynamic instability at the anode–electrolyte interface in LIBs results in the formation of a passivation layer, called solid electrolyte interphase (SEI). The initial dense and intact layer allows Li+ transport and restricts electron tunneling, thus preventing electrolyte decomposition and ensuring the electrochemical stability of a battery. However, the growth of this layer can reduce the availability of active lithium and electrolyte, and ultimately lead to an irreversible battery capacity fade. Investigating the transport phenomena of lithium ions within SEI is crucial for understanding its formation and growth. Nonetheless, accurately describing all relevant mechanisms is challenging due to its complex and multiscale nature. An overview of current computational efforts to study Li+ transport within SEI is given in this article, ranging from electronic/atomistic scale simulations to macroscopic models. The drawbacks and advantages of the proposed numerical approaches are summarized along with the obstacles that need to be overcome to obtain accurate experimental data, identified on the basis of the most recent literature evidence. We highlight collaboration gaps between modeling and experimental approaches, as well as the urgent need for new multiscale models, to gain a better understanding of such a crucial transport phenomenon

Assembling Biocompatible Polymers on Gold Nanoparticles: Toward a Rational Design of Particle Shape by Molecular Dynamics

Gold nanoparticles (AuNPs) have received great attention in a number of fields ranging from the energy sector to biomedical applications. As far as the latter is concerned, due to rapid renal clearance and a short lifetime in blood, AuNPs are often encapsulated in a poly(lactic-co-glycolic acid) (PLGA) matrix owing to its biocompatibility and biodegradability. A better understanding of the PLGA polymers on the AuNP surface is crucial to improve and optimize the above encapsulation process. In this study, we combine a number of computational approaches to explore the adsorption mechanisms of PLGA oligomers on a Au crystalline NP and to rationalize the PLGA coating process toward a more efficient design of the NP shape. Atomistic simulations supported by a recently developed unsupervised machine learning scheme show the temporal evolution and behavior of PLGA clusterization by tuning the oligomer concentration in aqueous solutions. Then, a detailed surface coverage analysis coupled with free energy landscape calculations sheds light on the anisotropic nature of PLGA adsorption onto the AuNP. Our results prove that the NP shape and topology may address and privilege specific sites of adsorption, such as the Au {1 1 1} crystal planes in selected NP samples. The modeling-based investigation suggested in this article offers a solid platform to guide the design of coated NPs

Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol

Lithium-ion batteries (LIBs) are crucial for the green economy, powering portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is vital for LIB operation, performance, and safety. SEI forms due to thermal instability at the anode-electrolyte interface, with electrolyte reduction products stabilizing it as an electrochemical buffer. This article aims to enhance the parametrization of the ReaxFF force field for accurate molecular dynamics (MD) simulations of SEI in LIBs. Focus is on Lithium Fluoride (LiF), an inorganic salt with favorable properties in the passivation layer. The protocol heavily relies on Python libraries for atomistic simulations, enabling robust automation of reparameterization steps. The proposed configurations and dataset enable the new ReaxFF to accurately represent the solid nature of LiF and improve mass transport property prediction in MD simulations. Optimized ReaxFF surpasses previous force fields by adjusting lithium diffusivity, resulting in a significant improvement in room temperature prediction by two orders of magnitude. However, our comprehensive investigation reveals ReaxFF's strong sensitivity to the training set, challenging its ability to interpolate the potential energy surface. Consequently, the current ReaxFF formulation is suitable for modeling specific phenomena by utilizing the proposed interactive reparameterization protocol and constructing a dataset. This work is an important step towards refining ReaxFF for precise reactive MD simulations, shedding light on challenges and limitations in force field parametrization. The demonstrated limitations underscore the potential for developing more advanced force fields through our interactive reparameterization protocol, enabling accurate and comprehensive MD simulations in the future.Comment: 56 pages, 8 figures (main) 21 figures (suppi

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Lithium-ion batteries (LIBs) have become an essential technology for the green economy transition, as they are widely used in portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is a key component for the correct operation, performance, and safety of LIBs. The SEI arises from the initial thermal metastability of the anode-electrolyte interface, and the resulting electrolyte reduction products stabilize the interface by forming an electrochemical buffer window. This article aims to make a first—but important—step towards enhancing the parametrization of a widely-used reactive force field (ReaxFF) for accurate molecular dynamics (MD) simulations of SEI components in LIBs. To this end, we focus on Lithium Fluoride (LiF), an inorganic salt of great interest due to its beneficial properties in the passivation layer. The protocol relies heavily on various Python libraries designed to work with atomistic simulations allowing robust automation of all the reparameterization steps. The proposed set of configurations, and the resulting dataset, allow the new ReaxFF to recover the solid nature of the inorganic salt and improve the mass transport properties prediction from MD simulation. The optimized ReaxFF surpasses the previously available force field by accurately adjusting the diffusivity of lithium in the solid lattice, resulting in a two-order-of-magnitude improvement in its prediction at room temperature. However, our comprehensive investigation of the simulation shows the strong sensitivity of the ReaxFF to the training set, making its ability to interpolate the potential energy surface challenging. Consequently, the current formulation of ReaxFF can be effectively employed to model specific and well-defined phenomena by utilizing the proposed interactive reparameterization protocol to construct the dataset. Overall, this work represents a significant initial step towards refining ReaxFF for precise reactive MD simulations, shedding light on the challenges and limitations of ReaxFF force field parametrization. The demonstrated limitations emphasize the potential for developing more versatile and advanced force fields to upscale ab initio simulation through our interactive reparameterization protocol, enabling more accurate and comprehensive MD simulations in the future

A pharmacoeconomic analysis from Italian guidelines for the management of prolactinomas

Background: Prolactinoma, the most common pituitary adenoma, is usually treated with dopamine agonist (DA) therapy like cabergoline. Surgery is second-line therapy, and radiotherapy is used if surgical treatment fails or in relapsing macroprolactinoma. Objective: This study aimed to provide economic evidence for the management of prolactinoma in Italy, using a cost-of-illness and cost-utility analysis that considered various treatment options, including cabergoline, bromocriptine, temozolomide, radiation therapy, and surgical strategies. Methods: The researchers conducted a systematic literature review for each research question on scientific data- bases and surveyed a panel of experts for each therapeutic procedure's specific drivers that contributed to its total cost. Results: The average cost of the first year of treatment was euro2,558.91 and euro3,287.40 for subjects with micro- prolactinoma and macroprolactinoma, respectively. Follow-up costs from the second to the fifth year after ini- tial treatment were euro798.13 and euro1,084.59 per year in both groups. Cabergoline had an adequate cost-utility profile, with an incremental cost-effectiveness ratio (ICER) of euro3,201.15 compared to bromocriptine, based on a willingness-to-pay of euro40,000 per quality-adjusted life year (QALY) in the reference economy. Endoscopic sur- gery was more cost-effective than cabergoline, with an ICER of euro44,846.64. Considering a willingness-to-pay of euro40,000/QALY, the baseline findings show cabergoline to have high cost utility and endoscopic surgery just a tad above that. Conclusions: Due to the favorable cost-utility profile and safety of surgical treatment, pituitary surgery should be considered more frequently as the initial therapeutic approach. This management choice could lead to better outcomes and an appropriate allocation of healthcare resources

Haemostatics in surgery and our experience in the enucleoresection of renal cell carcinoma

<p>Abstract</p> <p>Background</p> <p>30 patients, with T1 renal cell carcinomas (RCC) who underwent open enucleoresection of the tumour, were randomized to the use of a topical haemostatic agent (Floseal) or to an infrared-sapphire coagulator (ISC), to compare their efficacy in achieving haemostasis. Methods: Successful intra-operative haemostasis, intra- and post-operative bleeding, operative time, hospital discharge were evaluated.</p> <p>Results</p> <p>Statistically higher rates of successful haemostasis and shorter time-to-haemostasis (8,1 vs 12,9 min) were observed in the FloSeal group (p < 0.001 both). Patients operative time was not different between Group 1 vs 2 (58.7 ± 12 vs 62.4 ± 15; p > 0.05). The average blood loss during surgery was less (60 +/- 25.5 mL) for the FloSeal group than for the ISC group (85 +/- 40.5 mL) (p < 0.05). Postoperative blood loss was 25 +/- 5 mL and 40 +/- 45 mL for Floseal and ISC respectively, (p < 0.05). Length of the postoperative hospital discharge was 2.5 +/- 1.2 days for FloSeal group and 3.5 +/- 1.3 for the Group 2 (p < 0.05). No major immediate or delayed complications were observed in either Groups.</p> <p>Conclusions</p> <p>The use of Floseal and ISC offer a safe and efficacy haemostasis in the enucleoresection of RCC. Moreover, our results show a less intra-operative and post-operative blood loss as well as a shorter time to haemostasis of Floseal in respect to ISC.</p

Self-preferencing e platform dependency al vaglio del diritto antitrust (prospettive in applicazione del Digital Markets Act)

Il contributo esamina le condotte di self-preferencing poste in essere da gestori di piattaforme digitali di ricerca o di intermediazione, nel quadro della disciplina antitrust e delle norme europee dettate nel Digital Markets Act (DMA)

Greenwashing-related risks: analysis and future perspectives to tackle environmentalism as a form of virtue-signalling.

Companies are giving an increasing attention to the so-called ESG (Environmental, Social and Governance) criteria. Such policy change is a consequence of scientific warning about and environmental issues. If, on one hand, companies may play a significant role in tackling climate change, on the other hand, there is the possibility that their commitment to such criteria may turn out to be a mere façade, bound to crumble and to reveal itself only as a commercial strategy to enhance their reputation towards stakeholders. The same conclusion may be reached for financial operations, where it is essential to provide a clear and precise communication in order to guarantee capitals’ flow in green investments. This paper deals aims to give an overview on such phenomenon, the so-called greenwashing and the related risks, in particular with civil lawsuits, criminal and regulatory risks, even analyzing recent cases that show how harmful this phenomenon can be

Universal Access to Advanced Imaging and Healthcare Protection: UHC and Diagnostic Imaging

: Universal Health Coverage (UHC) is a set of principles adopted by the World Health Organization (WHO) aimed to guarantee access to primary care for the entire world population through a range of essential health services without neglecting the diagnostic aspect. Italy is one of the signatory states, which means that diagnostic services should be appropriated and exigible throughout the national territory equally. Our research analyzed and identified the main criticalities in terms of age, territorial distribution, and technological and health appropriateness of installed Computed Tomography (CT) needed to meet the principles of UHC. Data analyzed in our study were published by Assobiomedica at the end of 2016 and by COCIR, which included and investigated the installed fleet of diagnostic equipment in the Italian sanitary system and in various European countries. The 6th point of the Alma Ata Declaration defines the concept of "primary health care", which includes the importance of the diagnostic phase in the Italian health care system to provide Essential Levels of Assistance (LEA). It is clear from our studies that the technology at the national level is not adequate to satisfy the UHC principles or the European criteria, with negative effects on the diagnostic standards and on advanced screenings. This study conducted on the installed CTs in Italy at the end of 2016 confirms the persistence of progressive aging that has been recorded for several years in the health facilities of the country and suggests incentive policies for the replacement of obsolete equipment, which represent a form of investment rather than a cost, due to the nature of the expenditure itself, one-off and amortizable over time