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Hydrogen's contribution to a sustainable energy transformation requires intermittent storage technologies, e.g., underground hydrogen storage (UHS). Toward designing UHS sites, atomistic molecular dynamics (MD) simulations are used here to quantify thermodynamic and transport properties for confined aqueous H2. Slit-shaped pores of width 10 and 20 Šare carved out of kaolinite. Within these pores, water yields pronounced hydration layers. Molecular H2 distributes along these hydration layers, yielding solubilities up to ∼25 times those in the bulk. Hydrogen accumulates near the siloxane surface, where water density fluctuates significantly. On the contrary, a dense hydration layer forms on the gibbsite surface, which is, for the most part, depleted of H2. Although confinement reduces water mobility, the diffusion of aqueous H2 increases as the kaolinite pore width decreases, also a consequence of water density fluctuations. These results relate to H2 permeability in underground hydrogen storage sites.

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Per- and polyfluoroalkyl substances (PFAS) constitute a class of synthetic compounds with exceptional interfacial properties. Their widespread use in many industrial applications and consumer products, combined with their remarkable chemical and thermal stability, has led to their ubiquitous presence in environmental matrices, including surface water and groundwater. To replace PFAS with fluorine-free surfactants, it is necessary first to develop a deep molecular-level understanding of the mechanisms responsible for the exceptional properties of PFAS. For instance, it has been shown that fluorine-free surfactants with highly branched or methylated chains can achieve low surface tensions at air-water interfaces and can provide highly hydrophobic surface coatings. Although molecular simulations combined with experiments are promising for uncovering these mechanisms, the reliability of simulation results depends strongly on the accuracy of the force fields implemented. At the moment, atomistic force fields are not available to describe PFAS in a variety of environments. Ab initio methods could help fill this knowledge gap, but they are computationally demanding. As an alternative, ab initio calculations could be used to develop accurate force fields for atomistic simulations. In this work, a new algorithm is proposed, which, built from accurate ab initio calculations, yields force fields for perfluorinated sulfonic and perfluoroalkyl acids. The accuracy of the new force field was benchmarked against solvation free energy and interfacial tension data. The new force fields were then used to probe the interfacial behavior of the PFAS surfactants. The interfacial properties observed in our simulations were compared with those manifested by two branched fluorine-free surfactants. The good agreement achieved with experiments and ab initio calculations suggests that the proposed protocol could be implemented to study other perfluorinated substances and help in the design of fluorine-free surfactants for targeted applications.

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BACKGROUND: Traditionally, patients undergoing craniotomy were subject to extended hospital stays for intensive monitoring and management of potential complications. However, with the evolution of surgical methods, anesthesia, and postoperative protocols, the feasibility and interest in same-day discharge (SDD) are growing. This study aimed to evaluate whether same-day discharge is a safe and feasible approach in craniotomy through a meta-analysis of the available literature. METHODS: Following PRISMA guidelines, a comprehensive search was conducted across Medline, Embase, Cochrane, and Web of Science databases from inception to December 2023. Eligible studies comprised reports in English with a minimum of 4 patients who underwent craniotomies and were discharged with same-day discharge, whether single-arm or comparative with normal discharge. Single proportion analysis with 95 % confidence interval (CI) was used to pool the studies and Odds Ratio (OR) with 95 % CI was used to measure effects in comparative analysis. A random-effects model was adopted. Endpoints included success and failure of pre-planned same-day discharge, and postoperative complications throughout the hospital stay (until discharge), these complications were further categorized into major and minor complications. Also, need for reoperation, readmission within 24 h, readmission after 24 h, and mortality. RESULTS: Seven observational studies were included. Five studies were included in the single-arm analysis, comprising data from 715 patients. Four studies comprising 731 patients were included in the comparative analysis, of whom 233 were discharged on SDD, and 498 were discharged normally. The analysis revealed a success rate of 88 % (95 % CI, 83 %-94 %), readmission to the hospital within the initial 24 h rate of 2 % (95 % CI, 1 %-2 %), readmission after 24 h rate of 1 % (95 % CI, 0 %-2 %;), total postoperative complications until discharge rate of 2 % (95 % CI, 1 %-4 %), major complications rate of 0 % (95 % CI, 0 %-0 %), minor complications rate of 2 % (95 % CI, 1 %-4 %), and mortality rate of 0 % (95 % CI, 0 %-0 %). Comparative analysis for complications and mortality showed no difference between both approaches. CONCLUSION: This systematic review and meta-analysis identified that same-day discharge in craniotomy for selected patients, as well as for tumor resection craniotomies, is highly feasible and safe, with a high success rate, low failure, and reoperation rates. Moreover, for selected patients, no evidence of harm in same-day discharge was identified when compared with normal discharge. Consequently, same-day discharge may be considered a viable option, provided appropriate selection criteria are employed.

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This case report discusses a diagnosis of epicapsular stars during a routine ophthalmologic examination in an asymptomatic female patient aged 14 years.

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OBJECTIVE: To describe the peculiarities in imaging acquisition of fourteen patients with choroidal nevus using the Broad Line Fundus Imaging (BLFI) technology. METHODS: Single-center, retrospective, cross-sectional analysis. RESULTS: All images were acquired using the BLFI technology. We have found that choroidal nevus is undetectable in the blue channel (BC) (435-500 nm) and the green channel (GC) (500-585 nm). The only visible changes are related to the drusen, which appeared in BC and GC as light focal dots, correlated to the yellowish foci in the true-color image. On the red channel (RC) (585-640 nm), all lesions revealed the same pattern: a well-defined dark spot, with enhanced contrast, allowing the better visualization, measuring, and characterization of the nevus when compared with the other color channels, including the true-color imaging. CONCLUSION: BLFI application in choroidal nevus might be helpful at presentation, refining the diagnostic reliability, and monitoring, as it allows for better detection of alterations in the lesions. The peculiarities of the choroidal nevus are better assessed when using the RC due to its longer wavelength and deeper penetration in the retina and choroid.

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ABSTRACT Purpose: This study aimed to assess and interpret how vitreoretinal surgeons use surgical videos available on social media as complementary learning tools to improve, review, or update their abilities, considering their different levels of expertise. Methods: In this cross-sectional survey, an online survey was sent to vitreoretinal specialists and fellows. Results: This survey included 258 participants, of whom 53.88% had been in practice for >10 years (senior surgeons), 29.07% between 4 and 10 years (young surgeons), and 17.05% for <3 years (surgeons in training). Retinal surgical videos available on social media were used by 98.84% of the participants (95% confidence interval, 97.52%-100%). YouTube (91%) was the most common source of videos, and surgeons in training watched more videos on YouTube than senior surgeons. Regarding the preferred method when preparing for a procedure, 49.80% of the participants watched surgical videos available on social media, 26.27% preferred to "consult colleagues", and 18.82% preferred to seek information in scientific articles. Participants valued the most the "image quality" (88%) and presence of "surgical tips and tricks" (85%). Conclusion: Surgical videos can provide benefits in acquiring strategic skills, such as decision-making, surgical planning, and situational awareness. Retina surgeons used them as teaching aids regardless of their level of expertise, despite being relatively more valuable to surgeons in training or young surgeons.

RESUMO Objetivo: Avaliar e interpretar como os cirurgiões vitreorretinianos utilizam os vídeos cirúrgicos disponíveis nas mídias sociais como ferramentas complementares de aprendizagem para melhorar, revisar ou atualizar suas habilidades, considerando seus diferentes níveis de especialização. Métodos: Nesta pesquisa transversal, um survey online foi enviado à especialistas e aprendizes na área vítreo-retiniana. Resultados: Esta pesquisa incluiu 258 participantes, dos quais 53,88% atuavam há mais de 10 anos (cirurgiões seniores), 29,07% entre 4 e 10 anos (cirurgiões jovens) e 17,05% há menos de 3 anos (cirurgiões em treinamento). Vídeos cirúrgicos de retina nas mídias sociais foram usados por 98,84% dos participantes (intervalo de confiança de 95%, 97,52%-100%). A fonte mais comum de acesso aos vídeos foi o YouTube (91%), e o grupo de cirurgiões com menos de 3 anos de experiência assistiu mais vídeos no YouTube em comparação aos cirurgiões seniores. Assistir a vídeos cirúrgicos nas redes sociais foi o método preferido na preparação para um procedimento para 49,80% dos participantes versus 26,27% que preferiram "consultar colegas" e 18,82% que preferiram buscar informações em artigos científicos. A "qualidade de imagem" (88%) e a presença de "dicas e truques cirúrgicos" (85%) foram as características dos vídeos mais valorizadas pelos participantes. Conclusão: O uso de vídeos cirúrgicos pode trazer benefícios na aquisição de habilidades estratégicas, como tomada de decisão, planejamento cirúrgico e consciência situacional. Sua aplicação como auxiliar de ensino foi utilizada por cirurgiões de retina independentemente de seu nível de especialização, apesar de ser relativamente mais valioso para cirurgiões em formação ou com menos de 10 anos de experiência.

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PURPOSE: To assess telementoring as a complementary tool for surgical training of a scleral fixation technique. DESIGN: Randomized, controlled, two-arm, blinded clinical trial. METHODS: Using a 3D visualization system, 132 participants were randomized in order of enrollment into traditional face-to-face mentoring (n = 66) and telementoring (n = 66). A single surgeon mentored all participants in the 2 groups. The procedure was performed in a model suitable for training in intraocular lens fixation SimulEYE® (INSEYET, WESTLAKE VILLAGE, CA, USA). In the telementoring group, the images captured on a local computer were sent to a second computer located in another room through a teleconferencing platform in real-time. Nine steps of the recorded procedure were evaluated and scored by two masked independent surgeons experienced in the technique. MAIN OUTCOMES MEASURES: The primary outcomes evaluated were the global score (the sum of each score on the rubric), surgical failure, and surgical time (in seconds). RESULTS: Surgical success was achieved in 98.5% in the face-to-face group and in 95.5% in the telementoring group (p-value = 0.619). Minimal technical problems were reported in 8 procedures in the telementoring group (12%), without interfering with the surgical result, and completion of the procedure. CONCLUSIONS: Telementoring is an encouraging educational tool that can overcome geographical barriers to ease the transfer of abilities and knowledge. We lack evidence in terms of group differences for superiority comparing face-to-face and telementoring, in addition to presenting comparable results regarding surgical success and failure. More studies are needed to explore the impact of telementoring in other ophthalmological surgeries. TRIAL REGISTRATION: The Federal University of São Paulo institution's Research Ethics Committee reviewed and approved this study protocol (approval number, 5.383.484).

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AIMS: To identify predictive factors of birth weight (BW) of newborns of women with pregestational diabetes mellitus (DM). METHODS: Retrospective observational study with data from pregnant women who started prenatal nutritional monitoring up to 28 weeks, single pregnancy, and BW information. Quantitative variables were analyzed, and mean and standard deviation (SD) measures or medians and interquartile ranges (IQR) were calculated. Predictive factors were identified using multivariate linear regression. RESULTS: Eighty-six pregnant women were analyzed, 50% were diagnosed with type 1 DM, 46.5% with type 2 DM, and 3.5% with unclassified DM; 41% were mixed black and white, 35.6% had overweight and 33.3% had pregestational obesity. The mean BW was 3313.93 g (SD = 696.08). The predictive factors identified were: gestational weight gain (GWG) at the 3rd trimester (ß=60.42; p = 0.04), and gestational age at delivery (ß=194.03; p < 0.001); adjusted by time of diagnosis of DM (p = 0.07) and 1st-trimester glycated hemoglobin (p = 0.71). CONCLUSION: The best predictors of BW were gestational age at birth and maternal anthropometric gestational characteristics, which are modifiable variables. The results may contribute to a review of the prenatal routines of pregnant women with DM.

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Hypertensive disorders of pregnancy (HDP) are a leading cause of maternal and perinatal morbimortality. Dietetic, phenotypic, and genotypic factors influencing HDP were analyzed during a nutrigenetic trial in Rio de Janeiro, Brazil (2016-2020). Pregnant women with pregestational diabetes mellitus (n = 70) were randomly assigned to a traditional or DASH diet group. Systolic blood pressure (SBP) and diastolic blood pressure (DBP) were measured during prenatal visits and HDP were diagnosed using international criteria. Phenotypic data were obtained from medical records and personal interviews. Genotyping for FTO and ADRB2 polymorphisms used RT-PCR. Linear mixed-effect models and time-to-event analyses were performed. The variables with significant effect on the risk for progression to HDP were: black skin color (adjusted hazard ratio [aHR] 8.63, p = 0.01), preeclampsia in previous pregnancy (aHR 11.66, p < 0.01), SBP ≥ 114 mmHg in the third trimester (aHR 5.56, p 0.04), DBP ≥ 70 mmHg in the first trimester (aHR 70.15, p = 0.03), mean blood pressure > 100 mmHg (aHR 18.42, p = 0.03), and HbA1c ≥ 6.41% in the third trimester (aHR 4.76, p = 0.03). Dietetic and genotypic features had no significant effect on the outcome, although there was limited statistical power to test both.

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PURPOSE: This study aimed to assess and interpret how vitreoretinal surgeons use surgical videos available on social media as complementary learning tools to improve, review, or update their abilities, considering their different levels of expertise. METHODS: In this cross-sectional survey, an online survey was sent to vitreoretinal specialists and fellows. RESULTS: This survey included 258 participants, of whom 53.88% had been in practice for >10 years (senior surgeons), 29.07% between 4 and 10 years (young surgeons), and 17.05% for <3 years (surgeons in training). Retinal surgical videos available on social media were used by 98.84% of the participants (95% confidence interval, 97.52%-100%). YouTube (91%) was the most common source of videos, and surgeons in training watched more videos on YouTube than senior surgeons. Regarding the preferred method when preparing for a procedure, 49.80% of the participants watched surgical videos available on social media, 26.27% preferred to "consult colleagues", and 18.82% preferred to seek information in scientific articles. Participants valued the most the "image quality" (88%) and presence of "surgical tips and tricks" (85%). CONCLUSION: Surgical videos can provide benefits in acquiring strategic skills, such as decision-making, surgical planning, and situational awareness. Retina surgeons used them as teaching aids regardless of their level of expertise, despite being relatively more valuable to surgeons in training or young surgeons.

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Surfactants are used in many fields of the chemical industry in a wide range of applications. Generally, surfactants on water/oil interfaces reduce interfacial tension, enabling the formation of emulsions or providing greater stability to the emulsion formed. Although molecular dynamics has been extensively used and has achieved remarkable success in describing thermodynamic and molecular properties of systems with surface-active compounds, the traditional molecular simulation force fields considerably constrain the system size and the time scale of simulations. Here, we propose a coarse-grained model of polysorbate 80, a nonionic surfactant commercially known as Tween-80. Based on the proposed coarse-grained model, we evaluate the influence of the more internal ethylene oxide chain on the properties of the water/Tween-80/decane system. We verify with the simulation results that the model can reproduce the expected decrease in interfacial tension as the surfactant quantity increases in the simulations. Furthermore, we observe changes in the surfactant orientation as their quantity in the interface increases, indicating a preferential orientation for these molecules in the adsorption layer. We also assessed the partition coefficient of the surfactant between the two bulk phases by performing free energy calculations, which showed a higher affinity of Tween-80 surfactants with the water phase.

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This case report discusses the use of blue-light channel imaging as an alternative to fluorescein angiography to evaluate the extent of retinal nonperfusion due to vein occlusion.

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INTRODUCTION: We describe characteristic findings on multimodal evaluation and the features of hemorrhage within a foveal cystoid space in a patient presenting cystoid macular edema secondary to Branch Retinal Vein Occlusion (BRVO). CASE DESCRIPTION: We report a case of a 64-year-old diabetic male patient presenting gradual blurry vision in the left eye. Fundoscopic findings were suggestive of BRVO, such as hard exudates and mild venous engorgement superotemporally and diffuse macular intraretinal hemorrhages. In the foveal area, there was cystoid edema with blood-fluid level (BFL) inside one of the cystoid spaces. Retina multimodal evaluation, including color, blue filter, and red-free fundus photography, fluorescein angiography, fundus autofluorescence, and spectral-domain optical coherence tomography (SD-OCT) B and C scan imaging, confirmed blood within foveal cystoid space. The patient underwent antiangiogenic therapy with significant improvement of macular edema and reduction of the cystoid space after 3 months. In addition, there was a resolution of visual symptoms. The cystoid space previously partially filled with blood, persisted, despite presenting smaller volume and medium reflectivity in the SD-OCT. CONCLUSIONS: Multimodal evaluation of blood-fluid level within foveal cystoid space in patients with BRVO has not been described previously. Identification of this sign may support the diagnosis of retinal vein occlusion in doubtful cases and further studies must be carried out to establish if the presence of BFL correlates with visual outcomes.

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Introdução: esta pesquisa parte das grandes mudanças que as práticas sociais sofreram com a pandemia de Covid-19. Houve o abandono da presença física como forma de convivência e o aumento nas mediações a partir das telas. Objetivo: investigar em que medida o aumento da utilização das TICs impactou o processo de formação acadêmica e o lazer dos estudantes de Educação Física da UFOP. Metodologia: abordagem quali-quanti que utilizou como instrumento de pesquisa o google formulários e para o tratamento dos dados a análise de conteúdo. Resultados e discussão: verificou-se desmotivação e certa dificuldade dos alunos em seguir a formação dentro da organização acadêmica virtualizada; aumento da autonomia e da pró-atividade em busca de conhecimento; a ausência do convívio presencial coletivo foi a transformação mais sentida no lazer e a necessidade de permanecer em casa provocou mudanças e adequações nas formas de fruições dos lazeres. O impacto na formação e nos lazeres apresentou maior intensidade nos primeiros meses da pandemia, porém as consequências no equilíbrio da saúde física e mental aumentaram com o decorrer do tempo. Considerações finais: por fim, aponta-se que houve um aumento exponencial no tempo diário em ambiente virtual, passando a vida a ser mediada pela tela.

Introduction: this research starts from the great changes that social practices have undergone with the Covid-19 pandemic. There was the abandonment of physical presence as a form of coexistence and the increase in mediations from the screens. The objective of the research was to investigate to what extent the increase in the use of ICTs impacted the process of academic formation and the leisure of Physical Education students at UFOP. Methodology: the quali-quanti approach methodology used google forms as a research tool and content analysis for data processing. Results and discussion: As a result, it was found: lack of motivation and some difficulty for students to follow their training within the virtualized academic organization; increased autonomy and pro-activity in the search for knowledge; the absence of face-to-face collective interaction was the most felt transformation in leisure and the need to stay at home provoked changes and adaptations in the forms of enjoyment of leisure. The impact on training and leisure was more intense in the first months of the pandemic, but the consequences on the balance of physical and mental health increased over time. Final considerations: Finally, it is pointed out that there was an exponential increase in daily time in a virtual environment, with life being mediated by the screen.

Introdución: esta investigación parte de los grandes cambios que han sufrido las prácticas sociales con la pandemia del Covid-19. Se abandonó la presencia física como forma de convivencia y el aumento de las mediaciones desde las pantallas. El objetivo de la investigación fue investigar en qué medida el aumento en el uso de las TIC impactó en el proceso de formación académica y el ocio de los estudiantes de Educación Física de la UFOP. La metodología de enfoque quali-quanti utilizó formularios de Google como herramienta de investigación y análisis de contenido para el procesamiento de datos. Resultados y discusión: falta de motivación y cierta dificultad de los estudiantes para seguir su formación dentro de la organización académica virtualizada; mayor autonomía y proactividad en la búsqueda del conocimiento; la ausencia de interacción colectiva cara a cara fue la transformación más sentida en el ocio y la necesidad de quedarse en casa provocó cambios y adaptaciones en las formas de disfrute del ocio. El impacto sobre el entrenamiento y el ocio fue más intenso en los primeros meses de la pandemia, pero las consecuencias sobre el equilibrio de la salud física y mental aumentaron con el tiempo. Consideraciones finales: finalmente, se señala que hubo un aumento exponencial del tiempo diario en el entorno virtual, siendo la vida mediada por la pantalla.

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BACKGROUND: To describe the anatomical and functional outcomes and late complications in patients who developed inferior proliferative vitreoretinopathy (PVR) in silicone oil-filled eyes and who required reoperation with large inferior retinectomy. METHODS: This is a single-center, retrospective, interventional case series analysis. The study involved 18 individuals with tractional retinal re-detachment due to PVR development inferiorly in eyes who had undergone prior pars plana vitrectomy and silicone oil as a tamponade. All patients included in the study underwent secondary surgery with large inferior retinectomy (from 120° to 270°) and silicone oil filling. RESULTS: The mean follow-up period was 44.0 ± 31.5 (± SD) months (range: 4 to 96 months. The anatomical success, defined as the complete reattachment of the retina until the last follow-up, was observed in 88.9% of the cases. The postoperative visual acuity ranged from 20/100 to hand motion at 60 cm. Only two cases (11.1%) did not achieve anatomical success at the last follow-up due to recurrent PVR and retinal re-detachment (one including hypotony). All of the patients were pseudophakic. The PVR grade, as well as the presence of PVR prior to primary surgery, showed no statistical correlation with BCVA, the extent of retinectomies, and final macular status. There was a statistically significant correlation between "Final BCVA" and "Initial BCVA" (r = 0.654) and between "Final BCVA" and "Extent of Retinectomy" (r = 0.615). CONCLUSIONS: Reoperation in eyes filled with silicone oil may be required when PVR is developed. Secondary surgery in these cases with large inferior retinectomy and silicone oil implantation may reach good anatomical success with low rates of late complications, besides improving visual acuity. A better BCVA at the time of re-RD diagnosis and cases of retinectomies with greater extensions showed a positive correlation with better functional outcomes. Trial registration Research Ethics Committee of the Suel Abujamra Institute reviewed and approved this study protocol (approval number, 5.404.961).

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Carbapenem-resistant Klebsiella pneumoniae has become a public health problem with therapeutic limitations and high mortality associated with comorbidities. Methods: This is a systematic review and meta-analysis with a search in PubMed, SciELO, and Lilacs. Ten articles were selected, considering cohort, case-control, and cross-sectional studies. Tests for proportions and relative risk of mortality were performed, considering a 5% threshold for significance. Statistical analyses were performe dusing Rstudio® software, version 4.0.2 of Ross Ihaka and Robert Genleman in Auckland, New Zealand. Results: Klebsiella pneumoniae, associated with chronic kidney disease, was responsible for 26%/258 deaths, chronic lung disease 28%/169, diabetes 31%/185, liver disease 15%/262, and heart disease 51%/262 deaths. Carbapenem-resistant Klebsiella pneumoniae associated with chronic kidney disease was responsible for 49%/83 deaths, with diabetes 29%/73, and with liver disease 33%/73 deaths. The risk of death from carbapenem-resistant Klebsiella pneumoniae was twice as high as the number of deaths associated with carbapenem-sensitive Klebsiella pneumoniae, RR = 2.07 (p < 0.00001). Conclusions: The present study showed an increase in mortality from carbapenem-resistant Klebsiella pneumoniae when associated with comorbidities.

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PRCIS: We investigate the efficacy of triple-fixed-combination of bimatoprost/brimonidine/timolol once and twice a day, demonstrating higher intraocular pressure reduction with once-a-day use, and discuss possible implications based on previous literature. PURPOSE: The purpose of this study was to compare the efficacy of a fixed combination bimatoprost-timolol-brimonidine (Triplenex) instilled once-daily with twice-daily in primary open angle glaucoma. PATIENTS AND METHODS: A randomized clinical trial at a public eye care institution. Thirty patients with primary open angle glaucoma were followed up for 3 months. The right and left eyes of these patients were randomly assigned to once-daily (10:00 pm ) or twice-daily (10:00 am ; 10:00 pm ) regimens of fixed combination bimatoprost-timolol-brimonidine. Intraocular pressure peaks were obtained with the water drinking test before the introduction of this medication (basal WDT0), 1 month (WDT1), 2 months (WDT2), and 3 months (WDT3) after starting the use of the fixed combination of bimatoprost/timolol/brimonidine (Triplenex). Variation from peak intraocular pressure at WDT3 to peak at WDT0 was compared within groups of 2 versus once-daily regimen. RESULTS: Sixty eyes of 30 patients (age: 70.67±9.70 y) were included in this study. Baseline clinical characteristics were comparable between groups. The mean reduction in peak intraocular pressure from WDT0 to WDT3 was 6.1±6.1 mm Hg (30.5%) in the eyes receiving 1 drop per day and 4.3±5.7 mm Hg (21.5%) in the eyes receiving 2 drops per day ( P =0.023). Mean reduction in peak intraocular pressure considering all WDT was also higher in the group with once-a-day treatment (5.90±6.03 vs. 4.46±4.28 mm Hg, P =0.006). CONCLUSION: Fixed combination of bimatoprost 0.01%, brimonidine tartrate 0.15%, and timolol maleate 0.5% once-a-day is more effective in reducing peak intraocular pressure as measured by the WDT than twice-a-day dosing.

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Solvate ionic liquids (ILs) are promising candidates for several applications due to their stability, high coulombic efficiency, and low volatility. In this work, we investigate the solvation of lithium-bistriflimide by different glycerol-derived triether solvents, using molecular dynamics simulations. Very strong interactions between Li+ and the solvent oxygen sites are found, leading to significant conformational changes in the solvent. By comparing the conformation of the neat solvents with their IL mixtures at different concentrations and temperatures, we find that the presence of Li+ induces a distinct crown-like structure in the solvent molecules. The Li+ cations and the surrounding solvent form a podand complex, which is stable even at elevated temperatures. These glycerol-derived solvents exhibit distinct interactions with Li+ cations which may be exploited in electrolytic applications or lithium recovery processes.

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