The effect of curcumin supplementation on circulating adiponectin and leptin concentration in adults: a GRADE-assessed systematic review and meta-analysis of randomised controlled trials.

Curcumin is a phytocompound found in the root of turmeric, a common herbal ingredient in many Asian cuisines. The compound contains anti-inflammatory activity, which is mediated through an upregulation of adiponectin and reduction of leptin. Results of randomised controlled trials (RCT) have shown that the effects of curcumin on adipokines are conflicting. Therefore, the current systematic review and meta-analysis of RCT were conducted with the aim of elucidating the role of curcumin supplementation on serum adiponectin and leptin. The search included PubMed, Embase, Cochrane Library, Scopus, Web of Science and Google Scholar from inception to August 2023. For net changes in adipokines, standardised mean differences (SMD) were calculated using random effects models. Thirteen RCT with fourteen treatment arms were eligible for inclusion in this meta-analysis. Curcumin supplementation was effective in increasing serum adiponectin (SMD = 0·86, 95 % CI (0·33, 1·39), P < 0·001; I2 = 93·1 %, P < 0·001) and reducing serum leptin (SMD = -1·42, 95 % CI (-2·29, -0·54), P < 0·001; I2 = 94·7 %, P < 0·001). In conclusion, curcumin supplementation significantly increased circulating adiponectin and decreased leptin levels in adults.

Management of ectopic variceal bleeding with transjugular intrahepatic portosystemic shunt: a systematic review of case reports.

Ectopic varices account for 5% of variceal bleedings and occur outside the gastro-esophageal region. This review evaluates the efficacy of transjugular intrahepatic portosystemic shunt (TIPS) for ectopic variceal management. A comprehensive search through PubMed, Scopus, Web of Science, and Embase was conducted until January 16, 2023, using relevant keywords. Case reports and case series with fewer than 10 patients on TIPS for ectopic variceal management were included. The quality assessment followed the Joanna Briggs Institute checklist for case reports. This systematic review evaluated 43 studies involving 50 patients with ectopic varices undergoing TIPS. Patients had a mean age of 54.3 years, half were female, and two were pregnant. Alcoholic liver disease (48%) and hepatitis C infection (26%) were common causes of portal hypertension. Ascites and splenomegaly were reported in 32% and 28% of the patients, respectively. Rectal, oral, and stomal variceal bleeding accounted for 62%, 16%, and 22% of the patients, respectively. Ectopic varices were mainly located in the duodenum (28%) and rectum (26%) regions. Complications affected 42% of the patients, re-bleeding in eleven and hepatic encephalopathy in seven. The follow-up lasted 12 months on average, and finally, 5 received a liver transplant. Mortality post-TIPS was 18%. Despite complications and a notable mortality rate, favorable outcomes were observed in almost half of the patients with ectopic variceal bleeding managed with TIPS. Further research is warranted to refine strategies and improve patient outcomes.

Computational Framework Combining Quantum Mechanics, Molecular Dynamics, and Deep Neural Networks to Evaluate the Intrinsic Properties of Materials.

The design and evaluation of future nanomaterials with specific properties is a challenging task as the current traditional methods rely on trial and error approaches that are time-consuming and expensive. On the computational front, design tools such as molecular dynamics (MD) simulations help us reduce the costs and times. However, nonbonded potential parameters, the key input parameters for an MD simulation, are usually not available for designing and studying new materials. Resolving this, quantum mechanics (QM) calculations could be used to evaluate the system's energy as a function of the nonbonded distances, and the resulting data set could be fit to a generic potential equation to obtain the fitting constants (potential parameters). However, fitting this massive data set containing thousands of unknown parameters using traditional mathematical formulations is not feasible. Hence, most computational frameworks in the literature utilize several simplifications, leading to a severe loss of accuracy. Addressing this deficiency, in this work, we propose a multi-scale framework that couples QM calculations and MD with advanced deep neural networks to determine the potential parameters. This advanced framework has been extensively validated by employing it to predict properties such as the density, boiling point, and melting point of five different types of molecules that are well-understood, namely, the polar molecule H2O, ionic compound LiPF6, ethanol (C2H5OH), long-chain molecule C8H18, and the complex molecular system ethylene carbonate (EC).

Female high school students' knowledge and attitude toward breast cancer.

BACKGROUND: Breast cancer is the most common cancer among women. Even though early detection and diagnosis of this disease can reduce mortality considerably, several studies have shown that more than 92% of women are unaware of the risk factors for breast cancer and of breast cancer screening tests. The simultaneous promotion of screening and provision of education can increase community health and reduce medical costs, and students can play a leading role in informing and educating people in society. AIM: The present study aims to examine the level of knowledge and attitude of female students in senior high schools in Fasa regarding breast cancer screening. METHODS: In this cross-sectional study, the random sampling method was applied to survey 350 female high school students, only 311 of whom completed the study. Questionnaires were completed in girls' high schools, and the data was analyzed by SPSS Software, Version 25. RESULTS: The results revealed that more than 87% of students were unaware or had incorrect information regarding breast cancer screening. The link between the type of breast cancer information sources and students' general knowledge was significant. Most students were aware of the risk of breast cancer, but they were uninformed of its symptoms, risk factors, and prevention strategies, and students with a family history of breast cancer had a higher score in terms of mammography knowledge than students with no family history of breast cancer, although this difference was not significant (mean ± standard deviation = 0.94 ± 0.90 vs. 0.67 ± 0.81, p = 0.19). CONCLUSION: The level of awareness and attitude of Fasa high school girls regarding breast cancer and screening methods is not acceptable. Therefore, it is recommended that educational programs be implemented to increase the awareness of students in schools, so that the number of screenings increases with the institutionalization of this information. Likewise, by transferring information through students to their families, the level of awareness in the whole society will hopefully increase as well.

Prediction and interpretation of rare missense variant in OTOG associated with hearing loss.

OTOG encodes for otogelin, a component of the tectorial membrane. This gene is associated with nonprogressive mild-to-moderate hearing loss. However, no studies have yet identified the association between OTOG variation and severe-to-profound hearing loss. Therefore, to address this issue, a family-based whole-exome sequencing strategy (WES) was carried out. Two unrelated Iranian families with non-syndromic hearing loss were identified, and WES was conducted on one selected candidate from each family. As a result, a rare homozygous missense variant, OTOG (c.C2383T:p.R795C), was detected in both of the subjected probands, and segregation analysis confirmed the c.C2383T variant in seven cases of severe-to-profound hearing loss. Additionally, the results from the protein modeling demonstrated that the altered position of a few disulfide bonds in the TIL domain may have a deleterious impact on protein stability and normal functionality. In conclusion, it seems that the homozygosity of the OTOG c.C2383T mutation sheds light on hearing loss pathobiology. Nevertheless, further studies are required to unravel the precise function of OTOG mutation, which is potentially associated with severe-to-profound hearing loss.

Evaluating the effect of an educational program on increasing cervical cancer screening behavior among women in Fasa, Iran.

BACKGROUND: Cervical cancer is the second most common cancer and the fifth deadliest cancer among women in Iran. Educational interventions based on the proper behavior promoting models can lead to early diagnosis of cervical cancer.This study aimed to investigate the effects of educational intervention on performing Pap smear tests based on the Theory of Planned Behavior among women living in Fasa, Iran. METHODS: A cross-sectional study was conducted on 700 participants. Thereafter, the educational intervention based on the results of cross-sectional study was conducted in a workshop form for 50 women as the intervention group and 50 women as the control group. Afterward, the data were entered into the SPSS statistical software and then analyzed via logistic regressions analysis, paired t test, independent t test, chi-square test, and McNemar test. RESULT: According to the results, 45.7% of the patients had a history of performing a Pap smear test, and 20.7% of them regularly performed this test. The knowledge, attitude, subjective norms, and perceived behavioral control were the predictors of intention and behavior of Pap smear test among the women (P < 0.05). These components accounted for 57.4% and 31.6% of the intention and behavior variances, respectively. After the intervention, a significant increase was observed in the means of attitude, subjective norms, and perceived behavioral control in the intervention group compared to the control group. The results reveal no significant difference between these two groups regarding the behavioral intention (p = 0.41) and performance of the Pap smear test (p = 0.583). The number of the participants undergone the Pap smear test has increased from 10 to 26 in the intervention group by passing 3 months from the intervention. The results of McNemar test indicated that this difference was statistically significant. CONCLUSION: The results indicated an increase in the women's performance of the Pap smear screening test by appropriate planning, provision of educational packages based on the women's needs, and using effective subjective norms. TRIAL REGISTRATION: Current Controlled Trials IRCT20160830029608N3:12/31/2018. "Retrospectively registered".

Neuroprotective effect of wild lowbush blueberry (Vaccinium angustifolium) on global cerebral ischemia/reperfusion injury in rats: Downregulation of iNOS/TNF-α and upregulation of miR-146a/miR-21 expression.

This study aims to investigate the neuroprotective effect of wild lowbush blueberry on CIRI in rats. Accordingly, CIRI and reperfusion were induced in rats for 60 min and 24 h, respectively. Then, the mechanisms of the neuroprotective effects of BBE were investigated in the injury through evaluating miR-146a, miR-21, and their targets in a CIRI rat model. After that, the BBE (30, 60, and 120 mg/kg b.wt) was intraperitoneally injected for 14 days, then CIRI was induced by BCCAO for 60 min for ischemic stroke and reperfusion for 24 h. Several parameters including the oxidative stress levels in the hippocampus and serum were measured 24 h after the CIRI. The findings showed that the BBE significantly decreased the levels of malondialdehyde (MDA) and nitric oxide (NO) and increased ferric ion reducing antioxidant power (FRAP) levels in the hippocampus and serum following the stroke. The BBE also maximized the miR-146a and miR-21 expressions and moderated iNOS and TNF-α expressions in the hippocampus. Likewise, the BBE enlarged the CA1 and CA3 domains of the post-stroke pyramidal cell layers of the hippocampus. Overall, the results revealed that BBE had potent neuroprotective efficacy against CIRI via the effective modulation of neuroinflammatory cascades and protected neurons against ischemic death.

The effects of exposure to different noise frequency patterns on blood pressure components and hypertension.

OBJECTIVE: Previous studies have indicated a significant association between exposure to noise and blood pressure. However, the effects of exposure to different noise frequency patterns on blood pressure components and hypertension (HTN) have been unknown. METHODS: We recruited a total of 518 eligible workers in this study. According to types of work (office and production-line), overall A-weighted equivalent sound pressure levels (8-h LAeq), and total 8-h LAeq at low (31.5, 63, and 125 Hz), medium (250, 500, and 1000 Hz), and high ( 2, 4, and 8 kHz) frequencies, we classified subjects into four categories, involving office workers (n = 214) exposed to overall 8-h LAeq < 65 dB and production-line workers, including medium noise exposure group (n = 81) exposed to overall 8-h LAeq < 78 dB that difference between the medium and high frequencies was less than 1 dB, high_A noise exposure group (n = 86) encountered to overall 8-h LAeq > 90 dB that the difference between the medium and high frequencies was less than 1 dB, and high B noise exposure group (n = 137) exposed to overall 8-h LAeq > 90 dB that the levels of noise at the high frequency were 10 dBA more than the medium frequency. The high A and high B groups were a little difference in total 8-h LAeq at the low and medium frequencies (≤ 3 dBA) and a wide difference at the high frequency (more than 10 dBA). The logistic regression models were applied to determine the odds of HTN among study groups. RESULTS: The significant difference was observed among study groups in the average of systolic blood pressure (SBP), pulse pressure (PP), mean arterial pressure (MAP), and the frequency of HTN (P < 0.05). Also, we found a significant difference in diastolic blood pressure DBP but at the levels of P < 0.10. The odds ratios (ORs) and 95% confidence intervals (CIs) of HTN according to the full adjusted model in the medium, high A, and high B groups compared with the office workers were estimated at 1.66(0.45, 6.10), 2.34(0.80, 6.89), and 4.02(1.63, 9.96), respectively. CONCLUSION: This study indicates noise frequency patterns may play a significant role in the association between noise and blood pressure. More studies are warranted to confirm our findings.

In-group biases and oculomotor responses: beyond simple approach motivation.

An in-group bias describes an individual's bias towards a group that they belong to. Previous studies suggest that in-group bias facilitates approach motor responses, but disrupts avoidance ones. Such motor biases are shown to be more robust when the out-group is threatening. We investigated whether, under controlled visual familiarity and complexity, in-group biases still promote pro-saccade and hinder anti-saccades oculomotor responses. Participants first learned to associate an in-group or out-group label with an arbitrary shape. They were then instructed to listen to the group-relevant auditory cue (name of own and a rival university) followed by one of the shapes. Half of the participants were instructed to look towards the visual target if it matched the preceding group-relevant auditory cue and to look away from it if it did not match. The other half of the participants received reversed instructions. This design allowed us to orthogonally manipulate the effect of in-group bias and cognitive control demand on oculomotor responses. Both pro- and anti-saccades were faster and more accurate following the in-group auditory cue. Independently, pro-saccades were performed better than anti-saccades, and match judgements were faster and more accurate than non-match judgements. Our findings indicate that under higher cognitive control demands individuals' oculomotor responses improved following the motivationally salient cue (in-group). Our findings have important implications for learning and cognitive control in a social context. As we included rival groups, our results might to some extent reflect the effects of out-group threat. Future studies could extend our findings using non-threatening out-groups instead.

Effect of burn sites (upper and lower body parts) and gender on extensive burns' mortality.

Our recent literature survey indicated a lack of clinical assessment of the influence of gender and site of burn injury on the outcome of patients with extensive burns. This report examines the effect of burn sites and gender on extensive burns' mortality. Data was gathered from 283 patients with burns larger than 65% of the total body surface area (TBSA) above the belt line or below the belt line; and without underlying diseases and inhalation burn injury. Patients were classified according to gender, site of injury (upper and lower body parts) and hospital stay period. Mortality rates of each category were then compared with each other. The hospital stay period in the female group was significantly higher compared with the male group (P<0.001) and the mortality rate among the female patients was higher compared with the male patients (P=0.004). Although the mortality rate in lower body part of the male group was significantly higher in comparison with the upper body part burn (P=0.001), there was no difference in mortality rate of upper versus lower body part in the female group. The mortality rate was generally higher among the female patients. Additionally, higher mortality rate was observed among male patients with lower body part burn compared with injuries of male patients with upper body part burn.

Correlates of sexual function in women with acute lumbar disc herniation in Iran: a cross-sectional study.

Evidence suggests that lumbar disc herniation (LDH) influences sexual function to a great deal. However, most existing studies have been conducted on men. Thus, the current study aimed to assess sexual function and its correlates in women with acute LDH. This descriptive cross-sectional study was conducted on 350 women of reproductive age with acute LDH in Fasa, Iran in 2023. The mean score of female sexual function was 21.33 (3.38). Almost 80% of women had sexual dysfunction. Women scored lower on sexual desire and the higher on lubrication. As the severity of LDH increased, arousal, lubrication and sexual pain score decreased and low back pain (LBP) score increased (p < 0.05). The number of sexual activities after disc herniation was significantly lower in the women with sexual dysfunction (p < 0.001). Regression analysis showed a significant association between sexual dysfunction and LBP intensity (OR = 1.13, CI 1.02-1.26, p = 0.01) and lumbar disc herniation intensity (OR = 2.22, CI 1.07-4.62, p = 0.03). Lumbar disc herniation (LDH) may significantly affect women's sexual function. Severity of low back pain and severity of lumbar disc herniation were found to be risk factors for sexual dysfunction in this population.

Risk of flare or relapse in patients with immune-mediated diseases following SARS-CoV-2 vaccination: a systematic review and meta-analysis.

BACKGROUND: Patients with autoimmune and immune-mediated diseases (AI-IMD) are at greater risk of COVID-19 infection; therefore, they should be prioritized in vaccination programs. However, there are concerns regarding the safety of COVID-19 vaccines in terms of disease relapse, flare, or exacerbation. In this study, we aimed to provide a more precise and reliable vision using systematic review and meta-analysis. METHODS: PubMed-MEDLINE, Embase, and Web of Science were searched for original articles reporting the relapse/flare in adult patients with AI-IMD between June 1, 2020 and September 25, 2022. Subgroup analysis and sensitivity analysis were conducted to investigate the sources of heterogeneity. Statistical analysis was performed using R software. RESULTS: A total of 134 observations of various AI-IMDs across 74 studies assessed the rate of relapse, flare, or exacerbation in AI-IMD patients. Accordingly, the crude overall prevalence of relapse, flare, or exacerbation was 6.28% (95% CI [4.78%; 7.95%], I2 = 97.6%), changing from 6.28% (I2 = 97.6%) to 6.24% (I2 = 65.1%) after removing the outliers. AI-IMD patients administering mRNA, vector-based, and inactive vaccines showed 8.13% ([5.6%; 11.03%], I2 = 98.1%), 0.32% ([0.0%; 4.03%], I2 = 93.5%), and 3.07% ([1.09%; 5.9%], I2 = 96.2%) relapse, flare, or exacerbation, respectively (p-value = 0.0086). In terms of disease category, nephrologic (26.66%) and hematologic (14.12%) disorders had the highest and dermatologic (4.81%) and neurologic (2.62%) disorders exhibited to have the lowest crude prevalence of relapse, flare, or exacerbation (p-value < 0.0001). CONCLUSION: The risk of flare/relapse/exacerbation in AI-IMD patients is found to be minimal, especially with vector-based vaccines. Vaccination against COVID-19 is recommended in this population.

Relationship between long non-coding RNAs and Hippo signaling pathway in gastrointestinal cancers; molecular mechanisms and clinical significance.

Long non-coding RNAs (lncRNAs) play a significant biological role in the regulation of various cellular processes such as cell proliferation, differentiation, apoptosis and migration. In various malignancies, lncRNAs interplay with some main cancer-associated signaling pathways, including the Hippo signaling pathway to regulate the various cellular processes. It has been revealed that the cross-talking between lncRNAs and Hippo signaling pathway involves in gastrointestinal (GI) cancers development and progression. Considering the clinical significance of these lncRNAs, they have also been introduced as potential biomarkers in diagnostic, prognostic and therapeutic strategies in GI cancers. Herein, we review the mechanisms of lncRNA-mediated regulation of Hippo signaling pathway and focus on the corresponding molecular mechanisms and clinical significance of these non-coding RNAs in GI cancers.

Epidemiological patterns and spatiotemporal analysis of cardiovascular disease mortality in Iran: Development of public health strategies and policies.

BACKGROUND: Cardiovascular diseases (CVD) stand out as the leading cause of mortality, and the mortality rate attributed to this disease is notably elevated in Iran. Consequently, dedicated studies on CVD become imperative. METHODS: This cross-sectional study utilized data from the death registration system of the Ministry of Health, Treatment and Medical Education of Iran. In this study, the statistical population of all people who died due to CVD in Iran were18,146, 21,945, and 24,352 individuals in the years 2017, 2018, and 2019, respectively. The primary objective is to conduct a spatiotemporal analysis of CVD mortality spatiotemporally using GIS-based methodologies. To achieve this, CVD mortality data at the township level for the years 2017, 2018, and 2019 in Iran are subjected to spatial statistical tests, including Anselin Local Moran's I and Hot Spot Analysis (Getis-Ord Gi*), as well as analytical techniques such as Mean Center (MC), (SD), and (GIS). RESULTS: The study identified a rising trend in cardiovascular disease-related deaths in Iran, reaching (46.36% females and 53.64 males), (45.39% females and 54.61% males) and (45.67% females and 54.33% males) individuals in the years 2017, 2018, and 2019, respectively. Throughout this period, the mortality rate was higher among men, with the elderly showing the highest mortality. Notably, distinct hotspots of cardiovascular disease mortality emerged in the western, southern, and eastern regions of Iran. These findings emphasize the importance of targeted interventions and further investigation into the contributing factors in these specific geographic areas. CONCLUSION: Geographic factors are identified as significant contributors to an elevated risk of cardiovascular disease mortality. Our study, shedding light on the spatial dynamics of the disease, offers valuable insights for decision-makers. The findings can contribute to the formulation of effective strategies and policies, aligning with a Holistic Cardiovascular Health Strategy, Gender-Based Healthcare Policies, and Spatial Planning and Environmental Policies.

Green preparation and characterization of AGC-ZM-2022 as a novel mesoporous silica material using palmitic acid as a natural template.

In this research project, the preparation of a novel mesoporous silica compound (AGC-ZM-2022) using a fatty acid as a template has been reported for the first time. This mesoporous silica compound was designed using palmitic acid as a template, which is one of the most common saturated fatty acids found in animals, plants, and microorganisms. AGC-ZM-2022 mesoporous silica was prepared using tetraethylorthosilicate as a silica source and palmitic acid as a template (instead of traditional templates) through the sol-gel method. The physical properties and structure of AGC-ZM-2022 were studied by FT-IR, SEM, XRD, TEM, and BET techniques.

Fe3O4@SiO2@KIT-6@2-ATP@CuI as a catalyst for hydration of benzonitriles and reduction of nitroarenes.

In this paper, a new type of magnetic mesoporous material (Fe3O4@SiO2@KIT-6@2-ATP@CuI) was designed and synthesized and its application in the synthesis of amides and anilines was investigated. The structure of Fe3O4@SiO2@KIT-6@2-ATP@CuI was characterized and identified using FTIR, SEM, XRD, TGA, BET, VSM, and ICP techniques. An external magnet can easily remove the synthesized catalyst from the reaction medium, and be reused in several consequence runs.

Estimating the Survival Rate in Glioblastoma Multiforme Patients who Received a Peptide Vaccine: A Systematic Review and Meta-analysis.

INTRODUCTION: Glioblastoma Multiforme (GBM) has a poor prognosis, with current treatments providing no advantage in terms of survival. Certain new immunotherapy methods, such as peptide vaccines, have been used in clinical trials. In this meta-analysis, the effectiveness of peptide vaccinations on the survival rate of GBM patients was studied. METHODS: A comprehensive search was carried out using three electronic databases: PubMed, Scopus, and ISI. The purpose of this research was to assess Overall Survival (OS). The pooled overall one-year and two-year survival rates in GBM with peptide vaccination were calculated using the general inverse variance technique as random effects hazard ratios (HRs). In the study, subgroups of countries were compared with each other. Japan had the highest one-year survival rate, and the US had the highest two-year survival rate. RESULTS: With 95% Confidence Intervals (CIs), the one-year OS rate in GBM patients treated with peptide vaccination increased significantly, but the two-year survival rate did not increase. As a result, while additional research is needed, it cannot be concluded that it is an effective therapy for GBM. CONCLUSION: Our study found that while peptide vaccination treatment did not increase second-year survival, it improved first-year survival. More research needs to be done to find effective vaccinebased treatments for GBM that can help patients survive longer.

Cancer stem cell-mediated drug resistance: A comprehensive gene expression profile analysis in breast cancer.

Breast cancer is the most frequently diagnosed malignancy in women and a major public health concern. In the current report, differential expression of the breast cancer resistance promoting genes with a focus on breast cancer stem cell related elements as well as the correlation of their mRNAs with various clinicopathologic characteristics, including molecular subtypes, tumor grade/stage, and methylation status, have been investigated using METABRIC and TCGA datasets. To achieve this goal, we downloaded gene expression data of breast cancer patients from TCGA and METABRIC. Then, statistical analyses were used to assess the correlation between the expression levels of stem cell related drug resistant genes and methylation status, tumor grades, various molecular subtypes, and some cancer hallmark gene sets such as immune evasion, metastasis, and angiogenesis. According to the results of this study, a number of stem cell related drug resistant genes are deregulated in breast cancer patients. Furthermore, we observe negative correlations between methylation of resistance genes and mRNA expression. There is a significant difference in the expression of resistance-promoting genes between different molecular subtypes. As mRNA expression and DNA methylation are clearly related, DNA methylation might be a mechanism that regulates these genes in breast cancer cells. As indicated by the differential expression of resistance-promoting genes among various breast cancer molecular subtypes, these genes may function differently in different subtypes of breast cancer. In conclusion, significant deregulation of resistance-promoting factors indicates that these genes may play a significant role in the development of breast cancer.

Design and synthesis of Fe3O4@SiO2@KIT-6@DTZ-Pd0 as a new and efficient mesoporous magnetic catalyst in carbon-carbon cross-coupling reactions.

In this paper, a new type of mesoporous material based on KIT-6 has been introduced. In this aim, magnetic Fe3O4 nanoparticles and mesoporous silica KIT-6 have been combined to obtain mesoporous MNPs. The prepared magnetic mesoporous catalyst has been applied in different carbon-carbon cross-coupling reactions including Mizoroki-Heck, Suzuki-Miyaura, and Stille reactions. This magnetic mesoporous compound is characterized by various techniques including FT-IR, BET, VSM, SEM, XRD, and TGA.

Multiscale Investigation of the Diffusion Mechanism within the Solid-Electrolyte Interface Layer: Coupling Quantum Mechanics, Molecular Dynamics, and Macroscale Mathematical Modeling.

The solid-electrolyte interface (SEI) layer has a critical role in Li-ion batteries' (LIBs) life span. The SEI layer, even in modern commercial LIBs, is responsible for more than 50% of capacity loss. Due to the inherent complexity in studying the SEI layer, many aspects of its performance and characteristics, including diffusion mechanisms in this layer, are unknown. As a result, most mathematical models use a constant value of the diffusion coefficient, instead of a variable formulation, to predict LIBs' properties and performance such as capacity fading and the SEI growth rate. In this work, by employing a multiscale investigation using a combination of quantum mechanics, molecular dynamics, and macroscale mathematical modeling, some equations are presented to evaluate the energy barrier against diffusion and the diffusion coefficient in different crystal structures in the inner section of the SEI layer. The equations are evaluated as a function of temperature and concentration and can be used to study the diffusion mechanism in the SEI layer. They can also be integrated with other mathematical models of LIBs to increase the accuracy of the latter.