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1.
Sci Rep ; 14(1): 19380, 2024 Aug 21.
Artigo em Inglês | MEDLINE | ID: mdl-39169214

RESUMO

Phase retrieval methods used in computer generated holograms such as Gerchberg-Saxton and gradient descent give results which are prone to noise and other defects. This work builds up on the idea of time-averaging multiple hologram frames, first introduced in methods like One-Step Phase-Retrieval and Adaptive One-Step Phase-Retrieval. The proposed technique called Multi-Frame Holograms Batched Optimization uses the L-BFGS optimization algorithm to simultaneously generate a batch of binary phase holograms which result in an average reconstructed image of improved fidelity and fast algorithmic convergence, both in the Fraunhoffer and the Fresnel regimes. The results are compared to One-Step Phase-Retrieval and Adaptive One-Step Phase-Retrieval in simulation and experimentally, proving the superiority of the proposed approach. This technique can be easily extended to other spatial modulation methods.

2.
Front Bioeng Biotechnol ; 12: 1451881, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39170064

RESUMO

Pneumococcal disease is caused by Streptococcus pneumoniae, including pneumonia, meningitis and sepsis. Capsular polysaccharides (CPSs) have been shown as effective antigens to stimulate protective immunity against pneumococcal disease. A major step in the production of pneumococcal vaccines is to prepare CPSs that meet strict quality standards in immunogenicity and safety. The major impurities come from bacterial proteins, nucleic acids and cell wall polysaccharides. Traditionally, the impurity level of refined CPSs is reduced by optimization of purification process. In this study, we investigated new aeration strategy and advanced sterilization methods by formaldehyde or ß-propiolactone (BPL) to increase the amount of soluble polysaccharide in fermentation supernatant and to prevent bacterial lysis during inactivation. Furthermore, we developed a simplified process for the CPS purification, which involves ultrafiltration and diafiltration, followed by acid and alcohol precipitation, and finally diafiltration and lyophilization to obtain pure polysaccharide. The CPSs prepared from formaldehyde and BPL sterilization contained significantly lower level of residual impurities compared to the refined CPSs obtained from traditional deoxycholate sterilization. Finally, we showed that this novel approach of CPS preparation can be scaled up for polysaccharide vaccine production.

3.
Heliyon ; 10(15): e35088, 2024 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-39170162

RESUMO

Luteal phase defect (LPD) is a common female reproductive endocrine defect,which is associated not only with certain diseases but also with the menstrual cycle and fertility in women. With the development of assisted reproductive technology (ART) in recent years, the incidence of luteal phase defect is high among patients using assisted reproductive technology. The aim of this study was to evaluate worldwide research on luteal phase defects using bibliometric analysis. A total of 631 documents related to the study of luteal phase defect were identified over the last 52 years. The current status and trend of globalization can be comprehended by analyzing the annual number of publications, institutions, authors, countries and regions of corresponding authors, journals, influential luteal phase defect publications (which were highly cited), highly cited references in luteal phase defect publications (cocitation analysis) and keywords. The study results provide a comprehensive overview of the development of scientific literature and are of great significance for the future development of the field,especially infertility and early pregnancy loss.

4.
Heliyon ; 10(15): e35754, 2024 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-39170488

RESUMO

Objectives: The study aimed to investigate the relationship between raw bioelectrical data and physical performance in track and field athletes. Specifically, the objectives were to determine: 1) whether a regional bioelectrical impedance approach provides additional insights compared to whole-body analysis, 2) the reliability of the Levi Muscle Index (LMI) in this context, and 3) whether there are differences in these relationships between male and female athletes. Design: This study utilized a cross-sectional design involving thirty-one female athletes (mean age 21.4 ± 3.8 years) and thirty male athletes (mean age 21.1 ± 2.6 years) from track and field. On a single day, participants underwent whole-body and regional bioelectrical impedance assessments focusing on the lower limbs, alongside strength and speed performance tests. Results: The study found no significant differences in the relationship between whole-body versus regional bioelectrical impedance and performance tests. Resistance (R) demonstrated an inverse correlation, while phase angle (PhA) and Levi Muscle Index (LMI) showed direct correlations with most performance variables in track and field athletes. Significant differences were observed between male and female athletes across all parameters, with male athletes exhibiting superior performance, higher PhA and LMI values, and stronger correlation coefficients compared to females. Conclusions: In summary, this study highlights the intricate relationship between body composition and physical performance in athletes. It underscores the importance of considering sex differences and the reliability of raw bioelectrical data, whether obtained through regional or whole-body approaches, in assessing athletic performance.

5.
Biochem Med (Zagreb) ; 34(3): 030702, 2024 Oct 15.
Artigo em Inglês | MEDLINE | ID: mdl-39171091

RESUMO

Introduction: Adrenocorticotropic hormone (ACTH) is a peptide secreted by pituitary gland that plays an important role in regulating cortisol secretion. Its determination is difficult because of instability in whole blood. Several factors that influence ACTH stability in blood before analysis have been identified: temperature, hemolysis, time to centrifugation and presence of protease inhibitors. Published results on ACTH whole blood stability seem contradictory. Materials and methods: We performed a stability study in 10 healthy volunteers. Three different conditions were tested: ethylenediaminetetraacetic acid (EDTA) at 4 °C, EDTA + aprotinin at 4 °C, EDTA + aprotinin at room temperature. Stability was evaluated for 8 hours. Adrenocorticotropic hormone measurements and hemolysis index were performed respectively on Cobas e602 and c701 (Roche Diagnostics, Mannheim, Germany). We compared percentage deviations with total change limit using a threshold of 7.5%. Results: We showed that ACTH is stable 8 hours with EDTA at 4 °C, 4 hours with EDTA + aprotinin at 4 °C and 2 hours with EDTA + aprotinin at 22 °C. Conclusions: Aprotinin does not appear to give ACTH greater stability but can be used without exceeding 4 hours at 4 °C. Refrigerated pouch transport also seems to be more appropriate for ACTH in whole blood.


Assuntos
Hormônio Adrenocorticotrópico , Ácido Edético , Humanos , Hormônio Adrenocorticotrópico/sangue , Masculino , Adulto , Ácido Edético/química , Ácido Edético/farmacologia , Feminino , Temperatura , Coleta de Amostras Sanguíneas/métodos , Hemólise , Aprotinina/farmacologia , Aprotinina/química , Manejo de Espécimes/métodos , Fatores de Tempo
6.
Proc Natl Acad Sci U S A ; 121(35): e2408554121, 2024 Aug 27.
Artigo em Inglês | MEDLINE | ID: mdl-39172789

RESUMO

Biomolecules can be sequestered into membrane-less compartments, referred to as biomolecular condensates. Experimental and computational methods have helped define the physical-chemical properties of condensates. Less is known about how the high macromolecule concentrations in condensed phases contribute "solvent" interactions that can remodel the free-energy landscape of other condensate-resident proteins, altering thermally accessible conformations and, in turn, modulating function. Here, we use solution NMR spectroscopy to obtain atomic resolution insights into the interactions between the immature form of superoxide dismutase 1 (SOD1), which can mislocalize and aggregate in stress granules, and the RNA-binding protein CAPRIN1, a component of stress granules. NMR studies of CAPRIN1:SOD1 interactions, focused on both unfolded and folded SOD1 states in mixed phase and demixed CAPRIN1-based condensates, establish that CAPRIN1 shifts the SOD1 folding equilibrium toward the unfolded state through preferential interactions with the unfolded ensemble, with little change to the structure of the folded conformation. Key contacts between CAPRIN1 and the H80-H120 region of unfolded SOD1 are identified, as well as SOD1 interaction sites near both the arginine-rich and aromatic-rich regions of CAPRIN1. Unfolding of immature SOD1 in the CAPRIN1 condensed phase is shown to be coupled to aggregation, while a more stable zinc-bound, dimeric form of SOD1 is less susceptible to unfolding when solvated by CAPRIN1. Our work underscores the impact of the condensate solvent environment on the conformational states of resident proteins and supports the hypothesis that ALS mutations that decrease metal binding or dimerization function as drivers of aggregation in condensates.


Assuntos
Solventes , Superóxido Dismutase-1 , Superóxido Dismutase-1/química , Superóxido Dismutase-1/metabolismo , Superóxido Dismutase-1/genética , Humanos , Solventes/química , Desdobramento de Proteína , Ligação Proteica , Dobramento de Proteína , Modelos Moleculares , Grânulos de Estresse/metabolismo , Grânulos de Estresse/química , Proteínas de Ligação a RNA/metabolismo , Proteínas de Ligação a RNA/química , Conformação Proteica , Espectroscopia de Ressonância Magnética
7.
ACS Nano ; 2024 Aug 22.
Artigo em Inglês | MEDLINE | ID: mdl-39172962

RESUMO

The synergistic engineering of chemical complexity and crystal structures has been applied to Prussian blue analogue (PBA) cathodes in this work. More precisely, the high-entropy concept has been successfully introduced into two structure types of identical composition, namely, cubic and monoclinic. Through the utilization of a variety of complementary characterization techniques, a comprehensive investigation into the electrochemical behavior of the cubic and monoclinic PBAs has been conducted, providing nuanced insights. The implementation of the high-entropy concept exhibits crucial selectivity toward the intrinsic crystal structure. Specifically, while the overall cycling stability of both cathode systems is significantly improved, the synergistic interplay of crystal structure engineering and entropy proves particularly significant. After optimization, the cubic PBA demonstrates structural advantages, showcasing good reversibility, minimal capacity loss, high thermal stability, and unparalleled endurance even under harsh conditions (high specific current and temperature).

8.
Pediatr Neurol ; 160: 18-25, 2024 Jul 27.
Artigo em Inglês | MEDLINE | ID: mdl-39173307

RESUMO

BACKGROUND: To investigate the long-term outcome of pediatric mild traumatic brain injury (mTBI) in terms of neurocognitive, behavioral, and school functioning and to identify clinical risk factors for adverse outcomes. METHODS: This study describes the follow-up of a prospective multicenter sample of 89 children with mTBI 3.6 years postinjury and 89 neurologically healthy children matched for sex, age, and socioeconomic status. Neurodevelopmental outcomes were assessed using an intelligence test, behavioral questionnaires, computerized neurocognitive tests, and longitudinal (pre- and postinjury) standardized school performance data. RESULTS: Children with mTBI exhibited intelligence in the average range but had more behavioral problems related to inattentiveness (P = 0.004, d = 0.47) and hyperactive impulsivity (P = 0.01, d = 0.40) and showed poorer neurocognitive performance in information processing stability (P = 0.003, d = -0.55) and Visual Working Memory (P = 0.04, d = -0.39) compared with matched peers. Longitudinal school performance data revealed poorer performance in Technical Reading up to two years postinjury (P = 0.005, d = -0.42) when compared with normative data. Clinical risk factors did not reveal predictive value for adverse outcomes in children with mTBI. CONCLUSIONS: This study indicates that children with mTBI are at risk of long-term deficits in neurocognitive and behavioral functioning, with longitudinal evidence suggesting shortfalls in school performance up to two years postinjury. Clinical risk factors do not provide a solid basis for long-term neurodevelopmental prognosis. Findings emphasize the importance of, and challenges for, early identification of children at risk for adverse neurodevelopmental outcome after mTBI.

9.
Waste Manag ; 189: 44-57, 2024 Aug 21.
Artigo em Inglês | MEDLINE | ID: mdl-39173471

RESUMO

Hydrothermal carbonization (HTC) increasingly appears as an eco-friendly method for managing food waste (FW). In this work, a combination of FW was subjected to HTC, and products were critically evaluated. This involved a lab-scale pressure reactor and optimization of HTC conditions: temperature (220-340 °C) and residence time (90-260 min) via central composite design type of response surface methodology (CCD-RSM). Results showed varying temperatures and residence time to impact the hydrochar (HC) and hydrothermal carbonization aqueous phase (HTC-AP) properties. Although HC produced through HTC exhibited lower ash content (<2%) despite higher fixed carbon (>55 %) with respect to the raw FW, the heating value of HC ranged from 19.2 to 32.5 MJ/kg. Temperature primarily influenced FW conversion, affecting carbonaceous properties. Saturated fatty acids (SFA) were found to be predominant in the HTC-AP under all tested operating conditions (77.3, 48.4, and 37.1 wt% for HTC at 340, 280, and 220 °C in 180 min, respectively). Total phosphorus recovery in HC and HTC-AP respectively peaked at 340 °C and 220 °C in 180 min. The study concludes that HTC holds promise for energy-dense biofuel production, nutrient recovery, and fostering a circular economy.

10.
Biosystems ; : 105311, 2024 Aug 20.
Artigo em Inglês | MEDLINE | ID: mdl-39173899

RESUMO

In this study, the complexities of intracellular processes have been analyzed, including DNA folding, alternative splicing, mitochondrial function, and enzyme transport in lysosomes. Based on a previously proposed hypothesis (Levinthal's generalized paradox), a conclusion is made that all abovementioned processes cannot be realized with sufficient accuracy and in a realistic timeframe within the framework of classical physics. It is unclear why the cell functions at all. For the cell to function, its internal environment must be highly structured. In this regard, the cell shares similarities with computational devices (computers). In this study, quantum models of interactions between biologically important molecules were constructed, taking into account the long-range effects. One significant aspect of these models is the special role of the phase of the wavefunction, which serves as a controlling parameter. Experiments have been proposed that may confirm or refute these models.

11.
Carbohydr Polym ; 343: 122498, 2024 Nov 01.
Artigo em Inglês | MEDLINE | ID: mdl-39174107

RESUMO

In recent years, active substances have been extensively applied in the fields of food, cosmetics, and pharmaceuticals. However, their preservation and transportation have posed challenges due to issues such as oxidation and photodegradation. This study proposes a method for synthesizing Zein-Hyaluronic Acid (Zein-HA) conjugate particles via the Schiff base reaction, utilizing these conjugate particles to encapsulate and protect active substances within a stable emulsion system. Compared to zein, the modified conjugate particles exhibit significantly improved dispersibility, amphiphilicity, interfacial affinity, and emulsifying properties. Consequently, these particles are capable of stabilizing high internal phase Pickering emulsions with an oil phase volume fraction of up to 80 (v/v)%, thereby enabling the carriage of a higher load of active components. Furthermore, the prepared emulsions demonstrate excellent storage stability, resistance to ionic strength (250-2000 mM NaCl), and outstanding antioxidative characteristics. Moreover, after 8 h of UV light exposure, the retention rates of the active substances (curcumin, astaxanthin, and resveratrol) exceed 60 %. Therefore, these emulsions hold substantial potential to be applied as a carrier system in the food, cosmetics, and pharmaceutical industries.

12.
J Cheminform ; 16(1): 99, 2024 Aug 13.
Artigo em Inglês | MEDLINE | ID: mdl-39138560

RESUMO

Chemical engineers heavily rely on precise knowledge of physicochemical properties to model chemical processes. Despite the growing popularity of deep learning, it is only rarely applied for property prediction due to data scarcity and limited accuracy for compounds in industrially-relevant areas of the chemical space. Herein, we present a geometric deep learning framework for predicting gas- and liquid-phase properties based on novel quantum chemical datasets comprising 124,000 molecules. Our findings reveal that the necessity for quantum-chemical information in deep learning models varies significantly depending on the modeled physicochemical property. Specifically, our top-performing geometric model meets the most stringent criteria for "chemically accurate" thermochemistry predictions. We also show that by carefully selecting the appropriate model featurization and evaluating prediction uncertainties, the reliability of the predictions can be strongly enhanced. These insights represent a crucial step towards establishing deep learning as the standard property prediction workflow in both industry and academia.Scientific contributionWe propose a flexible property prediction tool that can handle two-dimensional and three-dimensional molecular information. A thermochemistry prediction methodology that achieves high-level quantum chemistry accuracy for a broad application range is presented. Trained deep learning models and large novel molecular databases of real-world molecules are provided to offer a directly usable and fast property prediction solution to practitioners.

13.
Front Neurol ; 15: 1430989, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39144714

RESUMO

Introduction: The relationships between the feeding rhythm, sleep and cognition in Alzheimer's disease (AD) are incompletely understood, but meal time could provide an easy-to-implement method of curtailing disease-associated disruptions in sleep and cognition. Furthermore, known sex differences in AD incidence could relate to sex differences in circadian rhythm/sleep/cognition interactions. Methods: The 5xFAD transgenic mouse model of AD and non-transgenic wild-type controls were studied. Both female and male mice were used. Food access was restricted each day to either the 12-h light phase (light-fed groups) or the 12-h dark phase (dark-fed groups). Sleep (electroencephalographic/electromyographic) recording and cognitive behavior measures were collected. Results: The 5xFAD genotype reduces NREM and REM as well as the number of sleep spindles. In wild-type mice, light-fed groups had disrupted vigilance state amounts, characteristics, and rhythms relative to dark-fed groups. These feeding time differences were reduced in 5xFAD mice. Sex modulates these effects. 5xFAD mice display poorer spatial memory that, in female mice, is curtailed by dark phase feeding. Similarly, female 5xFAD mice have decreased anxiety-associated behavior. These emotional and cognitive measures are correlated with REM amount. Discussion: Our study demonstrates that the timing of feeding can alter many aspects of wake, NREM and REM. Unexpectedly, 5xFAD mice are less sensitive to these feeding time effects. 5xFAD mice demonstrate deficits in cognition which are correlated with REM, suggesting that this circadian-timed aspect of sleep may link feeding time and cognition. Sex plays an important role in regulating the impact of feeding time on sleep and cognition in both wild-type and 5xFAD mice, with females showing a greater cognitive response to feeding time than males.

14.
Heliyon ; 10(15): e34622, 2024 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-39144992

RESUMO

Protein compartmentalization in the frame of a liquid-liquid phase separation is a key mechanism to optimize spatiotemporal control of biological systems. Such a compartmentalization process reduces the intrinsic noise in protein concentration due to stochasticity in gene expression. Employing Flory-Huggins solution theory, Avramov/Casalini's model, and the Grüneisen parameter, we unprecedentedly propose a cellular Griffiths-like phase (CGLP), which can impact its functionality and self-organization. The here-proposed CGLP is key ranging from the understanding of primary organisms' evolution to the treatment of diseases. Our findings pave the way for an alternative Biophysics approach to investigate coacervation processes.

15.
J Electrocardiol ; 86: 153776, 2024 Aug 10.
Artigo em Inglês | MEDLINE | ID: mdl-39146688

RESUMO

Seldom are reports of phase 4 block or bradycardia-dependent conduction block in atrial tissue found in the literature. Here, we describe the case of a patient with sick sinus syndrome with Torsade de Pointes who, following the implantation of a double-chamber implantable cardioverter defibrillator, developed intra-atrial bradycardia-dependent conduction block. The patient's optimal pacing parameters were achieved by raising the rate.

16.
J Colloid Interface Sci ; 677(Pt B): 293-302, 2024 Aug 08.
Artigo em Inglês | MEDLINE | ID: mdl-39146817

RESUMO

In vitro and in vivo tests for therapeutic agents are typically conducted in sterile environments, but many target areas for drug delivery are home to thousands of microbial species. Here, we examine the behaviour of lipidic nanomaterials after exposure to representative strains of four bacterial species found in the gastrointestinal tract and skin. Small angle X-ray scattering measurements show that the nanostructure of monoolein cubic and inverse hexagonal phases are transformed, respectively, into inverse hexagonal and inverse micellar cubic phases upon exposure to a strain of live Staphylococcus aureus often present on skin and mucosa. Further investigation demonstrates that enzymatic hydrolysis and cell membrane lipid transfer are both likely responsible for this effect. The structural responses to S. aureus are rapid and significantly reduce the rate of drug release from monoolein-based nanomaterials. These findings are the first to demonstrate how a key species in the live human microbiome can trigger changes in the structure and drug release properties of lipidic nanomaterials. The effect appears to be strain specific, varies from patient to patient and body region to body region, and is anticipated to affect the bioapplication of monoglyceride-based formulations.

17.
Gait Posture ; 113: 490-497, 2024 Aug 12.
Artigo em Inglês | MEDLINE | ID: mdl-39146860

RESUMO

INTRODUCTION: Chronic ankle instability (CAI), a common seqeula to ankle injury is characterized by a variety of sensorimotor deficits extending beyond the previously injured limb. Cutaneous reflexes have been identified as a potential contributor to these functional limitations with recent studies identifying alterations in reflex patterns following sural nerve stimulation among those with CAI. To date, no studies have measured cutaneous reflexes of the unaffected limb in this population, therefore, the objective of this study was to measure contralateral cutaneous reflexes during gait in individuals with unilateral CAI and healthy controls. METHODS: Muscle activity of 6 lower limb muscles was measured in nineteen participants while receiving random, non-noxious sural nerve stimulations during a walking task. RESULTS: Control reflex patterns were generally well-aligned with previous literature while CAI patterns varied from controls in several muscles throughout the gait cycle. Namely, a lack of lateral gastrocnemius facilitation during late stance and medial gastrocnemius inhibition at midstance. Additionally, a lack of significant BF facilitation throughout contralateral swing was noted. These results indicate reflex alterations extend beyond the affected limb in those with unilateral CAI indicating changes at the spinal level following lateral ankle sprains (LAS). Considering the symptom variability in CAI, the lack of significant reflexes exhibited by the CAI group may be due to increased variability in motor output between subjects or between stimulation trials. CONCLUSIONS: These findings highlight the importance of identifying reflex alterations arising from LAS and subsequently treating these limitations through rehabilitation targeting systemic neural pathways rather than local deficits.

18.
Food Res Int ; 192: 114779, 2024 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-39147467

RESUMO

Rice bran protein fibril (RBPF)-high internal phase Pickering emulsions (HIPPEs) loaded with ß-carotene (CE) were constructed to enhance stability and bioavailability of CE. Rice bran (RB) protein with varying oxidation degrees was extracted from RB with varying storage period (0-10 days) to prepare RBPF by acid-heating (90 °C, 2-12 h) to stabilize HIPPEs. The influence of protein oxidation on the encapsulation properties of RBPF-HIPPEs was studied. The results showed that CE-HIPPEs could be stably stored for 56 days at 25 °C. When RB storage time was the same, the average particle size, lipid hydroperoxide content, and malondialdehyde content of CE-HIPPEs and the CE degradation rate initially fell, and then grew as the acid-heating time prolonged, while the ζ-potential value, viscosity, viscoelasticity, free fatty acid (FFA) release rate, and bioaccessibility first rose, and subsequently fell. When acid-heating time of RBPF was the same, the average particle size, lipid hydroperoxide content, and malondialdehyde content of CE-HIPPEs initially fell, and subsequently increased with RB storage time extended, while the ζ-potential value, viscosity, viscoelasticity, FFA release rate, and bioaccessibility initially increased, and then decreased. Overall, Moderate oxidation and moderate acid-heating enhanced the stability as well as rheological properties of CE-HIPPEs, thus improving the stability and bioaccessibility of CE. This study offered a new insight into the delivery of bioactive substances by protein fibril aggregates-based HIPPEs.


Assuntos
Emulsões , Oryza , Oxirredução , Tamanho da Partícula , beta Caroteno , beta Caroteno/química , Oryza/química , Disponibilidade Biológica , Proteínas de Plantas/química , Viscosidade , Malondialdeído
19.
Methods Mol Biol ; 2828: 205-220, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39147979

RESUMO

The process of chemotaxis of living cells is complex. Cells follow gradients of an external signal because the interior of the cells gets polarized. The description of the exterior and the interior of the cell together with its motion for the convenient realization of the computational modeling of the whole process is a complex technical problem. Here, we employ a phase field model to characterize the interior of the cell, permitting the integration of stochastic partial differential equations, responsible for the polarization in the interior of the cell, and simultaneously, the calculation of the shape deformations of the cell, including its locomotion. We detail the mathematical description of the process and the procedure to calculate numerically the phase field with a simple reaction-diffusion equation for a single concentration.


Assuntos
Quimiotaxia , Modelos Biológicos , Quimiotaxia/fisiologia , Simulação por Computador , Movimento Celular/fisiologia , Amoeba/fisiologia
20.
Small ; : e2404890, 2024 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-39148186

RESUMO

Enhancing the phase transition reversibility of electrode materials is an effective strategy to alleviate capacity degradation in the cycling of lithium-ion batteries (LIBs). However, a comprehensive understanding of phase transitions under microscopic electrode dynamics is still lacking. In this paper, the activation polarization is quantified as the potential difference between the applied potential (Uabs) and the zero-charge potential (ZCP) of electrode materials. The polarization potential difference facilitates the phase transition by driving Li-ion adsorption and supplying an electron-rich environment. A novel thermodynamic phase diagram is constructed to characterize the phase transition of the example MoS2 under various Li-ion concentrations and operating voltages using the grand canonic fixed-potential method (FPM). At thermodynamic quasi-equilibrium, the ZCP is close to the Uabs, and thus is used to form the discharge curve in the phase diagram. The voltage plateau is observed within the phase transition region in the simulation, which will disappear as the phase transition reversibility is impaired. The obtained discharge curve and phase transition concentration both closely match the experimental results. Overall, the study provides a theoretical understanding of how polarization affects phase evolution in electrode dynamics, which may provide a guideline to improve battery safety and cycle life.

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