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1.
Sci Rep ; 14(1): 15413, 2024 Jul 04.
Article in English | MEDLINE | ID: mdl-38965341

ABSTRACT

Feature selection is a hot problem in machine learning. Swarm intelligence algorithms play an essential role in feature selection due to their excellent optimisation ability. The Chimp Optimisation Algorithm (CHoA) is a new type of swarm intelligence algorithm. It has quickly won widespread attention in the academic community due to its fast convergence speed and easy implementation. However, CHoA has specific challenges in balancing local and global search, limiting its optimisation accuracy and leading to premature convergence, thus affecting the algorithm's performance on feature selection tasks. This study proposes Social coevolution and Sine chaotic opposition learning Chimp Optimization Algorithm (SOSCHoA). SOSCHoA enhances inter-population interaction through social coevolution, improving local search. Additionally, it introduces sine chaotic opposition learning to increase population diversity and prevent local optima. Extensive experiments on 12 high-dimensional classification datasets demonstrate that SOSCHoA outperforms existing algorithms in classification accuracy, convergence, and stability. Although SOSCHoA shows advantages in handling high-dimensional datasets, there is room for future research and optimization, particularly concerning feature dimensionality reduction.

2.
Angew Chem Int Ed Engl ; : e202410734, 2024 Jul 03.
Article in English | MEDLINE | ID: mdl-38958047

ABSTRACT

Since the discovery in 2000, conversion-type materials have emerged as a promising negative-electrode candidate for next-generation batteries with high capacity and tunable voltage, limited by low reversibility and severe voltage hysteresis. Heterogeneous construction stands out as a cost-effective and efficient approach to reducing reaction barriers and enhancing energy density. However, the second term introduced by conventional heterostructure inevitably complicates the electrochemical analysis and poses great challenges to harvesting systematic insights and theoretical guidance. A model cell is designed and established herein for the conversion reactions between Na and TMSA-SnO2, where TMSA-SnO2 represents single atom modification of eight different 3d transition elements (V, Cr, Mn, Fe, Co, Ni, Cu or Zn). Such a model unit fundamentally eliminates the interference from the second phase and thus enables independent exploration of activation manifestations of the heterogeneous architecture. For the first time, a thermodynamically dependent catalytic effect is proposed and verified through statistical data analysis. The mechanism behind the unveiled catalytic effect is further elucidated by which the active d orbitals of transition metals weaken the surface covalent bonds and lower the reaction barriers. This research provides both theoretical insights and practical demonstrations of the advanced heterogeneous electrodes.

3.
Food Chem Toxicol ; 190: 114786, 2024 Aug.
Article in English | MEDLINE | ID: mdl-38849048

ABSTRACT

Continuous dopaminergic stimulation (CDS) has become an important strategy for the development of drugs to treat Parkinson's disease (PD). Rotigotine behenate extended-release microspheres (RBEM) for injection represents a new treatment regime for CDS and is being applied for clinical trial. Our study in cynomolgus monkeys was a 20-week repeat dose toxicity investigation with RBEM at dosages of 90, 180, 360, with a 12-week recovery period. The results observed some irritations in the application site and surrounding tissues in Placebo microspheres and each dose of RBEM, was accompanied with increased white blood count and fibrinogen. RBEM-treated monkeys were additionally noted with a pharmacological action-related decrease in prolactin. These findings showed certain reversibility after the 12-week recovery phase. No clear sex difference was noted in the plasma exposure to rotigotine. The exposure generally increased in a dose-proportional manner. In summary, major toxicological effects are associated with the dopamine agonist-related properties of rotigotine, and the removal of foreign bodies caused by p oly (lactide-co-glycolide) (PLGA)and sodium carboxymethyl cellulose (SCMC), and the no-observed-adverse-effect-level (NOAEL) was 360 mg/kg.


Subject(s)
Microspheres , Tetrahydronaphthalenes , Thiophenes , Animals , Female , Male , Delayed-Action Preparations , Dopamine Agonists/toxicity , Dopamine Agonists/administration & dosage , Dose-Response Relationship, Drug , Injections, Intramuscular , Macaca fascicularis , Tetrahydronaphthalenes/toxicity , Tetrahydronaphthalenes/administration & dosage , Thiophenes/toxicity , Thiophenes/administration & dosage
4.
Materials (Basel) ; 17(12)2024 Jun 20.
Article in English | MEDLINE | ID: mdl-38930408

ABSTRACT

The spline teeth fracture of separator plates in wet multi-plate clutches compromises driving safety and the vehicle's lifespan. Tooth fracture is mainly caused by stress concentration at the tooth root and uneven circumferential load distribution. This paper considers parameters such as torque, teeth count, tooth profile, and misalignment errors, establishing the corresponding finite element (FE) model to analyze the impact of the above-mentioned parameters on the strength of the separator plates. Analysis under even and biased load circumstances demonstrated that an optimum tooth count and profile can significantly increase the strength of the separator plates, offering advice for the optimized design of wet multi-plate clutch separator plates.

7.
Front Pediatr ; 12: 1280330, 2024.
Article in English | MEDLINE | ID: mdl-38903770

ABSTRACT

Type 1 diabetes mellitus (T1DM) is a metabolic disorder characterized by an absolute deficiency of insulin due to pancreatic failure. Diabetes ketoacidosis (DKA) has emerged as one of the most common complications of T1DM. Although exceedingly rare, the onset of T1DM with DKA may result in lipemia secondary to severe hypertriglyceridemia (HTG), accounting for several cases in the pediatric population. Along this line, plasma exchange treatment in children with DKA and severe hyperlipidemia has only been reported in some cases. In this case report, the diagnosis of an 11-year-old girl with diabetes ketoacidosis accompanied by severe HTG, along with subsequent plasma exchange treatment, is presented. Initially, the patient received initial management with crystalloid fluid bolus and intravenous insulin therapy. Despite rapid correction of acidosis, persistent HTG subsequently prompted the plasma exchange treatment. A total of three sessions were administered over 2 days, leading to a significant reduction in the triglyceride levels and corneal opacity resolution, indicating a successful therapeutic intervention.

8.
Knee Surg Sports Traumatol Arthrosc ; 32(8): 1938-1945, 2024 Aug.
Article in English | MEDLINE | ID: mdl-38690940

ABSTRACT

PURPOSE: The femoral trochlea axial orientation has been shown to be a better predictor of patellar dislocation than the femoral anteversion angle. However, no study has investigated the importance of the femoral trochlea axial orientation in the surgical treatment of patellar dislocation. It is aimed to explore the pathological threshold of the femoral trochlea axial orientation and its guiding implications for surgical interventions in the study. METHODS: Sixty-four patients with patellar dislocation and 64 controls were included for measurement of the femoral trochlea axial orientation. The ability to predict the patellar dislocation and the pathologic threshold of the femoral trochlea axial orientation were evaluated using the receiver operating characteristic curve. One hundred patients with medial patellofemoral ligament reconstruction and 25 patients with derotational distal femur osteotomy were divided into two groups based on the femoral trochlea axial orientation cut-off value and their postoperative knee functions, and patellar tilt angles were compared. RESULTS: There were significant differences in the femoral trochlea axial orientation (60.8 ± 7.9 vs. 67.8 ± 4.6, p < 0.05) between patients with patellar dislocation and the normal population. The sensitivity and specificity of the femoral trochlea axial orientation were 0.641 and 0.813, respectively, at the femoral trochlea axial orientation smaller than 63.8°. Amongst patients having had isolated medial patellofemoral ligament reconstruction with decreased femoral trochlea axial orientation, knee function was poorer after surgery. The prognosis of patients with the femoral trochlea axial orientation correction in derotational distal femur osteotomy was better than that for patients without correction. CONCLUSIONS: The femoral trochlea axial orientation had good predictive efficiency for patellar dislocation. Isolated medial patellofemoral ligament reconstruction is not sufficiently effective for patients with patellar dislocation and decreased femoral trochlea axial orientation. Patients with a decreased femoral trochlea axial orientation can have better surgical outcomes after correction by derotational distal femur osteotomy. LEVEL OF EVIDENCE: Level III.


Subject(s)
Femur , Osteotomy , Patellar Dislocation , Humans , Patellar Dislocation/surgery , Osteotomy/methods , Femur/surgery , Male , Female , Adult , Young Adult , Adolescent , Treatment Outcome , Patellofemoral Joint/surgery , Case-Control Studies , Retrospective Studies
9.
Adv Mater ; : e2403549, 2024 May 09.
Article in English | MEDLINE | ID: mdl-38723270

ABSTRACT

It is a pressing need to develop new energy materials to address the existing energy crisis. However, screening optimal targets out of thousands of material candidates remains a great challenge. Herein, an alternative concept for highly effective materials screening based on dual-atom salphen catalysis units, is proposed and validated. Such an approach simplifies the design of catalytic materials and reforms the trial-and-error experimental model into a building-blocks-assembly like process. First, density functional theory (DFT) calculations are performed on a series of potential catalysis units that are possible to synthesize. Then, machine learning (ML) is employed to define the structure-performance relationship and acquire chemical insights. Afterward, the projected catalysis units are integrated into covalent organic frameworks (COFs) to validate the concept Electrochemical tests confirming that Ni-SalphenCOF and Co-SalphenCOF are promising conductive agent-free oxygen evolution reaction (OER) catalysts. This work provides a fast-tracked strategy for the design and development of functional materials, which serves as a potentially workable framework for seamlessly integrating DFT calculations, ML, and experimental approaches.

10.
Med Sci Monit ; 30: e942773, 2024 May 01.
Article in English | MEDLINE | ID: mdl-38689479

ABSTRACT

BACKGROUND While many studies have been conducted on sugammadex sodium and neostigmine in patients undergoing general anesthesia, few have explored their effects in patients with interstitial lung diseases (ILDs). MATERIAL AND METHODS Sixty-three patients who underwent transbronchial cryobiopsy under general anesthesia were enrolled in a prospective randomized study. The patients were randomly divided into 2 groups: neostigmine combined with atropine group (group C, n=32) and sugammadex group (group S, n=31). Induction and maintenance of anesthesia were the same in both groups. Patients received rocuronium during anesthesia. At the end of the procedure, when the T2 of the train-of-four stimulation technique (TOF) monitoring appeared, neostigmine 0.04 mg/kg combined with atropine 0.02 mg/kg was injected intravenously in group C, and sodium sugammadex 2 mg/kg was injected intravenously in group S. Time from administration of muscle relaxant antagonist to recovery of TOF ratio (TOFr) to 0.9 and extubation time were recorded. The residual rate of neuromuscular blockade at 1, 3, 5, 7, and 10 min after extubation was calculated. RESULTS Compared to group C, group S had a significantly shorter recovery time of TOFr to 0.9 (4.0[2.0] min vs 14.0[11.0] min, P<0.001) and extubation time (4.0[3.0] min vs 11.0[7.0] min, P<0.001). The residual rate of neuromuscular blockade was remarkably lower in group S than in group C at 3, 5, and 7 min after extubation (3.2% vs 31%, 0% vs 25%, 0% vs 6%, P<0.05). CONCLUSIONS Sugammadex is more effective than neostigmine in reversing the muscle-relaxant effect of rocuronium bromide in patients with ILDs.


Subject(s)
Lung Diseases, Interstitial , Neostigmine , Neuromuscular Blockade , Sugammadex , Adult , Aged , Female , Humans , Male , Middle Aged , Anesthesia Recovery Period , Biopsy/methods , Bronchoscopy/methods , Lung Diseases, Interstitial/drug therapy , Neostigmine/therapeutic use , Neuromuscular Blockade/methods , Postoperative Period , Prospective Studies , Rocuronium , Sugammadex/therapeutic use
12.
Front Pediatr ; 12: 1332020, 2024.
Article in English | MEDLINE | ID: mdl-38813546

ABSTRACT

Objective: The study aims to analyze the clinical characteristics of acute phase of SARS-CoV-2 infection in children aged 0-17 years with the Omicron variant, and summarize the persistent symptoms or new-onset clinical manifestations from 4 to 12 weeks after acute COVID. Explore the association between the vaccination status and SARS-CoV-2 neutralizing antibody levels post infection among preschool-aged children. The comprehensive study systematically describes the clinical characteristics of children infected with SARS-CoV-2, providing a foundation for diagnosis and evaluating long-term COVID in pediatric populations. Methods: The study enrolled children who were referred to the Children's Hospital, Capital Institute of Pediatrics, (Beijing, China) from January 10, 2023 to March 31, 2023. Participants were classified as infant and toddlers, preschool, school-age, and adolescent groups. Children or their legal guardians completed survey questionnaires to provide information of previous SARS-CoV-2 infection history, as well as clinical presentation during the acute phase and long-term symptoms from 4 to 12 weeks following infection. Furthermore, serum samples were collected from children with confirmed history of SARS-CoV-2 infection for serological testing of neutralizing antibodies. Results: The study recruited a total of 2,001 children aged 0-17 years who had previously tested positive for SARS-CoV-2 through nucleic acid or antigen testing. Fever emerged as the predominant clinical manifestation in 1,902 (95.1%) individuals with body temperature ranging from 37.3 to 40.0°C. Respiratory symptoms were identified as secondary clinical manifestations, with cough being the most common symptom in 777 (38.8%) children, followed by sore throat (22.1%), nasal congestion (17.8%), and runnning nose (17.2%). Fatigue (21.6%), headache (19.8%) and muscle-joint pain (13.5%) were frequently reported systemic symptoms in children. The proportion of children with symptoms of SARS-CoV-2 infection varied across age groups. 1,100 (55.0%) children experienced persistent symptoms from 4 to 12 weeks post the acute phase of infection. Trouble concentrating (22.1%), cough (22.1%), and fatigue (12.1%) were frequently reported across age groups in the extended period. A limited number of children exhibited cardiovascular symptoms with chest tightness, tachycardia, and chest pain reported by 3.5%, 2.5%, and 1.8% of children, respectively. Among 472 children aged 3-5 years, 208 children had received two doses of SARS-CoV-2 vaccine at least 6 months prior to infection, and no association was found between the incidence of long-term COVID and pre-infection vaccination statuses among the 3-5 years age groups (χ2 = 1.136, P = 0.286). Conclusions: In children aged 0-17 years infected with SARS-CoV-2 Omicron variant, fever was the primary clinical manifestation in the acute phase, followed by respiratory symptoms, systemic non-specific and digestive presentations. In particular, respiratory and digestive system symptoms were more frequent in children aged above 6 years. Regarding the long-term symptoms from 4 to 12 weeks post-infection, the most common presentations were concentrating difficulty, cough, and fatigue. The incidence of persistent symptoms of SARS-CoV-2 did not exhibit a significant correlation with vaccination status, which was attributed to the waning efficacy of the vaccine-induced humoral immune response after 6 months.

13.
Materials (Basel) ; 17(10)2024 May 14.
Article in English | MEDLINE | ID: mdl-38793403

ABSTRACT

The reduction of friction-induced noise is a crucial research area for enhancing vehicle comfort, and this paper proposes a method based on circular pit texture to achieve this goal. We conducted a long-term sliding friction test using a pin-on-disc friction and a wear test bench to verify the validity of this method. To compare the friction noise of different surfaces, texture units with varying line densities were machined on the surface of friction disk samples. The resulting friction-wear and noise characteristics of the samples were analyzed in conjunction with the microscopic morphology of the worn surfaces. The results indicate that surfaces with textures can delay the onset of squeal noise, and the pattern of its development differs from that of smooth surfaces. The noise reduction effect is most evident due to the proper distribution of textures that can form furrow-like wear marks at the wear interface. The finite element results demonstrate that this morphology can improve pressure distribution at the leading point and reduce the tendency of system instability.

14.
PLoS One ; 19(5): e0303171, 2024.
Article in English | MEDLINE | ID: mdl-38768113

ABSTRACT

Tumor microenvironment (TME) is a complex dynamic system with many tumor-interacting components including tumor-infiltrating leukocytes (TILs), cancer associated fibroblasts, blood vessels, and other stromal constituents. It intrinsically affects tumor development and pharmacology of oncology therapeutics, particularly immune-oncology (IO) treatments. Accurate measurement of TME is therefore of great importance for understanding the tumor immunity, identifying IO treatment mechanisms, developing predictive biomarkers, and ultimately, improving the treatment of cancer. Here, we introduce a mouse-IO NGS-based (NGSmIO) assay for accurately detecting and quantifying the mRNA expression of 1080 TME related genes in mouse tumor models. The NGSmIO panel was shown to be superior to the commonly used microarray approach by hosting 300 more relevant genes to better characterize various lineage of immune cells, exhibits improved mRNA and protein expression correlation to flow cytometry, shows stronger correlation with mRNA expression than RNAseq with 10x higher sequencing depth, and demonstrates higher sensitivity in measuring low-expressed genes. We describe two studies; firstly, detecting the pharmacodynamic change of interferon-γ expression levels upon anti-PD-1: anti-CD4 combination treatment in MC38 and Hepa 1-6 tumors; and secondly, benchmarking baseline TILs in 14 syngeneic tumors using transcript level expression of lineage specific genes, which demonstrate effective and robust applications of the NGSmIO panel.


Subject(s)
High-Throughput Nucleotide Sequencing , Tumor Microenvironment , Animals , Mice , Tumor Microenvironment/immunology , High-Throughput Nucleotide Sequencing/methods , Interferon-gamma/genetics , Interferon-gamma/metabolism , Cell Line, Tumor , Gene Expression Regulation, Neoplastic , Disease Models, Animal , Mice, Inbred C57BL , RNA, Messenger/genetics , Programmed Cell Death 1 Receptor/genetics , Programmed Cell Death 1 Receptor/metabolism , Neoplasms/genetics , Neoplasms/immunology , Female , Lymphocytes, Tumor-Infiltrating/immunology , Lymphocytes, Tumor-Infiltrating/metabolism , Gene Expression Profiling/methods
15.
Dent Mater ; 40(7): 1088-1095, 2024 Jul.
Article in English | MEDLINE | ID: mdl-38806383

ABSTRACT

OBJECTIVE: This study aimed to evaluate the long-term clinical performance of Giomer and a self-etch adhesive system compared with a nanofilled resin composite and etch-and-rinse adhesive system in Class I and Class II restorations. METHOD: The study was designed to be double-blinded with intra-individual control. 48 patients with 54 pairs of cavities (class I or class II) were recruited. Each pair of restorations was placed with either BEAUTIFIL II (BF) and FL-BOND II (FL) or Filtek Z350 (Z350) and Scotchbond Multi-Purpose (SMP). Clinical evaluation was performed at baseline, 6-month, 18-month, 4-year and 8-year after placement according to modified USPHS criteria. Kaplan-Meier survival analysis and log rank tests were performed (SPSS 20.0, IBM Corporation, US) to compare the survival probability of different restorations.A generalized linear mixed model (GLMM) was adopted to assess the performance of the materials. The McNemar test was used to show significant changes for all the evaluation criteria and difference between them. RESULTS: At the eight-year recall, 32 patients with 67 restorations were present. There were twelve restorations in total recorded as failure due to loss of retention, restoration fracture, secondary caries, tooth fracture or endodontic treatment due to pulp necrosis. The survival probabilities and calculated annual failure rate(AFR) of BF and Z350 restorations at 8-year were 87.2 % vs 87.8 % and 1.6 % vs 1.5 % respectively with no significant difference (p > 0.05)between the two materials. Over the recall time range of eight years, decreased possibility of alpha rating was observed for retention, marginal adaptation, marginal staining and surface roughness for both materials (p < 0.05). Decreased possibility of alpha rating was observed for surface staining and secondary caries for Z350 (p < 0.05) and restoration fracture for BF (p < 0.05), respectively. Comparing the two restorative systems over eight years, no significant difference was seen for linear decline of the possibility of alpha rating for any of the criteria evaluated (p > 0.05). CONCLUSION: Giomer material and the self-etch adhesive system had comparable clinical performance with nanofilled resin composite and etch-and-rinse adhesive system over the observation period of eight years.


Subject(s)
Composite Resins , Dental Restoration, Permanent , Resin Cements , Humans , Composite Resins/chemistry , Male , Female , Double-Blind Method , Adult , Resin Cements/chemistry , Middle Aged , Glass Ionomer Cements/chemistry , Dental Restoration Failure , Dental Caries/therapy , Nanocomposites/chemistry , Bisphenol A-Glycidyl Methacrylate
16.
Sensors (Basel) ; 24(8)2024 Apr 16.
Article in English | MEDLINE | ID: mdl-38676176

ABSTRACT

In the field of robotic automation, achieving high position accuracy in robotic vision systems (RVSs) is a pivotal challenge that directly impacts the efficiency and effectiveness of industrial applications. This study introduces a comprehensive modeling approach that integrates kinematic and joint compliance factors to significantly enhance the position accuracy of a system. In the first place, we develop a unified kinematic model that effectively reduces the complexity and error accumulation associated with the calibration of robotic systems. At the heart of our approach is the formulation of a joint compliance model that meticulously accounts for the intricacies of the joint connector, the external load, and the self-weight of robotic links. By employing a novel 3D rotary laser sensor for precise error measurement and model calibration, our method offers a streamlined and efficient solution for the accurate integration of vision systems into robotic operations. The efficacy of our proposed models is validated through experiments conducted on a FANUC LR Mate 200iD robot, showcasing notable improvements in the position accuracy of robotic vision system. Our findings contribute a framework for the calibration and error compensation of RVS, holding significant potential for advancements in automated tasks requiring high precision.

17.
Front Public Health ; 12: 1226884, 2024.
Article in English | MEDLINE | ID: mdl-38651130

ABSTRACT

Background: With the rapid aging of the population, the health needs of the older adult have increased significantly, resulting in the frequent occurrence of the "social hospitalization" problem, which has led to a rapid increase in hospitalization costs. This study investigates whether the "social hospitalization problem" arising from the long-term care needs can be solved through the implementation of long-term care insurance, thereby improving the overall health of the older adults and controlling the unreasonable increase in hospitalization costs. Methods: The entropy theory was used as a conceptual model, based on data from the China Health and Retirement Longitudinal Study (CHARLS) in 2015 and 2018. The least-squares method was used to examine the relationship between long-term care needs and hospitalization costs, and the role that long-term care insurance implementation plays in its path of influence. Results: The results of this study indicated that long-term care needs would increase hospitalization cost, which remained stable after a series of tests, such as replacing the core explanatory variables and introducing fixed effects. Through the intermediary effect test and mediated adjustment effect test, we found the action path of long-term care needs on hospitalization costs. Long-term care needs increases hospitalization costs through more hospitalizations. Long-term care insurance reduces hospitalization costs. Its specific action path makes long-term care insurance reduce hospitalization costs through a negative adjustment of the number of hospitalizations. Conclusion: To achieve fair and sustainable development of long-term care insurance, the following points should be achieved: First, long-term care insurance should consider the prevention in advance and expand the scope of participation and coverage; Second, long-term care insurance should consider the control in the event and set moderate levels of treatment payments; Third, long-term care insurance should consider post-supervision and explore appropriate payment methods.


Subject(s)
Hospitalization , Insurance, Long-Term Care , Long-Term Care , Humans , Insurance, Long-Term Care/economics , Insurance, Long-Term Care/statistics & numerical data , Hospitalization/economics , Hospitalization/statistics & numerical data , Aged , Female , Male , Long-Term Care/economics , Long-Term Care/statistics & numerical data , Longitudinal Studies , China , Middle Aged , Cross-Sectional Studies , Aged, 80 and over , Hospital Costs/statistics & numerical data , Health Services Needs and Demand/economics
18.
Nano Lett ; 2024 Apr 15.
Article in English | MEDLINE | ID: mdl-38620050

ABSTRACT

Understanding the structure-performance relationships of a frustrated Lewis pair (FLP) at the atomic level is key to yielding high efficiency in activating chemically "inert" molecules into value-added products. A sound strategy was developed herein through incorporating oxygen defects into a Zr-based metal-organic layer (Zr-MOL-D) and employing Lewis basic proximal surface hydroxyls for the in situ formation of solid heterogeneous FLP (Zr4-δ-VO-Zr-OH). Zr-MOL-D exhibits a superior CO2 to CO conversion rate of 49.4 µmol g-1 h-1 in water vapor without any sacrificing agent or photosensitizer, which is about 12 times higher than that of pure MOL (Zr-MOL-P), with extreme stability even after being placed for half a year. Theoretical and experimental results reveal that the introduction of FLP converts the process of the crucial intermediate COOH* from an endothermic reaction to an exothermic spontaneous reaction. This work is expected to provide new prospects for developing efficient MOL-based photocatalysts in FLP chemistry through a sound defect-engineering strategy.

19.
Molecules ; 29(8)2024 Apr 17.
Article in English | MEDLINE | ID: mdl-38675633

ABSTRACT

Surface charges of catalysts have important influences on the thermodynamics and kinetics of electrochemical reactions. Herein, we develop a modified version of the grand-canonical potential kinetics (GCP-K) method based on density functional theory (DFT) calculations to explore the effect of surface charges on reaction thermodynamics and kinetics. Using the hydrogen evolution reaction (HER) on the Pt(111) surface as an example, we show how to track the change of surface charge in a reaction and how to analyze its influence on the kinetics. Grand-canonical calculations demonstrate that the optimum hydrogen adsorption energy on Pt under the standard hydrogen electrode condition (SHE) is around -0.2 eV, rather than 0 eV established under the canonical ensemble, due to the high density of surface negative charges. By separating the surface charges that can freely exchange with the external electron reservoir, we obtain a Tafel barrier that is in good agreement with the experimental result. During the Tafel reaction, the net electron inflow into the catalyst leads to a stabilization of canonical energy and a destabilization of the charge-dependent grand-canonical component. This study provides a practical method for obtaining accurate grand-canonical reaction energetics and analyzing the surface charge induced changes.

20.
PeerJ ; 12: e17078, 2024.
Article in English | MEDLINE | ID: mdl-38618569

ABSTRACT

Dynamic functional connectivity, derived from resting-state functional magnetic resonance imaging (rs-fMRI), has emerged as a crucial instrument for investigating and supporting the diagnosis of neurological disorders. However, prevalent features of dynamic functional connectivity predominantly capture either temporal or spatial properties, such as mean and global efficiency, neglecting the significant information embedded in the fusion of spatial and temporal attributes. In addition, dynamic functional connectivity suffers from the problem of temporal mismatch, i.e., the functional connectivity of different subjects at the same time point cannot be matched. To address these problems, this article introduces a novel feature extraction framework grounded in two-directional two-dimensional principal component analysis. This framework is designed to extract features that integrate both spatial and temporal properties of dynamic functional connectivity. Additionally, we propose to use Fourier transform to extract temporal-invariance properties contained in dynamic functional connectivity. Experimental findings underscore the superior performance of features extracted by this framework in classification experiments compared to features capturing individual properties.

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