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Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS force field

Journal of Aerosol science 2025年 188卷

作者： Jeong, Seung Weon Kim, Yeonseo Lim, Hyung-Kyu Chan Kim, Min Song, Chul Han Lee, Sangheon Department of Chemical Engineering and Materials Science Ewha Womans University 52 Ewhayeodae-gil Seodaemun-gu Seoul03760 Korea Republic of Graduate Program in System Health Science and Engineering Ewha Womans University 52 Ewhayeodae-gil Seodaemun-gu Seoul03760 Korea Republic of Division of Chemical Engineering and Bioengineering Kangwon National University Chuncheon Gangwon-do24341 Korea Republic of Department of Chemical Engineering Jeju National University Jeju63243 Korea Republic of Gwangju Institute of Science and Technology Gwangju61005 Korea Republic of

Chemical pollutant molecules dispersed in the atmosphere in the form of particulate matter are harmful to humans. Accurate data sets on the volatility of particulate matter components are required to address the ongoing issues of air pollution, as volatility determines the distribution of particulate components between gas and particle phases. Herein, we estimate the volatility for representative components of particulate matter by calculating the enthalpy of vaporization using molecular dynamics simulations. Compared with conventional static prediction methods such as Hansen solubility parameter and conductor-like screening model methods, the molecular dynamics method proves to effectively and accurately predict enthalpies of vaporization for a wide range of particulate matter components without additional parameter optimization. Using the molecular dynamics approach, we calculate enthalpies of vaporization for 71 representative organic species that could be primary particulate matter sources. The predicted enthalpy of vaporization values can be used as a fundamental data set for future air quality modeling and scientific understanding of the formation of particulate matter. Given the limitations in experimentally characterizing the volatility of various components in particulate matter, we envisage that our dynamical method based on the evaluation of intermolecular interactions can also be used to study the dynamics associated with the formation of particulate matter in addition to providing thermodynamic data. © 2025 Elsevier Ltd

关键词： Air quality

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Model for Anomaly Detection in Reducing Water Losses in the Distribution Network of Peru using Machine Learning Algorithms

Model for Anomaly Detection in Reducing Water Losses in the ...

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Software engineering and Computer science (CSECS), International Conference on

作者： Mayra Rivera Pricila Lucero José Luis Castillo-Sequera Lenis Wong Information Systems Engineering Program Universidad Peruana de Ciencias Aplicadas Lima Peru Department of Computer Science Group: Health Computing and Intelligent System Universidad de Alcalá Alcalá de Henares Spain

ISBN: (数字)9798331522216

ISBN: (纸本)9798331522223

Water leakage in distribution networks is a significant challenge, especially in regions with limited infrastructure like Huancayo, Peru, where losses account for 32.82% of the distributed volume. This study introduces a machine learning-based approach to detect leaks using four algorithms: Autoencoder LSTM, Isolation Forest, One-Class SVM, and K-Nearest Neighbors (KNN). The methodology involved preprocessing historical consumption data (2018–2024) into 12-month temporal sequences per client and evaluating the models based on F1 Score, Precision, and Mean Absolute Error (MAE). Among the algorithms, the Autoencoder LSTM demonstrated superior performance with the highest precision (0.89) and the lowest MAE (0.00402). Its robustness in high-variability contexts enables early and reliable leak detection, providing a cost-effective solution for optimizing water management in resource-constrained environments.

关键词： Support vector machines Machine learning algorithms Autoencoders Distribution networks Forestry Nearest neighbor methods Robustness Leak detection Long short term memory Water resources

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Dimensionality reduction in 3D causal deep learning for neuroimage generation: an evaluation study

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Journal of Medical Imaging 2025年第2期12卷

作者： Ohara, Erik Y. Vigneshwaran, Vibujithan Souza, Raissa Vamosi, Finn G. Wilms, Matthias Forkert, Nils D. University of Calgary Biomedical Engineering Graduate Program Calgary AB Canada University of Calgary Department of Radiology Calgary AB Canada University of Calgary Hotchkiss Brain Institute Calgary AB Canada University of Calgary Alberta Children's Hospital Research Institute Calgary AB Canada University of Calgary Department of Computer Science Calgary AB Canada University of Calgary Departments of Pediatrics and Community Health Sciences Calgary AB Canada

Purpose: Causal deep learning (DL) using normalizing flows allows the generation of true counterfactual images, which is relevant for many medical applications such as explainability of decisions, image harmonization, and in-silico studies. However, such models are computationally expensive when applied directly to high-resolution 3D images and, therefore, require image dimensionality reduction (DR) to efficiently process the data. The goal of this work was to compare how different DR methods affect counterfactual neuroimage generation. Approach: Five DR techniques [2D principal component analysis (PCA), 2.5D PCA, 3D PCA, autoencoder, and Vector Quantised-Variational AutoEncoder] were applied to 23,692 3D brain images to create low-dimensional representations for causal DL model training. Convolutional neural networks were used to quantitatively evaluate age and sex changes on the counterfactual neuroimages. Age alterations were measured using the mean absolute error (MAE), whereas sex changes were assessed via classification accuracy. Results: The 2.5D PCA technique achieved the lowest MAE of 4.16 when changing the age variable of an original image. When sex was changed, the autoencoder embedding led to the highest classification accuracy of 97.84% while also significantly impacting the age variable predictions, increasing the MAE to 5.24 years. Overall, 3D PCA provided the best balance, with an age prediction MAE of 4.57 years while maintaining 94.01% sex classification accuracy when altering the age variable and 94.73% sex classification accuracy and the lowest age prediction MAE (3.84 years) when altering the sex variable. Conclusions: 3D PCA appears to be the best-suited DR method for causal neuroimage analysis. © 2025 Society of Photo-Optical Instrumentation Engineers (SPIE).

关键词： causal artificial intelligence causality deep learning dimensionality reduction generative models normalizing flows

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Corrigendum to "Effect of cell imprinting on viability and drug susceptibility of breast cancer cells to doxorubicin" [Acta Biomaterialia, 2020, 113, 119-129] (Acta Biomaterialia (2020) 113 (119–129), (S1742706120303287), (10.1016/***.2020.06.007))

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Acta Biomaterialia 2025年 198卷 571-572页

作者： Shahriyari, Fatemeh Janmaleki, Mohsen Sharifi, Shahriar Hesar, Milad Eyvazi Hoshian, Sasha Taghiabadi, Reza Razaghian, Ahmad Ghadiri, Majid Peirovi, Afshin Mahmoudi, Morteza Nezhad, Amir Sanati Khademhosseini, Ali Division of Engineering in Medicine Department of Medicine Brigham and Women's Hospital Harvard Medical School CambridgeMA United States Division of Health Sciences & Technology Harvard-Massachusetts Institute of Technology Massachusetts Institute of Technology CambridgeMA United States Department of Materials Engineering Faculty of Engineering Imam Khomeini International University Qazvin Iran Biomedical Engineering Graduate Program University of Calgary Canada Precision Health Program and Department of Radiology Michigan State University East LansingMI48824 United States RWTH Aachen University Templergraben 55 Aachen52062 Germany Department of Chemistry and Materials Science Aalto University School of Chemical Engineering Espoo Finland Department of Mechanical Engineering Faculty of Engineering Imam Khomeini International University Qazvin Iran Nano-Biotechnology Department Pasteur Institute of Iran Tehran Iran Departments of Bioengineering Chemical and Biomolecular Engineering and Radiological Sciences Center for Minimally Invasive Therapeutics California NanoSystems Institute University of California – Los Angeles Los AngelesCA United States Terasaki Institute for Biomedical Innovation Los AngelesCA United States

The authors regret to report that the images for panels h (Plain PDMS) and I (MCF7-imprinted PDMS) in Fig. 3 were mistakenly taken from the same dataset, resulting in the omission of the correct image in panel h for the Plain PDMS day 7 image. We sincerely apologize for this error. For an accurate representation, please see the corrected Fig. 3 provided here along with its original figure caption. This does not affect the validity of the statistical analyses or the overall conclusions drawn from the study. © 2025

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Simultaneous assessment of blood flow changes in femoral artery and skeletal muscle microvasculature using pulsed-wave and power Doppler ultrasonography

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European Journal of Applied Physiology 2025年 1-11页

作者： Izumi, Kazuma Shiozawa, Kana Kano, Yutaka Katayama, Keisho Tanaka, Noriko Akima, Hiroshi Graduate School of Education and Human Development Nagoya University 1 Furo Chikusa Aichi Nagoya 464-8601 Japan Graduate School of Medicine Nagoya University 65 Tsurumai Showa Aichi Nagoya 466-8550 Japan Research Fellow of Japan Society for the Promotion of Science 5-3-1 Kojimachi Chiyoda Tokyo 102-0083 Japan Department of Engineering Science Bioscience and Technology Program University of Electro-Communications 1-5-1 Chofugaoka Chofu Tokyo 182-8585 Japan Research Center of Health Physical Fitness and Sports Nagoya University 1 Furo Chikusa Aichi Nagoya 464-8601 Japan

Purpose: The purpose of this study was to evaluate blood flow changes in femoral artery and skeletal muscle microvasculature during intermittent submaximal isometric knee extension. Methods: Seventeen healthy young males (19.7 ± 1.2 years) performed intermittent (5 s on, 5 s off) isometric knee extension. Five contractions were performed at each force level of 10%, 30%, 50%, and 70% of maximal voluntary contraction (MVC) at random with a 10-min rest between sets. We measured right femoral artery blood flow by pulsed-wave Doppler ultrasonography and intramuscular blood flow in the vastus lateralis of the right mid-thigh by power Doppler ultrasonography, simultaneously. Both femoral artery and intramuscular blood flow were normalized by the peak value for each participant and represented as %Peak. Time-to-peak was defined as the time from the end of exercise to the peak. Results: %Peak of femoral artery blood flow was significantly higher than that of intramuscular blood flow at the baseline and following contractions at 10% MVC (P < 0.01). The time-to-peak during the post-exercise of intramuscular blood flow was significantly longer than that of femoral artery blood flow following contractions at 70% MVC (P < 0.01). Conclusions: These results indicate that blood flow increases appeared slowly in skeletal muscle microvasculature than in femoral artery after intermittent submaximal isometric knee extension, suggesting that differences in vascular reactivity and blood flow regulation could exist between femoral artery and skeletal muscle microvasculature in healthy young males. © The Author(s) 2025.

关键词： Exercise Femoral artery blood flow Intramuscular blood flow Muscle oxygenation Power Doppler ultrasonography

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Generalization is not a universal guarantee: Estimating similarity to training data with an ensemble out-of-distribution metric

arXiv

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arXiv 2025年

作者： Schreyer, W. Max Anderson, Christopher Thompson, Reid F. Computational Biology Program Oregon Health & Science University PortlandOR United States Department of Biomedical Engineering Oregon Health & Science University PortlandOR United States Portland VA Research Foundation PortlandOR United States Department of Radiation Medicine Oregon Health & Science University PortlandOR United States Department of Medical Informatics and Clinical Epidemiology Oregon Health & Science University PortlandOR United States Division of Hospital and Specialty Medicine VA Portland Healthcare System PortlandOR United States

Failure of machine learning models to generalize to new data is a core problem limiting the reliability of AI systems, partly due to the lack of simple and robust methods for comparing new data to the original training dataset. We propose a standardized approach for assessing data similarity in a model-agnostic manner by constructing a supervised autoencoder for generalizability estimation (SAGE). We compare points in a low-dimensional embedded latent space, defining empirical probability measures for k-Nearest Neighbors (kNN) distance, reconstruction of inputs and task-based performance. As proof of concept for classification tasks, we use MNIST and CIFAR-10 to demonstrate how an ensemble output probability score can separate deformed images from a mixture of typical test examples, and how this SAGE score is robust to transformations of increasing severity. As further proof of concept, we extend this approach to a regression task using non-imaging data (UCI Abalone). In all cases, we show that out-of-the-box model performance increases after SAGE score filtering, even when applied to data from the model’s own training and test datasets. Our out-of-distribution scoring method can be introduced during several steps of model construction and assessment, leading to future improvements in responsible deep learning implementation. Copyright © 2025, The Authors. All rights reserved.

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The Bacterial Outer Membrane Vesicle-Cloaked Immunostimulatory Nanoplatform Reinvigorates T Cell Function and Reprograms Tumor Immunity

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ACS Nano 2025年 2025 May 20页

作者： Lin, Yu-Han Chen, Chia-Wei Chen, Mei-Yi Xu, Li Tian, Xuejiao Cheung, Siu-Hung Wu, Yen-Ling Siriwon, Natnaree Wu, Si-Han Mou, Kurt Yun Taiwan International Graduate Program in Molecular Medicine National Yang Ming Chiao Tung University and Academia Sinica Taipei 11529 Taiwan Graduate Institute of Nanomedicine and Medical Engineering Taipei Medical University Taipei 11031 Taiwan Institute of Biomedical Sciences Academia Sinica Taipei 11529 Taiwan Research Center for Applied Sciences Academia Sinica Taipei 11529 Taiwan Chakri Naruebodindra Medical Institute Faculty of Medicine Ramathibodi Hospital Mahidol University Samutprakarn 10540 Thailand International Ph.D. Program in Biomedical Engineering Taipei Medical University Taipei 11031 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Engineering and System Science National Tsing Hua University Hsinchu 30013 Taiwan

Bacterial outer membrane vesicles (OMVs) represent powerful immunoadjuvant nanocarriers with the capacity to reprogram the tumor microenvironment (TME) and activate immune responses. Here, we investigate a nanotherapeutic platform integrating immunostimulatory cytosine-phosphate-guanine oligodeoxynucleotides (CpG-ODNs, hereafter termed CpG) into mesoporous silica nanoparticles cloaked with OMVs (CpG@MSN-PEG/PEI@OMVs) for cancer immunotherapy. systemic administration of these nanohybrids facilitates precise tumor targeting, induces antitumor cytokines such as IFNγ, and suppresses immunosuppressive cytokine TGF-β, reshaping the TME. Additionally, CpG@MSN-PEG/PEI@OMVs promote M1 macrophage polarization, dendritic cell maturation, and the generation of durable tumor-specific immune memory, resulting in pronounced tumor regression with minimal systemic toxicity. The platform demonstrates efficacy against metastatic and solid tumor models including 4T1 breast and MC38 colorectal cancers. Transcriptomic analyses reveal that CpG@MSN-PEG/PEI@OMVs enhance mitochondrial oxidative phosphorylation in T cells within tumor-draining lymph nodes, mitigating T cell exhaustion and restoring metabolic fitness. These results support the potential of CpG@MSN-PEG/PEI@OMVs as a modular nanoplatform to modulate innate and adaptive immunity in cancer immunotherapy. © 2025 The Authors. Published by American Chemical Society.

关键词： bacterial outer membrane vesicles mesoporous silica nanoparticles mitochondrial activity T cell exhaustion phenotypes tumor microenvironment

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Characterizing Metabolites and Biotransformation in Lactic Acid Bacteria Fermented Millennium Cherry Tomato Juice Using Integrated Analytical Tools

SSRN

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SSRN 2025年

作者： Wang, Huixian Sakda, Patthanan Chen, Le Xie, Jingkai Yu, Jiahe Liu, Bingshu Vongsangnak, Wanwipa Wang, Ruimin School of Food Science and Engineering Key Laboratory of Food Nutrition and Functional Food of Hainan Province Hainan University Haikou570228 China Collaborative Innovation Center of One Health Hainan University Haikou570228 China Interdisciplinary Graduate Program in Bioscience Faculty of Science Kasetsart University Bangkok10900 Thailand Deparment of Zoology Faculty of Science Kasetsart University Bangkok10900 Thailand

Fermentation with lactic acid bacteria (LAB) enhances the nutritional value and flavor of food matrices. This study investigated the impact of P. acidilactici HNU168, B. lactis HNU329, and their combined fermentation on Millennium cherry tomato juice (MFJ). Fermentation boosted organic acids, total flavonoid content (TFC), xanthine oxidase (XOD) inhibitory activity, and antioxidant activities. Mixed-strain fermentation significantly increased antioxidant activity and lycopene content beyond single-strain fermentation. Non-targeted metabolomics identified 745 differential metabolites, mainly enriched in purine metabolism and phenylpropanoid biosynthetic pathways, facilitating key metabolite biotransformation. Notably, lycoperodine l, 3-(4-hydroxyphenyl) lactate, indole-3-lactic acid, and dihydrocoumarin increased significantly. Molecular docking and validation experiments of XOD inhibitory activity confirmed strong interactions between key metabolites and XOD. Also, electronic tongue analysis showed that LAB-fermented MFJ had increased richness and reduced bitterness and astringency. These results illustrate that LAB fermentation improves MFJ’s nutrition, bioactivity, and sensory properties, offering potential applications in functional foods or anti-hyperuricaemic foods. © 2025, The Authors. All rights reserved.

关键词： Fruit juices

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Nonsaturated large magnetoresistance and transport dynamics in a n-doped cryogenic WSe2 field-effect device

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Physical Review B 2025年第12期111卷 125307-125307页

作者： Wei-Chen Lin Ching-Chen Yeh Jia-Zhu Zou Nhat Anh Nguyen Phan Inayat Uddin Hai Yen Le Thi Kenji Watanabe Takashi Taniguchi Gil-Ho Kim Department of Engineering and System Science National Tsing Hua University Hsinchu 300 Taiwan Taiwan International Graduate Program Academia Sinica Taipei 115 Taiwan Department of Physics National Taiwan University Taipei 106 Taiwan Department of Electrical and Computer Engineering Sungkyunkwan University (SKKU) Suwon 164 Republic of Korea Sungkyunkwan Advanced Institute of Nano Technology (SAINT) Sungkyunkwan University (SKKU) Suwon 16419 Republic of Korea Research Center for Electronic and Optical Materials National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan Research Center for Materials Nanoarchitectonics National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan

Interest in the two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) continues to intensify, driven by their suitable band gaps to supplant silicon as next-generation semiconductor materials. Among various TMDs, tungsten diselenide (WSe2) is renowned for its superior electrical properties in carrier density and mobility under ambient conditions. Despite its notable attributes, the behavior of monolayer WSe2 in the electron-doped regime under cryogenic conditions remains largely uncharted, particularly concerning its magnetotransport properties. In this study, we reveal the transport mechanisms of monolayer WSe2 from high temperatures down to the cryogenic regime. As evident by Efros–Shklovskii variable-range hopping (E-S VRH) in the cryogenic regime, strong Coulomb interactions arise between electrons. Above 8 K, an uncommon nonsaturated quadratic large magnetoresistance (MR) can be explained by the wave-function shrinkage model, which is consistent with the E-S VRH transport mechanism. Notably, the nonsaturated quadratic large MR shows a magnitude up to 1740% at 13 T. These findings underscore the potential applications for monolayer WSe2 in cryogenic field-effect devices, magnetic sensors, and memory devices and mark a significant advance in magnetotransport research.

关键词： Monolayers

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Asymmetric Modulation of Brain Connectivity by Anodal Transcranial Direct Current Stimulation in healthy Individuals: A Single-Blind, Randomized Sham-Controlled Trial

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Human Brain Mapping 2025年第7期46卷 e70218页

作者： Carther-Krone, Tiffany McAllister, Zachary A. Choi, Eun Hyung Ryner, Lawrence Ko, Ji Hyun Department of Human Anatomy and Cell Science Max Rady College of Medicine University of Manitoba Winnipeg Canada PrairieNeuro Research Centre Kleysen Institute for Advanced Medicine Winnipeg Health Science Centre Winnipeg Canada Department of Radiology Max Rady College of Medicine University of Manitoba Winnipeg Canada Graduate Program in Biomedical Engineering Price Faculty of Engineering University of Manitoba Winnipeg Canada

Transcranial direct current stimulation (tDCS) applied to the dorsolateral prefrontal cortex (DLPFC) has shown asymmetric behavioral effects, though the underlying neurophysiological mechanisms remain unclear. In this preliminary study with 34 healthy individuals, tDCS was applied to either the left or right DLPFC or a sham group. Behavioral and neurophysiological changes were examined by the Stroop test and resting-state fMRI, respectively, which were measured before and after a 15-min tDCS session. Seed-to-voxel connectivity analysis with seeds placed under the tDCS target regions (F3 and F4) showed no significant changes, but voxel-to-voxel whole-brain intrinsic connectivity (IC) analysis revealed significant 3 × 2 interaction effects (stimulation site × time) in the right DLPFC (18 mm off from the F4). Post hoc analysis showed that only the right DLPFC stimulation led to an increase in IC from pre- to post-stimulation. Consistent with this finding, right DLPFC stimulation improved Stroop task performance measured by increased interference score, which represents better inhibition of irrelevant information. These findings provide further insights into the hemispheric difference of tDCS effects and its underlying neurophysiological mechanisms. However, the small sample size limits the generalizability of the results and necessitates further research with a larger cohort for confirmation. © 2025 The Author(s). Human Brain Mapping published by Wiley Periodicals LLC.

关键词： dorsolateral prefrontal cortex fMRI interference score intrinsic connectivity Stroop task transcranial direct current stimulation

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