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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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Porous silicon on paper sensors: Factors affecting biosensing performance 17

Porous silicon on paper sensors: Factors affecting biosensin...

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Frontiers in Biological Detection: From Nanosensors to Systems XVII 2025

作者： An, Huijin Laibinis, Paul E. Locke, Andrea K. Weiss, Sharon M. Interdisciplinary Material Science Program Vanderbilt University NashvilleTN37235 United States Department of Electrical and Computer Engineering Vanderbilt University NashvilleTN37235 United States Department of Chemical and Biomolecular Engineering Vanderbilt University NashvilleTN37235 United States Department of Chemistry Vanderbilt University NashvilleTN37235 United States Department of Biomedical Engineering Vanderbilt University NashvilleTN37235 United States

ISBN: (纸本)9781510684249

A paper-based biosensor integrating a functionalized porous silicon (PSi) membrane as the active sensing element for quantifiable protein detection has been developed. For similar short-time exposures to an analyte, improved molecular transport in PSi membranes when on paper leads to larger signal changes compared to traditional PSi films that remain on a silicon substrate. In this work, we discuss controlling the incubation time of the analyte and the overall testing time of the sensor by incorporating different combinations of wicking and absorbent paper beneath the PSi membrane. With this control, the PSi-on-paper sensor platform has the potential to serve as an effective low-cost rapid diagnostic test with highly sensitive, quantitative readout for a wide range of analytes. © 2025 SPIE.

关键词： Porous silicon

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Improving self-healing characteristics of polyurethane composite coatings by surface modification of polyaniline using dodecylamine

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engineering Failure Analysis 2025年 176卷

作者： Ahmad, Shoaib Nawaz, Muddasir Mohammad, Solaiman Al-Qahtani, Noora Kahraman, Ramazan Mansoor, Bilal Shakoor, R.A. Qatar University Doha2713 Qatar Materials Science & Technology Program College of Arts & Sciences Qatar University Doha2713 Qatar Department of Mechanical and Industrial Engineering Qatar University Doha2713 Qatar Department of Chemical Engineering College of Engineering Qatar University Doha2713 Qatar Qatar University Doha2713 Qatar Department of Materials Science and Engineering Texas A&M University College Station United States

Corrosion is one of the most critical problems affecting the structural integrity of metals. Polymeric nanocomposite coatings reinforced with anti-corrosive pigments are currently being used to mitigate corrosion. This study involves the synthesis of polyaniline (PANI) nanoparticles and their modification with dodecylamine (DOC), which functions as a corrosion inhibitor. Polyurethane coatings (PU-PANI@DOC) were developed by incorporating modified nanoparticles (PANI@DOC) into the polyurethane matrix, and blank polyurethane coatings (PU-blank) were prepared without any nanoparticles. Fourier-transform infrared spectroscopy (FTIR), Transmission electron microscopy, and Scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDX) analysis confirmed the successful modification of dodecylamine (DOC) with the surface of polyaniline (PANI) nanoparticles. The electrochemical impedance spectroscopy (EIS) and salt spray test (SST) revealed that the impedance values of the modified coating follow an inclined trend (1010 Ω.cm2) in comparison with PU-blank coatings (107 Ω.cm2) after the 14th day of immersion in 3.5 wt% NaCl. Moreover, the hydrophobic characteristics of PANI@DOC nanoparticles shift the contact angle from 60° to 90°, thus lowering the wettability nature of modified coatings. Overall, Polyurethane coatings (PU-PANI@DOC) exhibiting potential attributes such as barrier properties, hydrophobic nature, inhibition effect, and high compatibility with polyurethane matrix can be a suitable material for the development of smart self-healing coatings to protect the metals from the hostile effects of corrosion. © 2025 Elsevier Ltd

关键词： Fourier transform infrared spectroscopy

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Design and optimization of a fluid flow splitting device for low-flow applications

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SLAS Technology 2025年 32卷 100305页

作者： Yates, Alexis K. Murray, Heather N. Lippmann, Ethan S. Interdisciplinary Materials Science Program Vanderbilt University NashvilleTN United States Chemical and Biomolecular Engineering Department Vanderbilt University NashvilleTN United States

Microfluidic devices are defined by the application of fluid flow to micron-scale features. Inherent to most experiments involving microfluidic devices is the need to precisely and reproducibly control fluid flow at the microliter scale, often through multiple inlet ports on a single device. While the number of fluid channels per device varies, perfusing multiple inputs requires either the use of multiple flow controllers (often syringe or peristaltic pumps) or the ability to evenly divide fluid across outlets. Towards the latter approach, while a handful of commercial systems exist for splitting fluid flow, these set-ups require significant financial investment, multiple flow control and sensing components, and restrict the user to a predetermined perfusion control system. Simple in-line splitting devices, such a manifolds or T junctions, fail to achieve flow splitting at low flow rates often used in microfluidic systems. To increase capabilities for flow-controlled experiments, we performed experimental analyses of the physical considerations governing even flow splitting under low flow, leading to the design of a microdevice (µ-Split) that can be directly inserted into existing microfluidic set-ups. The µ-Split allows for reproducible, even flow splitting from 10 uL/min to > 2.5 mL/min. By testing multiple device geometries in combination with multiphysics simulations, we identified the design and fabrication features underlying the splitting precision achieved by the µ-Split. Overall, this work provides a useful tool to simplify microfluidic experiments that require evenly divided flow streams, while minimizing the overall device footprint. © 2025

关键词： Microfluidics

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Human induced pluripotent stem cell derived nanovesicles for cardiomyocyte protection and proliferation

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Bioactive Materials 2025年 50卷 585-602页

作者： Wei, Yuhua Geng, Xiaoxiao You, Qing Zhang, Yu Cao, Fangfang Narayanan, Gunaseelan Nguyen, Thanh Chen, Xiaoyuan Zhang, Jianyi Ye, Lei Department of Diagnostic Radiology Yong Loo Lin School of Medicine National University of Singapore 1190742 United States Department of Chemical and Biomolecular Engineering College of Design and Engineering National University of Singapore 1175753 Singapore Department of Biomedical Engineering College of Design and Engineering National University of Singapore 1175754 Singapore Department of Pharmacy and Pharmaceutical Sciences Faculty of Science National University of Singapore 1175445 Singapore Clinical Imaging Research Centre Centre for Translational Medicine Yong Loo Lin School of Medicine National University of Singapore 1175996 Singapore Nanomedicine Translational Research Program Yong Loo Lin School of Medicine National University of Singapore 1175977 Singapore Theranostics Center of Excellence (TCE) Yong Loo Lin School of Medicine National University of Singapore 1386678 Singapore Institute of Molecular and Cell Biology Agency for Science Technology and Research (A∗STAR) 138673 United States

It remains a significant challenge to reactivate the cell cycle activity of adult mammalian cardiomyocytes (CMs). This study created a hypo-immunogenic human induced pluripotent stem cell (hiPSC) line using clustered regularly interspaced palindromic repeats (CRISPR)/Cas9 gene editing to knockout β2-microglobulin in hiPSCs (^B2MKOhiPSCs) for manufacturing nanovesicles (^B2MKOhiPSC-NVs). Approximately 9500 ^B2MKOhiPSC-NVs were produced from a single ^B2MKOhiPSC. Proteomic analyses indicated that, compared to ^B2MKOhiPSCs, the cargos of ^B2MKOhiPSC-NVs were enriched in spindle and chromosomal proteins, as well as proteins that regulate the cell cycle and scavenge reactive oxygen species (ROS). When administrated to hiPSCs derived CMs (hiPSC-CMs), ^B2MKOhiPSC-NVs reduced lactate dehydrogenase leakage and apoptosis in hypoxia-cultured hiPSC-CMs through activating the AKT pathway, protected hiPSC-CMs from H₂O₂-induced damage by ROS scavengers in the NV cargo, increased hiPSC-CM proliferation via the YAP pathway, and were hypoimmunogenic when co-cultured with human CD8⁺ T cells or delivered to mice. Furthermore, when ^B2MKOhiPSC-NVs or 0.9 % NaCl were intramyocardially injected into mice after cardiac ischemia/reperfusion injury, cardiac function and infarct size, assessed 4 weeks later, were significantly improved in the ^B2MKOhiPSC-NV group, with increased mouse CM survival and cell cycle activity. Thus, the proteins in the ^B2MKOhiPSC-NV cargos convergently activated the AKT pathway, scavenged ROS to protect CMs, and upregulated YAP signaling to induce CM cell cycle activity. Thus, ^B2MKOhiPSC-NVs hold great potential for cardiac protection and regeneration. © 2025 The Authors

关键词： Cell cycle Myocardial protection Nanovesicles Pluripotent stem cells Regeneration

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Autolysosomal Dysfunction in Obesity-induced Metabolic Inflammation and Related Disorders

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Current Obesity Reports 2025年第1期14卷 1-16页

作者： Cheong, Lenny Yi Tong Saipuljumri, Eka Norfaishanty Loi, Gavin Wen Zhao Zeng, Jialiu Lo, Chih Hung Lee Kong Chian School of Medicine Nanyang Technological University Singapore 308232 Singapore Program in Neuroscience & Cognitive Science University of Arizona Tucson 85721 AZ United States School of Biomedical Sciences The University of Queensland St Lucia 4072 QLD Australia Department of Biomedical and Chemical Engineering Syracuse University Syracuse 13244 NY United States Interdisciplinary Neuroscience Program Syracuse University Syracuse 13244 NY United States Department of Biology Syracuse University Syracuse 13244 NY United States

Purpose of Review: Obesity is a global health crisis affecting individuals across all age groups, significantly increasing the risk of metabolic disorders such as type 2 diabetes (T2D), metabolic dysfunction-associated fatty liver disease (MAFLD), and cardiovascular diseases. The World Health Organization reported in 2022 that 2.5 billion adults were overweight, with 890 million classified as obese, emphasizing the urgent need for effective interventions. A critical aspect of obesity’s pathophysiology is meta-inflammation—a chronic, systemic low-grade inflammatory state driven by excess adipose tissue, which disrupts metabolic homeostasis. This review examines the role of autolysosomal dysfunction in obesity-related metabolic disorders, exploring its impact across multiple metabolic organs and evaluating potential therapeutic strategies that target autophagy and lysosomal function. Recent Findings: Emerging research highlights the importance of autophagy in maintaining cellular homeostasis and metabolic balance. Obesity-induced lysosomal dysfunction impairs the autophagic degradation process, contributing to the accumulation of damaged organelles and toxic aggregates, exacerbating insulin resistance, lipotoxicity, and chronic inflammation. Studies have identified autophagic defects in key metabolic tissues, including adipose tissue, skeletal muscle, liver, pancreas, kidney, heart, and brain, linking autophagy dysregulation to the progression of metabolic diseases. Preclinical investigations suggest that pharmacological and nutritional interventions—such as AMPK activation, caloric restriction mimetics, and lysosomal-targeting compounds—can restore autophagic function and improve metabolic outcomes in obesity models. Summary: Autolysosomal dysfunction is a pivotal contributor to obesity-associated metabolic disorders, influencing systemic inflammation and metabolic dysfunction. Restoring autophagy and lysosomal function holds promise as a therapeutic strategy to miti

关键词： Autophagy function Lysosomal acidification Metabolic inflammation Neurodegeneration Neuroinflammation Therapeutic strategies

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Surface-Aligned Cholesteric Liquid Crystalline Elastomers with Tunable Mechanical Properties via Thiol-Ene Chemistry

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Macromolecules 2025年

作者： Phillips, Alexis T. Chen, Judy C. Kennedy, David T. White, Timothy J. Department of Chemical and Biological Engineering University of Colorado Boulder 80309 CO United States Material Science and Engineering Program University of Colorado Boulder 80309 CO United States

Cholesteric liquid crystals (CLCs) exhibit Bragg reflection due to their spontaneous self-assembly into a one-dimensional photonic structure. Retaining this cholesteric order in a polymer network requires functionalizing liquid crystals with reactive end groups. However, conventional chemistries for synthesizing cholesteric liquid crystalline polymers often result in poor surface alignment and reduced optical quality. In this work, we investigate a thiol-ene step-growth polymerization approach to fabricate cholesteric liquid crystalline elastomers (CLCEs) with tunable mechanical properties and improved optical quality. By varying the cross-link density, we systematically study the effects on haze, cross-linking degree, and mechanical response. Compared to existing cholesteric liquid crystalline polymers, the thiol-ene-based CLCEs exhibit enhanced surface alignment, reduced haze, and greater mechanical tunability. These materials are further benchmarked against CLCEs synthesized via thiol-acrylate chain transfer polymerization, highlighting the advantages of the thiol-ene reaction for achieving precisely controlled properties in cholesteric polymer networks. © 2025 American chemical Society.

关键词： Cholesteric liquid crystals

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Cytocompatible and antibacterial Fe-, Cu- and Zn-substituted calcium hydroxyapatite materials for skin applications

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Ceramics International 2025年第9期51卷 11286-11296页

作者： Lukaviciute, L. Lukowiak, A. Stankeviciute, Z. Junka, A. Mortimer, M. Zarkov, A. Yang, J.-C. Ganceviciene, R. Kareiva, A. Faculty of Chemistry and Geosciences Vilnius University Naugarduko st. 24 Vilnius03225 Lithuania Institute of Low Temperature and Structure Research Polish Academy of Sciences Okolna 2 Wroclaw50422 Poland Department of Pharmaceutical Microbiology and Parasitology Wroclaw Medical University Borowska 211A Wroclaw50556 Poland Laboratory of Environmental Toxicology National Institute of Chemical Physics and Biophysics Akadeemia tee 23 Tallinn12618 Estonia Graduate Institute of Nanomedicine and Medical Engineering International Ph.D. Program in Biomedical Engineering College of Biomedical Engineering Research Center of Biomedical Device Research Center of Digital Oral Science and Technology Taipei Medical University Taiwan Faculty of Medicine Vilnius University M.K. Ciurlionio st. 21 Vilnius03101 Lithuania

Calcium hydroxyapatite (C10(PO4)6(OH)2;CHAp) and metal-substituted samples (Fe:CHAp, Cu:CHAp, and Zn:CHAp) were synthesized using a recently developed method. This method involved the wet precipitation of amorphous calcium phosphate (ACP), followed by solid-state reaction synthesis of α-tricalcium phosphate (α-TCP), and finally hydrothermal synthesis of CHAp. The effect of Fe3+, Cu2+, and Zn2+ substitution on the phase purity and antimicrobial properties of CHAp are summarized in this study. Notably, it highlights the phase purity of CHAp and Zn:CHAp (in the presence of Fe3+ and Cu2+ ions, the α- and β-TCP phases have formed) as well as the antimicrobial activity of Zn:CHAp and Cu:CHAp against Staphylococcus aureus and Candida albicans. The synthesized nanosized CHAp, Fe:CHAp, Cu:CHAp, and Zn:CHAp samples were used as additives in the preparation of skin creams. In vitro biological studies of the resulting skin creams demonstrated their antimicrobial activity against Pseudomonas aeruginosa, and showed a reduction in osteoblasts cells viability of in the range of 20–40 %. The addition of zinc enhances antimicrobial efficacy but reduces biocompatibility, while copper maintains both high antimicrobial activity and biocompatibility, making it more suitable for the development of medical or cosmetic materials. Dermal creams containing CHAp with copper and iron ions also show significant antimicrobial activity while preserving good cell viability. These results highlight the importance of optimizing the balance between antimicrobial effectiveness and biocompatibility in these materials. © 2024

关键词： Biocompatibility

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Real-time monitoring method of microbial growth using a simple pressure-based respiration detection system

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Analytical Biochemistry 2025年 703卷

作者： Shin, Nara Oh, Jinok Han, Yebin Lim, Gaeun Joo, Jeong Chan Jeon, Woo-Young Ahn, Jungoh Kim, Hee Taek Bhatia, Shashi Kant Yang, Yung-Hun Advanced Materials Program Department of Biological Engineering College of Engineering Konkuk University Seoul Korea Republic of Department of Chemical Engineering Kyung Hee University Gyeonggi-do Korea Republic of Chungbuk Korea Republic of Department of Food Science and Technology Chungnam National University Daejeon Korea Republic of Institute for Ubiquitous Information Technology and Applications Konkuk University Seoul Korea Republic of

Dry cell weight (DCW) and optical density (OD) measurement methods provide useful data for assessing microbial growth. However, their sampling process is labor-intensive and time-consuming. Therefore, we aimed to evaluate a method for measuring microbial growth through continuous CO2 measurement under aerobic conditions using a pressure-based respiration detection system, which is traditionally used in anaerobic environments and applies measurement of reduced pressure by capturing CO2 with KOH. The pressure reduction rate, OD, and DCW values were compared during Ralstonia eutropha H16 culture, which revealed a correlation of R2 of 0.99 between the pressure reduction and DCW and a change of DCW (g/L) per pressure (1 mbar) of −0.02 g/L. It showed theoretical limit of detection at 14.67 mbar corresponding to 0.0428 g/L of DCW and theoretical limit of quantification at 48.9 mbar as lower limits. When the pressure-based method was applied to compare carbon source utilization and growth of different strains, such as E. coli sp., Pseudomonas sp., Burkholderia sp., and Bacillus sp., it showed a high correlation with DCW. Overall, these results demonstrate that the pressure-based respiration detection system is a reliable tool for microbial growth monitoring and offers significant advantages by providing real-time data with less labor. © 2025 Elsevier Inc.

关键词： Dry cell weight Microaerobic Optical density Pressure Respiration detection system

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Exploring Carotenoid from Chlorella Sorokiniana as a Natural Alternative to Yellow Artificial Food Dyes: Stability and Application in Model System

SSRN

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SSRN 2025年

作者： Bianchini, Carlen Bettim Minatel, Gabriela Gomes Schappo, Flávia Barbosa Arend, Giordana Demaman de Mello Castanho Amboni, Renata Dias De Rosso, Veridiana Vera Nunes, Itaciara Larroza Graduate Program in Food Science Department of Food Science and Technology Federal University of Santa Catarina Florianópolis88034-001 Brazil Graduate Program in Food Engineering Department of Chemical Engineering and Food Engineering Federal University of Santa Catarina Florianópolis88040-900 Brazil Nutrition and Food Service Research Center Federal University of São Paulo Santos11015-020 Brazil

This study investigated ultrasound-assisted extraction using ethanol from Chlorella sorokiniana-derived carotenoids and encapsulation by co-crystallization. The carotenoid extract was quantified and identified (HPLC-DAD) and its encapsulation efficiency was assessed. Co-crystals were analyzed for FTIR spectra, morphology (SEM) and stability (moisture, water activity, carotenoid content, and color) over 90 days. Their potential as a natural dye in gelatin was also evaluated. Lutein and β-carotene were the major carotenoids, with an encapsulation efficiency of 53%. FTIR analysis of the co-crystals demonstrated characteristic functional groups of sucrose and carotenoids, while SEM revealed a porous structure with particles diameters ranging from 2 μm to 20 μm. Over storage, moisture, and water activity increased, while carotenoid content decreased. Yellow remained stable in co-crystals for 90 days, whereas gelatin powder showed reduced red and yellow colors. The color of the ready-to-serve gelatin remained stable for seven days. Co-crystals can replace artificial dyes and sugar in gelatin. © 2025, The Authors. All rights reserved.

关键词： Ethanol

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