The bioaccumulation and trophic transfer of pollutants in marine ecosystem members determine their ultimate ecological risks. Food web bioaccumulation models are widely used in scientific and regulatory programs to assess the bioaccumulation and ecological risks of pollutants at the ecosystem scale. The food web models are mainly established through concentration- and fugacity-based modeling approaches and include some chemical, food web-related, physiological and environmental factors. The models applied in the “forward approach” predict bioaccumulation and conduct internal exposure level-based ecological risk assessment (IEL-ERA), whereas those in the “reverse approach” are used to back-calculate the IEL-based predicted no-effect concentrations (PNECs) or environmental criteria. However, some challenges still exist in the application of food web model integrated risk assessment, including the lack of standardized/generalized frameworks, the lack of chemical- and species-specific toxicokinetic data and internal exposure (or tissue residue)-based toxicity data, and the lack of uncertainty-control methods in model estimation and parameterization. There are urgent requirements to improve models, integrate methods and update study designs in the assessment and prediction of “system-scale risks” of marine emerging organic pollutants.
{"title":"Food Web Bioaccumulation Model for Ecological Risk Assessment of Emerging Organic Pollutants in Marine Ecosystems: Principles, Advances and Challenges","authors":"Chuan-Sheng Sun, Rui Hou, Qian-Yi Huang, Zhi-Hua Li, Xiang-Rong Xu","doi":"10.1016/j.envpol.2024.125292","DOIUrl":"https://doi.org/10.1016/j.envpol.2024.125292","url":null,"abstract":"The bioaccumulation and trophic transfer of pollutants in marine ecosystem members determine their ultimate ecological risks. Food web bioaccumulation models are widely used in scientific and regulatory programs to assess the bioaccumulation and ecological risks of pollutants at the ecosystem scale. The food web models are mainly established through concentration- and fugacity-based modeling approaches and include some chemical, food web-related, physiological and environmental factors. The models applied in the “forward approach” predict bioaccumulation and conduct internal exposure level-based ecological risk assessment (IEL-ERA), whereas those in the “reverse approach” are used to back-calculate the IEL-based predicted no-effect concentrations (PNECs) or environmental criteria. However, some challenges still exist in the application of food web model integrated risk assessment, including the lack of standardized/generalized frameworks, the lack of chemical- and species-specific toxicokinetic data and internal exposure (or tissue residue)-based toxicity data, and the lack of uncertainty-control methods in model estimation and parameterization. There are urgent requirements to improve models, integrate methods and update study designs in the assessment and prediction of “system-scale risks” of marine emerging organic pollutants.","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"4 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142599671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-12DOI: 10.1146/annurev-statistics-112723-034351
Jing Huang, Jeffrey S. Morris
Infectious diseases pose a persistent challenge to public health worldwide. Recent global health crises, such as the COVID-19 pandemic and Ebola outbreaks, have underscored the vital role of infectious disease modeling in guiding public health policy and response. Infectious disease modeling is a critical tool for society, informing risk mitigation measures, prompting timely interventions, and aiding preparedness for healthcare delivery systems. This article synthesizes the current landscape of infectious disease modeling, emphasizing the integration of statistical methods in understanding and predicting the spread of infectious diseases. We begin by examining the historical context and the foundational models that have shaped the field, such as the SIR (susceptible, infectious, recovered) and SEIR (susceptible, exposed, infectious, recovered) models. Subsequently, we delve into the methodological innovations that have arisen, including stochastic modeling, network-based approaches, and the use of big data analytics. We also explore the integration of machine learning techniques in enhancing model accuracy and responsiveness. The review identifies the challenges of parameter estimation, model validation, and the incorporation of real-time data streams. Moreover, we discuss the ethical implications of modeling, such as privacy concerns and the communication of risk. The article concludes by discussing future directions for research, highlighting the need for data integration and interdisciplinary collaboration for advancing infectious disease modeling.
{"title":"Infectious Disease Modeling","authors":"Jing Huang, Jeffrey S. Morris","doi":"10.1146/annurev-statistics-112723-034351","DOIUrl":"https://doi.org/10.1146/annurev-statistics-112723-034351","url":null,"abstract":"Infectious diseases pose a persistent challenge to public health worldwide. Recent global health crises, such as the COVID-19 pandemic and Ebola outbreaks, have underscored the vital role of infectious disease modeling in guiding public health policy and response. Infectious disease modeling is a critical tool for society, informing risk mitigation measures, prompting timely interventions, and aiding preparedness for healthcare delivery systems. This article synthesizes the current landscape of infectious disease modeling, emphasizing the integration of statistical methods in understanding and predicting the spread of infectious diseases. We begin by examining the historical context and the foundational models that have shaped the field, such as the SIR (susceptible, infectious, recovered) and SEIR (susceptible, exposed, infectious, recovered) models. Subsequently, we delve into the methodological innovations that have arisen, including stochastic modeling, network-based approaches, and the use of big data analytics. We also explore the integration of machine learning techniques in enhancing model accuracy and responsiveness. The review identifies the challenges of parameter estimation, model validation, and the incorporation of real-time data streams. Moreover, we discuss the ethical implications of modeling, such as privacy concerns and the communication of risk. The article concludes by discussing future directions for research, highlighting the need for data integration and interdisciplinary collaboration for advancing infectious disease modeling.","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"15 1","pages":""},"PeriodicalIF":7.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Michael S. Esbach, Carlos Urgilés-Verdugo, Wendy R. Townsend, Carlos Yiyoguaje
Indigenous lands are increasingly recognized for their critical role in biodiversity conservation. However, concerns persist about the sustainability of hunting practices within these territories. This study investigates the long-term impact of Indigenous hunting practices on wildlife populations in the Cofán territory of Zábalo, Ecuador. We employed line transect surveys to estimate wildlife densities over three periods (2001–2003, 2006–2009, and 2018), focusing on 16 species that are integral to local livelihoods and subject to community management. Our results indicate generally stable or increasing populations for most species, particularly in nonhunted areas, where spatial restrictions are enforced. The Cofán's ability to sustainably manage relations between humans and wildlife is largely attributable to their adaptive management system, which includes species-specific regulations and spatial zoning, and is realized through community decision-making, knowledge sharing, and an ethos of care. These findings demonstrate that Indigenous stewardship can effectively sustain biodiversity in complex biocultural systems. The study underscores the importance of integrating Indigenous knowledge with scientific approaches to achieve long-term conservation goals.
{"title":"Hunting for Sustainability: Indigenous Stewardship in the Cofán Territory of Zábalo","authors":"Michael S. Esbach, Carlos Urgilés-Verdugo, Wendy R. Townsend, Carlos Yiyoguaje","doi":"10.1111/conl.13065","DOIUrl":"https://doi.org/10.1111/conl.13065","url":null,"abstract":"Indigenous lands are increasingly recognized for their critical role in biodiversity conservation. However, concerns persist about the sustainability of hunting practices within these territories. This study investigates the long-term impact of Indigenous hunting practices on wildlife populations in the Cofán territory of Zábalo, Ecuador. We employed line transect surveys to estimate wildlife densities over three periods (2001–2003, 2006–2009, and 2018), focusing on 16 species that are integral to local livelihoods and subject to community management. Our results indicate generally stable or increasing populations for most species, particularly in nonhunted areas, where spatial restrictions are enforced. The Cofán's ability to sustainably manage relations between humans and wildlife is largely attributable to their adaptive management system, which includes species-specific regulations and spatial zoning, and is realized through community decision-making, knowledge sharing, and an ethos of care. These findings demonstrate that Indigenous stewardship can effectively sustain biodiversity in complex biocultural systems. The study underscores the importance of integrating Indigenous knowledge with scientific approaches to achieve long-term conservation goals.","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"95 1","pages":""},"PeriodicalIF":8.5,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142599953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A Compound Self-Heater for Lithium-Ion Batteries at Low Temperature Based on Electromagnetic Induction","authors":"Yue Wang, Yunlong Shang, Lu Mao, Shiyu Wang, Xiangjun Li, Chenghui Zhang","doi":"10.1109/tie.2024.3488365","DOIUrl":"https://doi.org/10.1109/tie.2024.3488365","url":null,"abstract":"","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"7 1","pages":""},"PeriodicalIF":7.7,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142600941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn L. Bore, Odile Eisenstein, Michele Cascella
The preferred structures of lithium halides (LiX, with X = Cl, Br, I) in organic solvents have been the subject of a wide scientific debate, and a large variety of forms has been isolated and characterized by X-ray diffraction. The identified molecular scaffolds for LiX are diverse, often built on (LiX)n rings with a prevalence of rhomboidal arrangements and an appropriate number of solvent or Lewis base molecules coordinating the lithium ions. Much less is known about the structures of LiX in solution, limiting the understanding of the synergistic role of LiX in reactions with various organometallic complexes, as prominently represented by the turbo Grignard reaction. Here, we trained a machine learning potential on ab initio data to explore the complex conformational landscape for systems comprising four LiX moieties in tetrahydrofuran (THF). For all the considered halogens a large number of scaffolds were found at thermally accessible free energy values, indicating that LiX in solution are a diverse ensemble constituted of (LiX)n moieties of various sizes, completed by the appropriate number of coordinating THF. LiCl shows a preference for compact, pseudo-cubane Li4Cl4(THF)4 structures, coexisting with open rings. At concentrations close to the solubility limit, LiCl forms hexagonal structures, in analogy with literature observations on pre-nucleating NaCl. LiBr tends to favour less compact, more solvated aggregates. LiI significantly differs from the two other cases, producing highly solvated, monomeric, dimeric, or linear structures. This study provides a comprehensive view of LiX in organic solvent, revealing dynamical polymorphism that is not easily observable experimentally.
{"title":"Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials","authors":"Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn L. Bore, Odile Eisenstein, Michele Cascella","doi":"10.1039/d4sc04957h","DOIUrl":"https://doi.org/10.1039/d4sc04957h","url":null,"abstract":"The preferred structures of lithium halides (LiX, with X = Cl, Br, I) in organic solvents have been the subject of a wide scientific debate, and a large variety of forms has been isolated and characterized by X-ray diffraction. The identified molecular scaffolds for LiX are diverse, often built on (LiX)n rings with a prevalence of rhomboidal arrangements and an appropriate number of solvent or Lewis base molecules coordinating the lithium ions. Much less is known about the structures of LiX in solution, limiting the understanding of the synergistic role of LiX in reactions with various organometallic complexes, as prominently represented by the turbo Grignard reaction. Here, we trained a machine learning potential on ab initio data to explore the complex conformational landscape for systems comprising four LiX moieties in tetrahydrofuran (THF). For all the considered halogens a large number of scaffolds were found at thermally accessible free energy values, indicating that LiX in solution are a diverse ensemble constituted of (LiX)n moieties of various sizes, completed by the appropriate number of coordinating THF. LiCl shows a preference for compact, pseudo-cubane Li4Cl4(THF)4 structures, coexisting with open rings. At concentrations close to the solubility limit, LiCl forms hexagonal structures, in analogy with literature observations on pre-nucleating NaCl. LiBr tends to favour less compact, more solvated aggregates. LiI significantly differs from the two other cases, producing highly solvated, monomeric, dimeric, or linear structures. This study provides a comprehensive view of LiX in organic solvent, revealing dynamical polymorphism that is not easily observable experimentally.","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"13 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142600034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-12DOI: 10.1109/tte.2024.3496787
Reza Nasiri-Zarandi, Mohammad Farahzadi, Mohammad Sedigh Toulabi
{"title":"Thermal Modeling of an Outer Rotor PM Assisted SynRM for the Electric Bike Applications Using a New 3-D LPTN","authors":"Reza Nasiri-Zarandi, Mohammad Farahzadi, Mohammad Sedigh Toulabi","doi":"10.1109/tte.2024.3496787","DOIUrl":"https://doi.org/10.1109/tte.2024.3496787","url":null,"abstract":"","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"7 1","pages":""},"PeriodicalIF":7.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Intrinsically disordered proteins (IDPs) can form biomolecular condensates through phase separation. It is recognized that the conformation of IDPs in the dense and dilute phases, as well as at the interfaces of condensates, can critically impact their functionality. However, a residue-level understanding of the conformational transitions of IDPs during condensation remains elusive. In this study, we employ a coarse-grained polyampholyte model, comprising an equal number of oppositely charged residues—glutamic acid and lysine—whereby conformations and phase behavior can be tuned by altering the protein sequence. By manipulating sequence patterns from perfectly alternating to block-like, we obtain chains with ideal-like conformations to semi-compact structures in the dilute phase. In the dense phase, however, the chain conformation approaches that of an ideal chain, regardless of the sequence. Simulations across different concentrations reveal that chains transition from small oligomeric clusters in the dilute phase to the dense phase, with a gradual swelling of individual chains. These findings are further validated with naturally occurring protein sequences involved in biological condensate formation. Additionally, we show that chain conformations at the interface display a strong sequence dependence, remaining more collapsed than those in the bulk-like dense phase. This study provides detailed insights into how the conformations of a specific subclass of IDPs (lacking secondary structures) change within condensates and in solution, as governed by their sequences.
{"title":"Sequence-dependent Conformational Transitions of Disordered Proteins During Condensation","authors":"Jiahui Wang, Dinesh Devarajan, Keerthivasan Muthukumar, Youngchan Kim, Arash Nikoubashman, Jeetain Mittal","doi":"10.1039/d4sc05004e","DOIUrl":"https://doi.org/10.1039/d4sc05004e","url":null,"abstract":"Intrinsically disordered proteins (IDPs) can form biomolecular condensates through phase separation. It is recognized that the conformation of IDPs in the dense and dilute phases, as well as at the interfaces of condensates, can critically impact their functionality. However, a residue-level understanding of the conformational transitions of IDPs during condensation remains elusive. In this study, we employ a coarse-grained polyampholyte model, comprising an equal number of oppositely charged residues—glutamic acid and lysine—whereby conformations and phase behavior can be tuned by altering the protein sequence. By manipulating sequence patterns from perfectly alternating to block-like, we obtain chains with ideal-like conformations to semi-compact structures in the dilute phase. In the dense phase, however, the chain conformation approaches that of an ideal chain, regardless of the sequence. Simulations across different concentrations reveal that chains transition from small oligomeric clusters in the dilute phase to the dense phase, with a gradual swelling of individual chains. These findings are further validated with naturally occurring protein sequences involved in biological condensate formation. Additionally, we show that chain conformations at the interface display a strong sequence dependence, remaining more collapsed than those in the bulk-like dense phase. This study provides detailed insights into how the conformations of a specific subclass of IDPs (lacking secondary structures) change within condensates and in solution, as governed by their sequences.","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"10 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142600010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-12DOI: 10.1109/tte.2024.3496442
Han Zhou, Xiuhe Wang, Wenliang Zhao, Zezhi Xing, Jinpeng Liu
{"title":"Research on Magnetic Field Prediction of Synchronous Reluctance Motor Considering Structure of Multi-layer Flux Barrier and Saturation of Rotor Core","authors":"Han Zhou, Xiuhe Wang, Wenliang Zhao, Zezhi Xing, Jinpeng Liu","doi":"10.1109/tte.2024.3496442","DOIUrl":"https://doi.org/10.1109/tte.2024.3496442","url":null,"abstract":"","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"8 1","pages":""},"PeriodicalIF":7.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142600914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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