This study presents a comprehensive full dynamic model designed for simulating liquid sloshing behavior within cylindrical tank structures. The model employs a discretization approach, representing the liquid as a net...This study presents a comprehensive full dynamic model designed for simulating liquid sloshing behavior within cylindrical tank structures. The model employs a discretization approach, representing the liquid as a network of interconnected spring-damper-mass systems. Key aspects include the adaptation of liquid discretization techniques to cylindrical lateral cross-sections and the calculation of stiffness and damping coefficients. External forces, simulating various vehicle maneuvers, are also integrated into the model. The resulting system of equations is solved using Maple Software with the Runge-Kutta-Fehlberg method. This model enables accurate prediction of liquid displacement and pressure forces, offering valuable insights for tank design and fluid dynamics applications. Ongoing refinement aims to broaden its applicability across different liquid types and tank geometries.展开更多
Carbon materials especially with hydrogenation have attracted wide attention for their novel physical and chemical properties and broad application prospects.A systematic theoretical simulation method accurately descr...Carbon materials especially with hydrogenation have attracted wide attention for their novel physical and chemical properties and broad application prospects.A systematic theoretical simulation method accurately describing atomic interactions for hydrogen-carbon systems is crucial for the design of carbon-based materials and their industrial applications.Multiphases of hydrogenated carbon materials,from crystal to amorphous,with covalent network and diverse chemical reactions bring huge difficulties to construct a general interatomic potential under various conditions.Here,we demonstrate a transferable active machine learning scheme with separated training of sub-feature spaces and target-oriented finetuning,and construct a general-purpose pre-trained machine learning potential(MLP)for hydrogen-carbon systems.The pre-trained MLP is further efficiently transferred to three target spaces of deposition,friction and fracture with scale reliability.This work provides a robust tool for the theoretical research of hydrogen-carbon systems and a general scheme for developing transferable MLPs in multiphase systems across compositional and conditional complexity.展开更多
Hydrogels are soft,highly absorbent and water-retaining polymers that are widely used in energy utilization.Molecular dynamics(MD)simulation is powerful in exploring micro/nano mechanisms and can assist material regul...Hydrogels are soft,highly absorbent and water-retaining polymers that are widely used in energy utilization.Molecular dynamics(MD)simulation is powerful in exploring micro/nano mechanisms and can assist material regulation and experimental design.This review summarizes recent MD simulations on the composition and structure characteristics of physically and chemically crosslinked hydrogels,focusing on the functionalities such as mechanical properties,heat transfer performance,hygroscopic properties and photocatalytic applications required in the energy conversion process.The fundamentals of MD simulations are also introduced,along with common modeling procedures for hydrogels.Literature review showed that MD simulations can visually display molecular-scale changes during cross-linking and absorption processes,thereby predicting changes in intermolecular interactions and associated microstructural change.Challenges for future research include constructing hydrogel networks that can be experimentally verified,and developing appropriate molecular force fields under various operating conditions.Incorporating quantum mechanics or coarse-graining methods in MD simulations further broaden its application into electronic or mesoscopic problems.Combining with machine learning,finite element or lattice Boltzmann methods may be also promising as it can be used to reveal the influence of 3D pores within hydrogels.This study aims to promote the use of MD simulations in exploring characteristics and mechanisms of hydrogel and other polymer materials in energy utilization.展开更多
BACKGROUND The therapeutic effects of a combination of Chinese medicines called Biyu decoction have been clinically verified,although its molecular targets in psoriasis remain unknown.AIM To explore the molecular mech...BACKGROUND The therapeutic effects of a combination of Chinese medicines called Biyu decoction have been clinically verified,although its molecular targets in psoriasis remain unknown.AIM To explore the molecular mechanisms of Biyu decoction for psoriasis treatment.METHODS In this network pharmacology and molecular docking study,the Traditional Chinese Medicine Systems Pharmacology database was searched for Biyu decoction active ingredients.GeneCards,Online Mendelian Inheritance in Man,PharmGkb,Therapeutic Target Database,and DrugBank databases were searched for psoriasis-related genes.The genes targeted by the decoction’s active ingredient and disease genes were intersected to obtain predictive targets of the drug during psoriasis treatment.Cytoscape 3.8.0 was used to construct a drug component/target disease network.The The functional protein association networks database and Cytoscape were used to construct a protein-protein interaction network and streamline the core network.The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes were used for pathway enrichment analysis.Molecular docking technology was used to verify the drug component/target disease network.RESULTS We screened 117 major active ingredients,including quercetin,kaempferol,naringenin,and acetyl-shikonin,and identified 213 gene targets,such as MAPK3,JUN,FOS,MYC,MAPK8,STAT3,and NFKBIA.Using a molecular docking analysis,the main active ingredients demonstrated good binding to the core targets.The Gene Ontology analysis showed that these ingredients were significantly associated with biological activities,such as transcription factor DNA binding,RNA polymerase II-specific DNA binding of transcription factors,and cytokine receptor binding;responses to lipopolysaccharides,molecules of bacterial origin,and oxidative stress;and were mainly distributed in membrane rafts,microdomains,and regions.The Kyoto Encyclopedia of Genes and Genomes analysis showed that decoction ingredients act on Th17 cell differentiation,tumor necrosis factor and mitogen-activated protein signaling pathways,the interleukin-17 signaling pathway,and the PI3K-Akt signaling pathway.CONCLUSION Biyu decoction may be effective against psoriasis through multi-component,multi-target,and multi-channel synergy.展开更多
It is the matter for achievement of the low carbon transport system that the excessive use of private vehicles can be controlled appropriately.Not only improvement of service level of modes except private vehicle,but ...It is the matter for achievement of the low carbon transport system that the excessive use of private vehicles can be controlled appropriately.Not only improvement of service level of modes except private vehicle,but also consciousness for environmental problem of individual trip maker is important for eco-commuting promotion.On the other hand,consciousness for environment would be changed by influence of other person.Accordingly,it is aimed in the study that the structure of decision-making process for modal shift to the eco-commuting mode in the local city is described considering environmental consciousness and social interaction.For the purpose,the consciousness for the environment problem and the travel behavior of the commuter at the suburban area in the local city are investigated by the questionnaire survey.The covariance structure about the eco-consciousness is analyzed with the database of the questionnaire survey by structural equation modeling.As the result,it can be confirmed with the structural equation model that the individual environmental consciousness is strongly related with the intention of self-sacrifice and is influenced with the local interaction of the individual connections.On the other hand,the intention of modal shift for the commuting mode is analyzed with the database of the questionnaire survey.It can be found out that the environmental consciousness is not statistically significant for commuting mode choice with the present poor level of service of public transport.However,the intention of self-sacrifice for the prevention of the global warming is statistically confirmed as the factor of modal shift with the operation of eco-commuting bus service with the RP/SP integrated estimation method.As the result,the multi-agent simulation system with social interaction model for eco consciousness is developed to measure the effect of the eco-commuting promotion.For the purpose,the carbon dioxide emission is estimated based on traffic demand and road network condition in the traffic environment model.On the other hand,the relation between agents is defined based on the small world network.The proposed multi-agent simulation is applied to measure the effect of the eco-commuting promotion such as improvement of level of service on the public transport or education of eco-consciousness.The effect of the promotion plan can be observed with the proposed multi-agent system.Finally,it can be concluded that the proposed multi-agent simulation with social interaction for eco-consciousness is useful for planning of eco-commuting promotion.展开更多
文摘This study presents a comprehensive full dynamic model designed for simulating liquid sloshing behavior within cylindrical tank structures. The model employs a discretization approach, representing the liquid as a network of interconnected spring-damper-mass systems. Key aspects include the adaptation of liquid discretization techniques to cylindrical lateral cross-sections and the calculation of stiffness and damping coefficients. External forces, simulating various vehicle maneuvers, are also integrated into the model. The resulting system of equations is solved using Maple Software with the Runge-Kutta-Fehlberg method. This model enables accurate prediction of liquid displacement and pressure forces, offering valuable insights for tank design and fluid dynamics applications. Ongoing refinement aims to broaden its applicability across different liquid types and tank geometries.
基金supported by the National Natural Science Foundation of China(Grant Nos.52225502,52305200)New Cornerstone Science Foundation through the XPLORER PRIZE,National Key Research and Development Program of China(2024YFB3410201,2018YFB0704300)+1 种基金Scientific and Technological Project of Yunnan Precious Metals Laboratory(YPML-20240502088)Key Research and Development Program of Yunnan Province(202203ZA080001).
文摘Carbon materials especially with hydrogenation have attracted wide attention for their novel physical and chemical properties and broad application prospects.A systematic theoretical simulation method accurately describing atomic interactions for hydrogen-carbon systems is crucial for the design of carbon-based materials and their industrial applications.Multiphases of hydrogenated carbon materials,from crystal to amorphous,with covalent network and diverse chemical reactions bring huge difficulties to construct a general interatomic potential under various conditions.Here,we demonstrate a transferable active machine learning scheme with separated training of sub-feature spaces and target-oriented finetuning,and construct a general-purpose pre-trained machine learning potential(MLP)for hydrogen-carbon systems.The pre-trained MLP is further efficiently transferred to three target spaces of deposition,friction and fracture with scale reliability.This work provides a robust tool for the theoretical research of hydrogen-carbon systems and a general scheme for developing transferable MLPs in multiphase systems across compositional and conditional complexity.
基金supported by National Natural Science Foundation of China(52122605,51936005)Guangzhou Science and Technology Plan Project(202201010112)supported by the Fundamental Research Funds for the Central Universities(2023ZYGXZR027).
文摘Hydrogels are soft,highly absorbent and water-retaining polymers that are widely used in energy utilization.Molecular dynamics(MD)simulation is powerful in exploring micro/nano mechanisms and can assist material regulation and experimental design.This review summarizes recent MD simulations on the composition and structure characteristics of physically and chemically crosslinked hydrogels,focusing on the functionalities such as mechanical properties,heat transfer performance,hygroscopic properties and photocatalytic applications required in the energy conversion process.The fundamentals of MD simulations are also introduced,along with common modeling procedures for hydrogels.Literature review showed that MD simulations can visually display molecular-scale changes during cross-linking and absorption processes,thereby predicting changes in intermolecular interactions and associated microstructural change.Challenges for future research include constructing hydrogel networks that can be experimentally verified,and developing appropriate molecular force fields under various operating conditions.Incorporating quantum mechanics or coarse-graining methods in MD simulations further broaden its application into electronic or mesoscopic problems.Combining with machine learning,finite element or lattice Boltzmann methods may be also promising as it can be used to reveal the influence of 3D pores within hydrogels.This study aims to promote the use of MD simulations in exploring characteristics and mechanisms of hydrogel and other polymer materials in energy utilization.
基金Supported by the National Natural Science Foundation of China(NSFC),No.81874393.
文摘BACKGROUND The therapeutic effects of a combination of Chinese medicines called Biyu decoction have been clinically verified,although its molecular targets in psoriasis remain unknown.AIM To explore the molecular mechanisms of Biyu decoction for psoriasis treatment.METHODS In this network pharmacology and molecular docking study,the Traditional Chinese Medicine Systems Pharmacology database was searched for Biyu decoction active ingredients.GeneCards,Online Mendelian Inheritance in Man,PharmGkb,Therapeutic Target Database,and DrugBank databases were searched for psoriasis-related genes.The genes targeted by the decoction’s active ingredient and disease genes were intersected to obtain predictive targets of the drug during psoriasis treatment.Cytoscape 3.8.0 was used to construct a drug component/target disease network.The The functional protein association networks database and Cytoscape were used to construct a protein-protein interaction network and streamline the core network.The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes were used for pathway enrichment analysis.Molecular docking technology was used to verify the drug component/target disease network.RESULTS We screened 117 major active ingredients,including quercetin,kaempferol,naringenin,and acetyl-shikonin,and identified 213 gene targets,such as MAPK3,JUN,FOS,MYC,MAPK8,STAT3,and NFKBIA.Using a molecular docking analysis,the main active ingredients demonstrated good binding to the core targets.The Gene Ontology analysis showed that these ingredients were significantly associated with biological activities,such as transcription factor DNA binding,RNA polymerase II-specific DNA binding of transcription factors,and cytokine receptor binding;responses to lipopolysaccharides,molecules of bacterial origin,and oxidative stress;and were mainly distributed in membrane rafts,microdomains,and regions.The Kyoto Encyclopedia of Genes and Genomes analysis showed that decoction ingredients act on Th17 cell differentiation,tumor necrosis factor and mitogen-activated protein signaling pathways,the interleukin-17 signaling pathway,and the PI3K-Akt signaling pathway.CONCLUSION Biyu decoction may be effective against psoriasis through multi-component,multi-target,and multi-channel synergy.
基金The research is granted by Japanese Ministry of Education as a part of Grants-in-Aid for Scientific Research,No.(C)22560533.The author records here warmest appreciation to the Resident Conference for Environment of Tokushima Prefecture for collecting the data in the field of actual travel behavior on the social experiment.
文摘It is the matter for achievement of the low carbon transport system that the excessive use of private vehicles can be controlled appropriately.Not only improvement of service level of modes except private vehicle,but also consciousness for environmental problem of individual trip maker is important for eco-commuting promotion.On the other hand,consciousness for environment would be changed by influence of other person.Accordingly,it is aimed in the study that the structure of decision-making process for modal shift to the eco-commuting mode in the local city is described considering environmental consciousness and social interaction.For the purpose,the consciousness for the environment problem and the travel behavior of the commuter at the suburban area in the local city are investigated by the questionnaire survey.The covariance structure about the eco-consciousness is analyzed with the database of the questionnaire survey by structural equation modeling.As the result,it can be confirmed with the structural equation model that the individual environmental consciousness is strongly related with the intention of self-sacrifice and is influenced with the local interaction of the individual connections.On the other hand,the intention of modal shift for the commuting mode is analyzed with the database of the questionnaire survey.It can be found out that the environmental consciousness is not statistically significant for commuting mode choice with the present poor level of service of public transport.However,the intention of self-sacrifice for the prevention of the global warming is statistically confirmed as the factor of modal shift with the operation of eco-commuting bus service with the RP/SP integrated estimation method.As the result,the multi-agent simulation system with social interaction model for eco consciousness is developed to measure the effect of the eco-commuting promotion.For the purpose,the carbon dioxide emission is estimated based on traffic demand and road network condition in the traffic environment model.On the other hand,the relation between agents is defined based on the small world network.The proposed multi-agent simulation is applied to measure the effect of the eco-commuting promotion such as improvement of level of service on the public transport or education of eco-consciousness.The effect of the promotion plan can be observed with the proposed multi-agent system.Finally,it can be concluded that the proposed multi-agent simulation with social interaction for eco-consciousness is useful for planning of eco-commuting promotion.
