Interfacial modular assemblies of versatile polyphenols have attracted widespread interest in surface and materials engineering.In this study,natural polyphenol(tannic acid,TA)and nobiletin(NOB)can directly form binar...Interfacial modular assemblies of versatile polyphenols have attracted widespread interest in surface and materials engineering.In this study,natural polyphenol(tannic acid,TA)and nobiletin(NOB)can directly form binary carrier-free spherical nanoparticles(NT NPs)through synergistically driven by a variety of interactions(such as hydrogen bonding,oxidative reactions,etc.).The synthesis involves polyphenolic deposition on hydrophobic NOB nanoaggregates,followed by in situ oxidative self-polymerization.Interestingly,the assembled NT NPs exhibit controllable and dynamic changes in particle size during the initial stage.Ultimately,uniform and spherical NT NPs appear stable,with high loading capability,enabling incorporated NOB to preserve their function.Furthermore,in vitro evaluations demonstrate that the rational combination of polyphenol module and NOB can induce apoptosis and inhibit tumor metastasis for both lung cancer H1299 and human fibrosarcoma HT1080 cell lines.Notably,the optimized NT48 NPs were then verified in vivo experiments to achieve a promising synergistic anti-tumor efficacy.These findings not only provide new opportunities for the streamlined and sensible engineering of future polyphenol-based biomaterials,but also open up new prospects for the design of smallmolecule nature phytochemicals.展开更多
The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicom...The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of tempea＇ature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the Al203-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.展开更多
Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and comp...Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.展开更多
Computational time complexity analyzes of evolutionary algorithms （EAs） have been performed since the mid-nineties. The first results were related to very simple algorithms, such as the （1＋1）-EA, on toy problems....Computational time complexity analyzes of evolutionary algorithms （EAs） have been performed since the mid-nineties. The first results were related to very simple algorithms, such as the （1＋1）-EA, on toy problems. These efforts produced a deeper understanding of how EAs perform on different kinds of fitness landscapes and general mathematical tools that may be extended to the analysis of more complicated EAs on more realistic problems. In fact, in recent years, it has been possible to analyze the （1＋1）-EA on combinatorial optimization problems with practical applications and more realistic population-based EAs on structured toy problems. This paper presents a survey of the results obtained in the last decade along these two research lines. The most common mathematical techniques are introduced, the basic ideas behind them are discussed and their elective applications are highlighted. Solved problems that were still open are enumerated as are those still awaiting for a solution. New questions and problems arisen in the meantime are also considered.展开更多
Geothermal energy potential is usually discussed in the context of conventional or engineered systems and at the scale of an individual reservoir. Whereas exploration for conventional reservoirs has been relatively ea...Geothermal energy potential is usually discussed in the context of conventional or engineered systems and at the scale of an individual reservoir. Whereas exploration for conventional reservoirs has been relatively easy, with expressions of resource found close to or even at the surface, exploration for non-conventional systems relies on temperature inherently increasing with depth and searching for favourable geological environments that maximise this increase. To utilitise the information we do have, we often assimilate available exploration data with models that capture the physics of the domi- nant underlying processes. Here, we discuss computational modelling approaches to exploration at a regional or crust scale, with application to geothermal reservoirs within basins or systems of basins. Target reservoirs have （at least） appropriate temperature, permeability and are at accessible depths. We discuss the software development approach that leads to effective use of the tool Underworld. We explore its role in the process of modelling, understanding computational error, importing and exporting geological knowledge as applied to the geological system underpinning the Guangdong Province, China.展开更多
In this paper, an efficient computational approach is proposed to solve the discrete time nonlinear stochastic optimal control problem. For this purpose, a linear quadratic regulator model, which is a linear dynamical...In this paper, an efficient computational approach is proposed to solve the discrete time nonlinear stochastic optimal control problem. For this purpose, a linear quadratic regulator model, which is a linear dynamical system with the quadratic criterion cost function, is employed. In our approach, the model-based optimal control problem is reformulated into the input-output equations. In this way, the Hankel matrix and the observability matrix are constructed. Further, the sum squares of output error is defined. In these point of views, the least squares optimization problem is introduced, so as the differences between the real output and the model output could be calculated. Applying the first-order derivative to the sum squares of output error, the necessary condition is then derived. After some algebraic manipulations, the optimal control law is produced. By substituting this control policy into the input-output equations, the model output is updated iteratively. For illustration, an example of the direct current and alternating current converter problem is studied. As a result, the model output trajectory of the least squares solution is close to the real output with the smallest sum squares of output error. In conclusion, the efficiency and the accuracy of the approach proposed are highly presented.展开更多
The Hohenberg-Kohn theorem in density functional theory,as originally formulated,states that if an electron density,ρ_0(r),is the nondegenerate ground state density of an N-electron system with external potential v_0...The Hohenberg-Kohn theorem in density functional theory,as originally formulated,states that if an electron density,ρ_0(r),is the nondegenerate ground state density of an N-electron system with external potential v_0(r),where N is a展开更多
A novel satellite technique for air temperature mapping with a spatial resolution of~100 m was proposed for the town of Apatity,the Kola Peninsula(Russia),taken as a case study.The main idea behind this novel techniqu...A novel satellite technique for air temperature mapping with a spatial resolution of~100 m was proposed for the town of Apatity,the Kola Peninsula(Russia),taken as a case study.The main idea behind this novel technique is to find the statistical relationships between the land surface temperatures in each point of the study area,observed by multiple infrared thermal satellite imagery,and the time series of air temperatures recorded by World Meteorological Organization(WMO)weather station.Fourteen scenes of infrared thermal spectral band of the Landsat satellites for the period 2014–2019 were used,as well as the long-term time series of air temperature from the weather station and the results of air temperature observations carried out by the network of loggers.For calm weather conditions,according to the ground truth,the error of air temperature mapping wasσ=1.5°C,and the precision was estimated asδ=1.0°C.An analysis of the compiled air temperature map showed that,under polar night conditions,the air temperature on the hilltops was by 10–18°C higher than in the lowlands.It was concluded that,for economic reasons,as well as for the reasons of population health protection in the Arctic,it would be advisable to plan the placement of new cities on the hills.Each of these new areas should be designed in a“semi-isolated”manner in order to minimize the time needed by the local people for crossing the lowlands between the nearby districts.A characteristic feature of modern megalopolises is their internal structure formed by the growing primary settlements that can be considered as nuclei interlinked by transportation routes.Thus,the new Arctic cities can be called“Arctic megalopolises”because of their internal structure that is specific to megalopolises.展开更多
Several decades ago Ghosh,Berkowitz and Parr^1 rewrote the ground-state density functional theory(DFT)into a local thermodynamics.They obtained a phase–space
The martensitic-type phase transformation paths from the rutile to theα-PbO2 phase of TiO2 are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations.Its potential energy sur...The martensitic-type phase transformation paths from the rutile to theα-PbO2 phase of TiO2 are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations.Its potential energy surface and the lowest energy path are revealed.Our results indicate that the titanium atoms of the rutile phase shuffle along the[0-11]rut crystal direction to form theα-PbO2 phase.During the phase transition,the oxygen atoms are dragged by the heavier titanium atoms and then reach their new equilibrium positions.The barrier of phase transition from nudged elastic band theory is about 231 meV,which is qualitatively consistent with previous theoretical calculations from the monoclinic phase to the tetragonal phase for ZrO2 and HfO2.Debye model can also be successfully used to predict the pressure and temperature of the phase transformation.展开更多
基金supported by the Knowledge Innovation Program of Wuhan-Shuguang Project(Project No:2022020801020233)the Key R&D Program of Wuhan City in China(2023020402010600).
文摘Interfacial modular assemblies of versatile polyphenols have attracted widespread interest in surface and materials engineering.In this study,natural polyphenol(tannic acid,TA)and nobiletin(NOB)can directly form binary carrier-free spherical nanoparticles(NT NPs)through synergistically driven by a variety of interactions(such as hydrogen bonding,oxidative reactions,etc.).The synthesis involves polyphenolic deposition on hydrophobic NOB nanoaggregates,followed by in situ oxidative self-polymerization.Interestingly,the assembled NT NPs exhibit controllable and dynamic changes in particle size during the initial stage.Ultimately,uniform and spherical NT NPs appear stable,with high loading capability,enabling incorporated NOB to preserve their function.Furthermore,in vitro evaluations demonstrate that the rational combination of polyphenol module and NOB can induce apoptosis and inhibit tumor metastasis for both lung cancer H1299 and human fibrosarcoma HT1080 cell lines.Notably,the optimized NT48 NPs were then verified in vivo experiments to achieve a promising synergistic anti-tumor efficacy.These findings not only provide new opportunities for the streamlined and sensible engineering of future polyphenol-based biomaterials,but also open up new prospects for the design of smallmolecule nature phytochemicals.
基金supported by the National Natural Science Foundation of China(21503076)Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China(Xiang Jiao Tong[2012]318)~~
基金supported by the Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China(Xiang Tong Jiao[2012]318)Hunan Provincial Natural Science Foundation,China(12JJ2029)+2 种基金Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China(12K030)Scientific Research Fund of Changde Municipal Science and Technology Bureau,Hunan Province,China(2014JF15)Provincial Science and Technology Project,China(2013FJ4220)~~
基金supported by the‘XiaoXiang Scholar’Talents Foundation of Hunan Normal University,China (23040609)Hunan Provincial Innovation Foundation for Postgraduate,China (CX2012B223)+1 种基金Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,ChinaThe Hundred Talents Foundation of Hunan Province is gratefully acknowledged for the financial support to S. J. and S. R. K.~~
基金‘XiaoXiang Scholar’Talents Foundation of Hunan Normal University,China(23040609)Hunan Provincial Innovation Foundation for Postgraduate,China(CX2012B223)Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China~~
文摘The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of tempea＇ature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the Al203-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.
基金We are immensely indebted to the Editor-in-Chief as well as the entire crew of the Editorial Office of Acta Physico-Chimica Sinica for making the Special Issue possible. I am in particular grateful to Dr. Xiaojuan Zhang, the Managing Editor, and Dr. Ying
文摘Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.
基金This work was supported by an EPSRC grant (No.EP/C520696/1).
文摘Computational time complexity analyzes of evolutionary algorithms （EAs） have been performed since the mid-nineties. The first results were related to very simple algorithms, such as the （1＋1）-EA, on toy problems. These efforts produced a deeper understanding of how EAs perform on different kinds of fitness landscapes and general mathematical tools that may be extended to the analysis of more complicated EAs on more realistic problems. In fact, in recent years, it has been possible to analyze the （1＋1）-EA on combinatorial optimization problems with practical applications and more realistic population-based EAs on structured toy problems. This paper presents a survey of the results obtained in the last decade along these two research lines. The most common mathematical techniques are introduced, the basic ideas behind them are discussed and their elective applications are highlighted. Solved problems that were still open are enumerated as are those still awaiting for a solution. New questions and problems arisen in the meantime are also considered.
基金supported by the Australian Government infrastructure investment in AuScope Simulation and Modelling and the NeCTAR Geology to Geophysics eResearch toolsupported by the National Computational Infrastructure grant "p67-Energy driven understanding of deep geological resources" and the NeCTAR Research Cloud grant "Underworld_NeCTAR_ Cloud_Flow" executed at the R@CMon,the Research Cloud node at Monash University
文摘Geothermal energy potential is usually discussed in the context of conventional or engineered systems and at the scale of an individual reservoir. Whereas exploration for conventional reservoirs has been relatively easy, with expressions of resource found close to or even at the surface, exploration for non-conventional systems relies on temperature inherently increasing with depth and searching for favourable geological environments that maximise this increase. To utilitise the information we do have, we often assimilate available exploration data with models that capture the physics of the domi- nant underlying processes. Here, we discuss computational modelling approaches to exploration at a regional or crust scale, with application to geothermal reservoirs within basins or systems of basins. Target reservoirs have （at least） appropriate temperature, permeability and are at accessible depths. We discuss the software development approach that leads to effective use of the tool Underworld. We explore its role in the process of modelling, understanding computational error, importing and exporting geological knowledge as applied to the geological system underpinning the Guangdong Province, China.
文摘In this paper, an efficient computational approach is proposed to solve the discrete time nonlinear stochastic optimal control problem. For this purpose, a linear quadratic regulator model, which is a linear dynamical system with the quadratic criterion cost function, is employed. In our approach, the model-based optimal control problem is reformulated into the input-output equations. In this way, the Hankel matrix and the observability matrix are constructed. Further, the sum squares of output error is defined. In these point of views, the least squares optimization problem is introduced, so as the differences between the real output and the model output could be calculated. Applying the first-order derivative to the sum squares of output error, the necessary condition is then derived. After some algebraic manipulations, the optimal control law is produced. By substituting this control policy into the input-output equations, the model output is updated iteratively. For illustration, an example of the direct current and alternating current converter problem is studied. As a result, the model output trajectory of the least squares solution is close to the real output with the smallest sum squares of output error. In conclusion, the efficiency and the accuracy of the approach proposed are highly presented.
文摘The Hohenberg-Kohn theorem in density functional theory,as originally formulated,states that if an electron density,ρ_0(r),is the nondegenerate ground state density of an N-electron system with external potential v_0(r),where N is a
基金supported by SRCES RAS,by the project TRAKT 2018,by Belmont Forum project SERUS,and RFBR project no.20-55-71004Pre-processing of in-situ observations in Apatity performed by Mikhail Varentsov and Pavel Konstantinov was supported by Russian Science Foundation,project no.19-05-50112Results of this research are promoted through the activities of the PanEurasian EXperiment(PEEX)programme.We are grateful to Dr.Igor Esau for insightful discussions.
文摘A novel satellite technique for air temperature mapping with a spatial resolution of~100 m was proposed for the town of Apatity,the Kola Peninsula(Russia),taken as a case study.The main idea behind this novel technique is to find the statistical relationships between the land surface temperatures in each point of the study area,observed by multiple infrared thermal satellite imagery,and the time series of air temperatures recorded by World Meteorological Organization(WMO)weather station.Fourteen scenes of infrared thermal spectral band of the Landsat satellites for the period 2014–2019 were used,as well as the long-term time series of air temperature from the weather station and the results of air temperature observations carried out by the network of loggers.For calm weather conditions,according to the ground truth,the error of air temperature mapping wasσ=1.5°C,and the precision was estimated asδ=1.0°C.An analysis of the compiled air temperature map showed that,under polar night conditions,the air temperature on the hilltops was by 10–18°C higher than in the lowlands.It was concluded that,for economic reasons,as well as for the reasons of population health protection in the Arctic,it would be advisable to plan the placement of new cities on the hills.Each of these new areas should be designed in a“semi-isolated”manner in order to minimize the time needed by the local people for crossing the lowlands between the nearby districts.A characteristic feature of modern megalopolises is their internal structure formed by the growing primary settlements that can be considered as nuclei interlinked by transportation routes.Thus,the new Arctic cities can be called“Arctic megalopolises”because of their internal structure that is specific to megalopolises.
文摘Several decades ago Ghosh,Berkowitz and Parr^1 rewrote the ground-state density functional theory(DFT)into a local thermodynamics.They obtained a phase–space
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51872227,51572219,and 11447030).
文摘The martensitic-type phase transformation paths from the rutile to theα-PbO2 phase of TiO2 are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations.Its potential energy surface and the lowest energy path are revealed.Our results indicate that the titanium atoms of the rutile phase shuffle along the[0-11]rut crystal direction to form theα-PbO2 phase.During the phase transition,the oxygen atoms are dragged by the heavier titanium atoms and then reach their new equilibrium positions.The barrier of phase transition from nudged elastic band theory is about 231 meV,which is qualitatively consistent with previous theoretical calculations from the monoclinic phase to the tetragonal phase for ZrO2 and HfO2.Debye model can also be successfully used to predict the pressure and temperature of the phase transformation.
