Geophysical techniques can help to bridge the inherent gap that exists with regard to spatial resolution and coverage for classical hydrological methods. This has led to the emergence of a new and rapidly growing rese...Geophysical techniques can help to bridge the inherent gap that exists with regard to spatial resolution and coverage for classical hydrological methods. This has led to the emergence of a new and rapidly growing research domain generally referred to as hydrogeophysics. Given the differing sensitivities of various geophysical techniques to hydrologically relevant parameters, their inherent trade-off between resolution and range, as well as the notoriously site-specific nature of petrophysical parameter relations, the fundamental usefulness of multi-method surveys for reducing uncertainties in data analysis and interpretation is widely accepted. A major challenge arising from such endeavors is the quantitative integration of the resulting vast and diverse database into a unified model of the probed subsurface region that is consistent with all available measurements. To this end, we present a novel approach toward hydrogeophysical data integration based on a Monte-Carlo-type conditional stochastic simulation method that we consider to be particularly suitable for high-resolution local-scale studies. Monte Carlo techniques are flexible and versatile, allowing for accounting for a wide variety of data and constraints of differing resolution and hardness, and thus have the potential of providing, in a geostatistical sense, realistic models of the pertinent target parameter distributions. Compared to more conventional approaches, such as co-kriging or cluster analysis, our approach provides significant ad- vancements in the way that larger-scale structural information eontained in the hydrogeophysieal data can be accounted for. After outlining the methodological background of our algorithm, we present the results of its application to the integration of porosity log and tomographic crosshole georadar data to generate stochastic realizations of the detailed local-scale porosity structure. Our procedure is first tested on pertinent synthetic data and then applied to a field dataset collected at the Boise Hydrogeophysical Research Site. Finally, we compare the performance of our data integration approach to that of more conventional methods with regard to the prediction of flow and transport phenomena in highly heterogeneous media and discuss the implications arising.展开更多
In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene p...In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by acetonitrile.The accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium data.The results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing system.COSMO-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS method.The predicted phase equilibrium data were checked for consistency.The NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium data.Industrial device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction process.The simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2%compared to that using the commercial simulation software,Aspen Plus and its database.The average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and reliable.The best phase equilibrium data and thermodynamic model parameters for butadiene extraction are provided.This improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.展开更多
The interest on the use of renewable energy resources is increasing, especially towards wind and hydro powers, which should be efficiently converted into electric energy via suitable technology tools. To this aim, sel...The interest on the use of renewable energy resources is increasing, especially towards wind and hydro powers, which should be efficiently converted into electric energy via suitable technology tools. To this aim, self-tuning control techniques represent viable strategies that can be employed for this purpose, due to the features of these nonlinear dynamic processes working over a wide range of operating conditions, driven by stochastic inputs, excitations and disturbances. Some of the considered methods were already verified on wind turbine systems, and important advantages may thus derive from the appropriate implementation of the same control schemes for hydroelectric plants. This represents the key point of the work, which provides some guidelines on the design and the application of these control strategies to these energy conversion systems. In fact, it seems that investigations related with both wind and hydraulic energies present a reduced number of common aspects, thus leading to little exchange and share of possible common points. This consideration is particularly valid with reference to the more established wind area when compared to hydroelectric systems. In this way, this work recalls the models of wind turbine and hydroelectric system, and investigates the application of different control solutions. Another important point of this investigation regards the analysis of the exploited benchmark models, their control objectives, and the development of the control solutions. The working conditions of these energy conversion systems will also be taken into account in order to highlight the reliability and robustness characteristics of the developed control strategies, especially interesting for remote and relatively inaccessible location of many installations.展开更多
Machine learning and data-driven methods have started to transform the study of surfaces and interfaces.Here,we review how data-driven methods and machine learning approaches complement simulation workflows and contri...Machine learning and data-driven methods have started to transform the study of surfaces and interfaces.Here,we review how data-driven methods and machine learning approaches complement simulation workflows and contribute towards tackling grand challenges in computational surface science from 2D materials to interface engineering and electrocatalysis.Challenges remain,including the scarcity of large datasets and the need for more electronic structure methods for interfaces.展开更多
基金supported by the Swiss National Science Foundation
文摘Geophysical techniques can help to bridge the inherent gap that exists with regard to spatial resolution and coverage for classical hydrological methods. This has led to the emergence of a new and rapidly growing research domain generally referred to as hydrogeophysics. Given the differing sensitivities of various geophysical techniques to hydrologically relevant parameters, their inherent trade-off between resolution and range, as well as the notoriously site-specific nature of petrophysical parameter relations, the fundamental usefulness of multi-method surveys for reducing uncertainties in data analysis and interpretation is widely accepted. A major challenge arising from such endeavors is the quantitative integration of the resulting vast and diverse database into a unified model of the probed subsurface region that is consistent with all available measurements. To this end, we present a novel approach toward hydrogeophysical data integration based on a Monte-Carlo-type conditional stochastic simulation method that we consider to be particularly suitable for high-resolution local-scale studies. Monte Carlo techniques are flexible and versatile, allowing for accounting for a wide variety of data and constraints of differing resolution and hardness, and thus have the potential of providing, in a geostatistical sense, realistic models of the pertinent target parameter distributions. Compared to more conventional approaches, such as co-kriging or cluster analysis, our approach provides significant ad- vancements in the way that larger-scale structural information eontained in the hydrogeophysieal data can be accounted for. After outlining the methodological background of our algorithm, we present the results of its application to the integration of porosity log and tomographic crosshole georadar data to generate stochastic realizations of the detailed local-scale porosity structure. Our procedure is first tested on pertinent synthetic data and then applied to a field dataset collected at the Boise Hydrogeophysical Research Site. Finally, we compare the performance of our data integration approach to that of more conventional methods with regard to the prediction of flow and transport phenomena in highly heterogeneous media and discuss the implications arising.
基金supported by the National Natural Science Foundation of China(22178190)。
文摘In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by acetonitrile.The accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium data.The results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing system.COSMO-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS method.The predicted phase equilibrium data were checked for consistency.The NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium data.Industrial device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction process.The simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2%compared to that using the commercial simulation software,Aspen Plus and its database.The average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and reliable.The best phase equilibrium data and thermodynamic model parameters for butadiene extraction are provided.This improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.
文摘The interest on the use of renewable energy resources is increasing, especially towards wind and hydro powers, which should be efficiently converted into electric energy via suitable technology tools. To this aim, self-tuning control techniques represent viable strategies that can be employed for this purpose, due to the features of these nonlinear dynamic processes working over a wide range of operating conditions, driven by stochastic inputs, excitations and disturbances. Some of the considered methods were already verified on wind turbine systems, and important advantages may thus derive from the appropriate implementation of the same control schemes for hydroelectric plants. This represents the key point of the work, which provides some guidelines on the design and the application of these control strategies to these energy conversion systems. In fact, it seems that investigations related with both wind and hydraulic energies present a reduced number of common aspects, thus leading to little exchange and share of possible common points. This consideration is particularly valid with reference to the more established wind area when compared to hydroelectric systems. In this way, this work recalls the models of wind turbine and hydroelectric system, and investigates the application of different control solutions. Another important point of this investigation regards the analysis of the exploited benchmark models, their control objectives, and the development of the control solutions. The working conditions of these energy conversion systems will also be taken into account in order to highlight the reliability and robustness characteristics of the developed control strategies, especially interesting for remote and relatively inaccessible location of many installations.
文摘多环芳烃(polycyclic aromatic hydrocarbons,PAHs)是地下水中的主要有机污染物之一,地下水中多环芳烃运移数值模拟在开展地下水污染高效修复中起重要作用。在实际地下水污染条件下,由于难以准确刻画含水介质中的胶体类型及其分布,通常忽略污染物-胶体共运移机制,建立的模型存在结构误差,导致模型预测具有显著偏差。本研究以荧蒽和菲为研究对象,针对忽略的PAHs-胶体的共运移机制,使用高斯过程回归(Gaussian process regression,GPR)修正模型结构误差,建立耦合数据驱动和物理机制的多环芳烃运移模型。通过饱和砂柱PAHs运移室内试验,对比分析了未耦合和耦合数据驱动方法的模型预测结果。结果表明,忽略PAHs-胶体的共运移机制的地下水多环芳烃运移模型具有显著的模型结构误差,直接进行参数识别不能弥补忽略的共运移机制,预测结果存在显著偏差。使用GPR模型可以有效补偿PAHs-胶体的共运移机制,修正地下水模型的结构误差。验证期荧蒽、菲预测结果的95%置信区间对观测数据的覆盖率分别提升了56.84%和19.04%,纳什系数分别提升了40.09%和21.73%,均方根误差分别降低了33.10%和55.38%,平均绝对误差分别降低了32.00%和46.34%,地下水多环芳烃运移模型的预测性能显著提高。本研究提出的耦合数据驱动和物理机制方法为场地地下水多环芳烃运移精准模拟提供了可行思路,有助于实现地下水污染的精准高效修复。
基金support from the UKRI Future Leaders Fellowship program(MR/S016023/1,MR/X023109/1)a UKRI Horizon grant(ERC StG,EP/X014088/1)+1 种基金a Leverhulme Trust research project grant(RPG-2019-078)a UKRI Horizon grant(MSCA,EP/Y024923/1),a UFO(Unkonventionelle Forschung)postdoctoral fellowship grant by the Austrian province of Styria.
文摘Machine learning and data-driven methods have started to transform the study of surfaces and interfaces.Here,we review how data-driven methods and machine learning approaches complement simulation workflows and contribute towards tackling grand challenges in computational surface science from 2D materials to interface engineering and electrocatalysis.Challenges remain,including the scarcity of large datasets and the need for more electronic structure methods for interfaces.
