This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydra...This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S paste.The results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.展开更多
Salinity difference in ionic solutions is considered as a potential candidate for clean energy.Nowadays,nanofluidic reverse electrodialysis systems have received renewed attention for harnessing salinity gradient powe...Salinity difference in ionic solutions is considered as a potential candidate for clean energy.Nowadays,nanofluidic reverse electrodialysis systems have received renewed attention for harnessing salinity gradient power.Towards practical applications,great efforts have been made in the fabrication of membrane-scale nanoporous materials.From a theoretical point of view,however,state-of-the-art simulation methods for multi-pore nanofluidic systems consume huge amounts of computational resources that frequently preclude simulation on lab-used computers.Here,we present a concise single-pore model to simulate the osmotic energy conversion in nanoporous materials.By regulating the geometric size of the solution reservoir,we show that the single-pore model is sufficiently accurate to simulate diffusive ion transport in multi-pore nanofluidic systems.More importantly,it largely reduces the computational scale by more than one order of magnitude.A benefit of this feature is that the model can incorporate more physical processes,such as the motion of fluid and heat conduction,which greatly expands the scope of the simulation method for understanding charge and mass transport behavior through nanoporous materials.展开更多
基金Funded by the Natural Science Foundation of Jiangsu Province(No.BK20241529)China Postdoctoral Science Foundation(No.2024M750736)。
摘要This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S paste.The results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.
基金financially supported by the National Natural Science Foundation of China(21522108,11405143,and 11335003)the Fundamental Research Funds for the Central Universities of China,Grant No.20720170050the Development Fund of College of Energy,Grant No.2017NYFZ03.
摘要Salinity difference in ionic solutions is considered as a potential candidate for clean energy.Nowadays,nanofluidic reverse electrodialysis systems have received renewed attention for harnessing salinity gradient power.Towards practical applications,great efforts have been made in the fabrication of membrane-scale nanoporous materials.From a theoretical point of view,however,state-of-the-art simulation methods for multi-pore nanofluidic systems consume huge amounts of computational resources that frequently preclude simulation on lab-used computers.Here,we present a concise single-pore model to simulate the osmotic energy conversion in nanoporous materials.By regulating the geometric size of the solution reservoir,we show that the single-pore model is sufficiently accurate to simulate diffusive ion transport in multi-pore nanofluidic systems.More importantly,it largely reduces the computational scale by more than one order of magnitude.A benefit of this feature is that the model can incorporate more physical processes,such as the motion of fluid and heat conduction,which greatly expands the scope of the simulation method for understanding charge and mass transport behavior through nanoporous materials.