Dynamics of aqueous electrolyte solutions: Challenges for simulations
This Perspective article focuses on recent simulation work on the dynamics of aqueous
electrolytes. It is well-established that full-charge, nonpolarizable models for water and ions …
electrolytes. It is well-established that full-charge, nonpolarizable models for water and ions …
Modeling chemical reactions in alkali carbonate–hydroxide electrolytes with deep learning potentials
We developed a deep potential machine learning model for simulations of chemical
reactions in molten alkali carbonate-hydroxide electrolyte containing dissolved CO2, using …
reactions in molten alkali carbonate-hydroxide electrolyte containing dissolved CO2, using …
Designing of low-temperature high performance semiconductor ionic fuel cells based on molten hydroxide percolation network
Y Zhang, D Zhu, C Zhu, J Liu, J Yu, Z Liu, X Bai… - Chemical Engineering …, 2024 - Elsevier
A low-temperature high performance semiconductor ionic membrane fuel cell (SIMFC)
featuring a γ-Al 2 O 3/NCAL symmetrical electrode and a ceria-based Li 0.85 Na 0.15 …
featuring a γ-Al 2 O 3/NCAL symmetrical electrode and a ceria-based Li 0.85 Na 0.15 …
A study of H2O opposite-direction permeation through a mixed ceramic-molten salt CO2 separation membrane
S Wang, J Tong, P Zhang, X Zhu, W Yang - Materials Today Energy, 2025 - Elsevier
Ceramic-molten salt dual-phase CO 2-permselective membrane is a promising technology
to capture CO 2 at high temperatures. The formation of hydroxide (OH−) phase in molten …
to capture CO 2 at high temperatures. The formation of hydroxide (OH−) phase in molten …
Experimental and Modeling Investigation of CO3 =/OH– Equilibrium Effects on Molten Carbonate Fuel Cell Performance in Carbon Capture Applications
TA Barckholtz, H Elsen, PH Kalamaras… - Frontiers in Energy …, 2021 - frontiersin.org
Molten Carbonate Fuel Cells (MCFCs) are used today commercially for power production.
More recently they have also been considered for carbon capture from industrial and power …
More recently they have also been considered for carbon capture from industrial and power …
Dialkyl carbonates enforce energy storage as new dielectric liquids
The performance of energy storage devices depends essentially on the quality and
construction of their components. Capacitors store electrical charges being the most basic …
construction of their components. Capacitors store electrical charges being the most basic …
Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model
We developed a first-principles machine learning model for the reactive vapor–liquid phase
behavior of molten Li2CO3. The model was trained on ab initio electronic density functional …
behavior of molten Li2CO3. The model was trained on ab initio electronic density functional …
First-Principles Modeling of Transport Mechanisms in Carbonate–Hydroxide Electrolytes
We performed ab initio molecular dynamics simulations of a molten [Li0. 6K0. 4] 3CO3OH
electrolyte containing dissolved CO2 and confirmed the presence of pyrocarbonate …
electrolyte containing dissolved CO2 and confirmed the presence of pyrocarbonate …