Multiscale modeling of aqueous electric double layers
From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
Interfacial, electroviscous, and nonlinear dielectric effects on electrokinetics at highly charged surfaces
The dielectric constant and the viscosity of water at the interface of hydrophilic surfaces differ
from their bulk values, and it has been proposed that the deviation is caused by the strong …
from their bulk values, and it has been proposed that the deviation is caused by the strong …
Preferential adsorption in mixed electrolytes confined by charged amorphous silica
MF Döpke, J Lützenkirchen… - The Journal of …, 2019 - ACS Publications
Preferential ion adsorption in mixed electrolytes plays a crucial role in many practical
applications, such as ion sensing and separation and in colloid science. Using all-atom …
applications, such as ion sensing and separation and in colloid science. Using all-atom …
Modeling zeta potential for nanoparticles in solution: water flexibility matters
Nonequilibrium molecular dynamics simulations were performed to study the electrokinetic
properties of five mainstream TIP x P water models (namely, TIP3P-FB, TIP3Pm, TIP4P-FB …
properties of five mainstream TIP x P water models (namely, TIP3P-FB, TIP3Pm, TIP4P-FB …
Surface protolysis and its kinetics impact the electrical double layer
MF Döpke, F Westerbaan van der Meij, B Coasne… - Physical Review Letters, 2022 - APS
Surface conductivity in the electrical double layer (EDL) is known to be affected by proton
hopping and diffusion at solid-liquid interfaces. Yet, the role of surface protolysis and its …
hopping and diffusion at solid-liquid interfaces. Yet, the role of surface protolysis and its …
Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study
Offering a compelling combination of safety and cost-effectiveness, water-in-salt (WiS)
electrolytes have emerged as promising frontiers in energy storage technology. Still, there is …
electrolytes have emerged as promising frontiers in energy storage technology. Still, there is …
Effect of charge inversion on nanoconfined flow of multivalent ionic solutions
A comprehensive understanding of fluid dynamics of dilute electrolyte solutions in
nanoconfinement is essential to develop more efficient nanofluidic devices. In nanoconduits …
nanoconfinement is essential to develop more efficient nanofluidic devices. In nanoconduits …
The importance of specifically adsorbed ions for electrokinetic phenomena: Bridging the gap between experiments and MD simulations
MF Döpke, R Hartkamp - The Journal of Chemical Physics, 2021 - pubs.aip.org
Molecular Dynamics (MD) simulations are uniquely suitable for providing molecular-level
insights into the Electric Double Layer (EDL) that forms when a charged surface is in contact …
insights into the Electric Double Layer (EDL) that forms when a charged surface is in contact …
Experimental investigation of driving brine water for enhanced oil recovery in tight sandstones by DC voltage
A large percentage of tight oil is trapped underground due to the lack of effective enhanced
oil recovery methods. Direct current (DC) voltage flooding has become one of the emerging …
oil recovery methods. Direct current (DC) voltage flooding has become one of the emerging …
Transport of thin water films: From thermally activated random walks to hydrodynamics
Under ambient atmospheric conditions, a thin film of water wets many solid surfaces,
including insulators, ice, and salt. The film thickness as well as its transport behavior …
including insulators, ice, and salt. The film thickness as well as its transport behavior …