MD
M.F. Döpke
Authored
5 records found
Adsorption and Electrokinetics at Silica-Electrolyte Interfaces
A Molecular Simulation Study
Experimentally investigating the nanoscale behavior at oxide-electrolyte interfaces has proven to be extremely challenging. Molecular Dynamics (MD) simulations have arisen as a potential computational alternative to gain atomic level insights at these interfaces. But how accurate
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The importance of specifically adsorbed ions for electrokinetic phenomena
Bridging the gap between experiments and MD simulations
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 with an aqueous solution. However, simulations are only as accurate in predicting EDL properties a
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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 molecular dynamics simulations of aqueous NaCl, CaCl2, and NaCl-CaCl2 solutions confined by charged amo
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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 kinetics on the thermodynamic and transport properties of the EDL are usually ignored as physi
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Countless molecular dynamics studies have relied on available ion and water force field parameters to model aqueous electrolyte solutions. The TIP4P/2005 model has proven itself to be among the best rigid water force fields, whereas many of the most successful ion parameters were
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Contributed
2 records found
Electrokinetic Properties of Electrolyte Mixtures
Understanding the consequences of addingmonovalent electrolyte to divalent solutions
This thesis aims to find out whether electrokinetic transport of a calcium chloride solution can be controlled by adding sodium ions by performing molecular dynamics simulations. The idea that electrokinetic transport control is a possibility originates from research that found t
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Dynamic Surface Charge Distribution
Examining its effect on the electric double layer using Molecular Dynamics simulation
In the pursuit of gaining a better understanding of the mechanisms of oxide-electrolyte interfaces, this thesis presents a working model that mimics a dynamic surface charge distribution by introducing protonation and deprotonation events using MD simulation. Due to the limitatio
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