90 citations · 431 across the 19 of their papers we have counts for
21 papers
Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems
Pedro A. Sánchez, Martin Vögele, Jens Smiatek +3
By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer depositio…
Simulation of weak polyelectrolytes: A comparison between the constant pH and the reaction ensemble method
Jonas Landsgesell, Jens Smiatek, Christian Holm
The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in classical molecular dynamics…
Disentangling Structural Information From Core-level Excitation Spectra
Johannes Niskanen, Christoph J. Sahle, Keith Gilmore +3
Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spec…
Importance of Varying Permittivity on the Conductivity of Polyelectrolyte Solutions
Florian Fahrenberger, Owen A. Hickey, Jens Smiatek +1
Dissolved ions can alter the local permittivity of water, nevertheless most theories and simulations ignore this fact. We present a novel algorithm for treating spatial and tempora…
The influence of charged-induced variations in the local permittivity on the static and dynamic properties of polyelectrolyte solutions
Florian Fahrenberger, Owen A. Hickey, Jens Smiatek +1
There is a large body of literature investigating the static and dynamic properties of polyelectrolytes due both to their widespread application in industrial processes and their u…
Layer-by-layer formation of oligoelectrolyte multilayers: a combined experimental and computational study
Samantha Micciulla, Pedro A. Sánchez, Jens Smiatek +5
For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl amm…