The importance of specifically adsorbed ions for electrokinetic phenomena: Bridging the gap between experiments and MD simulations

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

(2020) Max F. Döpke et al.   JOURNAL OF CHEMICAL PHYSICS

Zeta Potential Determination from Molecular Simulations

(2020) Denys Biriukov et al.   Journal of Physical Chemistry C

A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization

(2020) E. Duboué-Dijon et al.   JOURNAL OF CHEMICAL PHYSICS

How do ions contribute to brine-hydrophobic hydrocarbon Interfaces? An in silico study

(2020) Mohammad Hasan Badizad et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Structure of the Silica/Divalent Electrolyte Interface: Molecular Insight into Charge Inversion with Increasing pH

(2020) Mokhtar Rashwan et al.   Journal of Physical Chemistry C

Molecular and Continuum Perspectives on Intermediate and Flow Reversal Regimes in Electroosmotic Transport

(2019) Alper Tunga Celebi et al.   Journal of Physical Chemistry C

Preferential Adsorption in Mixed Electrolytes Confined by Charged Amorphous Silica

(2019) Max F. Döpke et al.   Journal of Physical Chemistry C

A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

(2019) I. M. Zeron et al.   JOURNAL OF CHEMICAL PHYSICS

A study on the mechanism of Ca2+ adsorption on TiO2 and Fe2O3 with the usage of calcium ion-selective electrode

(2019) Karolina Szymanek et al.   CHEMOSPHERE

Molecular mechanism of charge inversion revealed by polar orientation of interfacial water molecules: A heterodyne-detected vibrational sum frequency generation study

(2018) Matthew M. Sartin et al.   JOURNAL OF CHEMICAL PHYSICS

A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications

(2018) Johannes Lützenkirchen et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Molecular and Continuum Transport Perspectives on Electroosmotic Slip Flows

(2018) Alper Tunga Celebi et al.   Journal of Physical Chemistry C

Selective layer-free blood serum ionogram based on ion-specific interactions with a nanotransistor

(2018) R. Sivakumarasamy et al.   NATURE MATERIALS

Flow-Induced Surface Charge Heterogeneity in Electrokinetics due to Stern-Layer Conductance Coupled to Reaction Kinetics

(2018) B. L. Werkhoven et al.   PHYSICAL REVIEW LETTERS

Measuring surface charge: Why experimental characterization and molecular modeling should be coupled

(2018) Remco Hartkamp et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Viscous interfacial layer formation causes electroosmotic mobility reversal in monovalent electrolytes

(2018) Majid Rezaei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces

(2018) Denys Biriukov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quartz/Aqueous Electrolyte Solution Interface: Molecular Dynamic Simulation and Interfacial Potential Measurements

(2018) Zlatko Brkljača et al.   Journal of Physical Chemistry C

Electroviscous Dissipation in Aqueous Electrolyte Films with Overlapping Electric Double Layers

(2017) F. Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Scrutinizing Electro-Osmosis and Surface Conductivity with Molecular Dynamics

(2017) Bertrand Siboulet et al.   Journal of Physical Chemistry C

Viscoelectric Effects in Nanochannel Electrokinetics

(2017) Wei-Lun Hsu et al.   Journal of Physical Chemistry C

Separating the pH-Dependent Behavior of Water in the Stern and Diffuse Layers with Varying Salt Concentration

(2017) Akemi M. Darlington et al.   Journal of Physical Chemistry C

Dynamic behaviour of the silica-water-bio electrical double layer in the presence of a divalent electrolyte

(2017) B. M. Lowe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrolytes at interfaces: accessing the first nanometers using X-ray standing waves

(2017) Soumaya ben Jabrallah et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrokinetics of the silica and aqueous electrolyte solution interface: Viscoelectric effects

(2016) Wei-Lun Hsu et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Influence of surface conductivity on the apparent zeta potential of calcite

(2016) Shuai Li et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Quantifying Specific Ion Effects on the Surface Potential and Charge Density at Silica Nanoparticle–Aqueous Electrolyte Interfaces

(2016) Tobias A. Gmür et al.   Journal of Physical Chemistry C

How Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces

(2016) Sarah Hocine et al.   Journal of Physical Chemistry C

Electrokinetic transport of monovalent and divalent cations in silica nanochannels

(2016) Shaurya Prakash et al.   Microfluidics and Nanofluidics

Atomistic Description of Pressure-Driven Flow of Aqueous Salt Solutions through Charged Silica Nanopores

(2015) Neil R. Haria et al.   Journal of Physical Chemistry C

Surface Vibrational Structure of Colloidal Silica and Its Direct Correlation with Surface Charge Density

(2015) Tove Lagström et al.   LANGMUIR

Ion-specific adsorption and electroosmosis in charged amorphous porous silica

(2015) Remco Hartkamp et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

(2014) Fateme S. Emami et al.   CHEMISTRY OF MATERIALS

The influence of concentration on specific ion effects at the silica/water interface

(2014) Md Shafiul Azam et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structure of Water at Charged Interfaces: A Molecular Dynamics Study

(2014) Shalaka Dewan et al.   LANGMUIR

Liquid flow along a solid surface reversibly alters interfacial chemistry

(2014) D. Lis et al.   SCIENCE

Direct observation of ionic structure at solid-liquid interfaces: a deep look into the Stern Layer

(2014) Igor Siretanu et al.   Scientific Reports

Potentiometric Titrations as a Tool for Surface Charge Determination

(2013) Johannes Lützenkirchen et al.   CROATICA CHEMICA ACTA

Influence of surface conductivity on the apparent zeta potential of amorphous silica nanoparticles

(2013) Philippe Leroy et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Simulations of Anionic Lipid Membranes: Development of Interaction-Specific Ion Parameters and Validation Using NMR Data

(2013) Richard M. Venable et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores

(2012) Neil R. Haria et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The water–amorphous silica interface: Analysis of the Stern layer and surface conduction

(2011) Hui Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic insights into aqueous corrosion of copper

(2011) Byoungseon Jeon et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions

(2011) Ian C. Bourg et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Density and Viscosity Data

(2009) Marc Laliberté   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Probing polyamide membrane surface charge, zeta potential, wettability, and hydrophilicity with contact angle measurements

(2009) Gil Hurwitz et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular Dynamics of Ionic Transport and Electrokinetic Effects in Realistic Silica Channels

(2008) Christian D. Lorenz et al.   Journal of Physical Chemistry C