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

R Hartkamp, AL Biance, L Fu, JF Dufrêche… - Current opinion in …, 2018 - Elsevier
Surface charge controls many static and dynamic properties of soft matter and
micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard …

Competitive adsorption of methane and ethane in montmorillonite nanopores of shale at supercritical conditions: A grand canonical Monte Carlo simulation study

S Wang, Q Feng, F Javadpour, Q Hu, K Wu - Chemical Engineering …, 2019 - Elsevier
Because ethane acts apart from methane as a significant component in shale gas,
knowledge of the competitive adsorption behavior of methane and ethane in shales …

Liquid-solid slip on charged walls: The dramatic impact of charge distribution

Y Xie, L Fu, T Niehaus, L Joly - Physical review letters, 2020 - APS
Nanofluidic systems show great promise for applications in energy conversion, where their
performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also …

Supercritical methane diffusion in shale nanopores: effects of pressure, mineral types, and moisture content

S Wang, Q Feng, M Zha, F Javadpour, Q Hu - Energy & fuels, 2018 - ACS Publications
Using molecular dynamics, we simulated the diffusion behavior of supercritical methane in
shale nanopores composed of different matrix mineral types (organic matter, clay, and …

Electrokinetics: insights from simulation on the microscopic scale

B Rotenberg, I Pagonabarraga - Molecular Physics, 2013 - Taylor & Francis
Electrokinetic effects, ie the coupled hydrodynamic and electric phenomena which occur
near charged interfaces, constitute a challenge to theorists due to the variety of length and …

Stern layer structure and energetics at mica–water interfaces

IC Bourg, SS Lee, P Fenter… - The Journal of Physical …, 2017 - ACS Publications
The screening of surface charge by dissolved ions at solid–liquid interfaces—in the region of
interfacial fluid known as the electrical double layer (EDL)—plays a recurrent role in surface …

Molecular insight into competitive adsorption of methane and carbon dioxide in montmorillonite: Effect of clay structure and water content

Q Wang, L Huang - Fuel, 2019 - Elsevier
The microscopic competitive adsorption mechanism of methane (CH 4) and carbon dioxide
(CO 2) is of fundamental significance for CO 2 sequestration with enhanced gas recovery …

Surface wettability of basal surfaces of clay minerals: Insights from molecular dynamics simulation

L Zhang, X Lu, X Liu, K Yang, H Zhou - Energy & Fuels, 2016 - ACS Publications
Understanding the wettability of clay mineral surfaces is crucial for enhancing oil recovery,
investigating primary migration of hydrocarbon, and evaluating the performance of sealing …

Structure of water at charged interfaces: a molecular dynamics study

S Dewan, V Carnevale, A Bankura… - Langmuir, 2014 - ACS Publications
The properties of water molecules located close to an interface deviate significantly from
those observed in the homogeneous bulk liquid. The length scale over which this structural …

Molecular origins of the zeta potential

M Předota, ML Machesky, DJ Wesolowski - Langmuir, 2016 - ACS Publications
The zeta potential (ZP) is an oft-reported measure of the macroscopic charge state of solid
surfaces and colloidal particles in contact with solvents. However, the origin of this readily …