Measuring surface charge: Why experimental characterization and molecular modeling should be coupled
Surface charge controls many static and dynamic properties of soft matter and
micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard …
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
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 …
knowledge of the competitive adsorption behavior of methane and ethane in shales …
Liquid-solid slip on charged walls: The dramatic impact of charge distribution
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 …
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
Using molecular dynamics, we simulated the diffusion behavior of supercritical methane in
shale nanopores composed of different matrix mineral types (organic matter, clay, and …
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 …
near charged interfaces, constitute a challenge to theorists due to the variety of length and …
Stern layer structure and energetics at mica–water interfaces
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 …
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 …
(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 …
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 …
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 …
surfaces and colloidal particles in contact with solvents. However, the origin of this readily …