Contact angles from Young’s equation in molecular dynamics simulations

Atomistic simulations of wetting properties and water films on hydrophilic surfaces

(2017) Matej Kanduč et al.   JOURNAL OF CHEMICAL PHYSICS

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models

(2017) Hao Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Young’s Equation for a Two-Liquid System on the Nanometer Scale

(2017) J-C. Fernandez-Toledano et al.   LANGMUIR

Pressure and Temperature Dependence of Contact Angles for CO2/Water/Silica Systems Predicted by Molecular Dynamics Simulations

(2016) Cong Chen et al.   ENERGY & FUELS

Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements

(2016) Frédéric Leroy   JOURNAL OF CHEMICAL PHYSICS

Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces

(2016) Xin Qi et al.   JOURNAL OF CHEMICAL PHYSICS

Contact Angle, Liquid Film, and Liquid–Liquid and Liquid–Solid Interfaces in Model Oil–Brine–Substrate Systems

(2016) Felipe Jiménez-Ángeles et al.   Journal of Physical Chemistry C

The Nanoscale Basis of CO2 Trapping for Geologic Storage

(2015) Ian C. Bourg et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces

(2015) Frédéric Leroy et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of CO2/Water/Quartz Interfacial Properties: Impact of CO2 Dissolution in Water

(2015) Gina Javanbakht et al.   LANGMUIR

Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid–Liquid Interfaces

(2015) Frédéric Leroy et al.   LANGMUIR

From hydration repulsion to dry adhesion between asymmetric hydrophilic and hydrophobic surfaces

(2015) Matej Kanduč et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles

(2014) Craig M. Tenney et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations

(2014) J. R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

Wetting of Graphene Oxide: A Molecular Dynamics Study

(2014) Ning Wei et al.   LANGMUIR

Contact Angle of Sessile Drops in Lennard-Jones Systems

(2014) Stefan Becker et al.   LANGMUIR

Influence of Contact-Line Curvature on the Evaporation of Nanodroplets from Solid Substrates

(2014) Jianguo Zhang et al.   PHYSICAL REVIEW LETTERS

Wetting Behavior of Water near Nonpolar Surfaces

(2013) Vaibhaw Kumar et al.   Journal of Physical Chemistry C

What Is the Contact Angle of Water on Graphene?

(2013) Fereshte Taherian et al.   LANGMUIR

Application of the interface potential approach to calculate the wetting properties of a water model system

(2013) Vaibhaw Kumar et al.   MOLECULAR SIMULATION

Young’s Equation at the Nanoscale

(2013) David Seveno et al.   PHYSICAL REVIEW LETTERS

A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM)

(2012) Anjan R. Nair et al.   JOURNAL OF CHEMICAL PHYSICS

Can Dynamic Contact Angle Be Measured Using Molecular Modeling?

(2012) Ateeque Malani et al.   PHYSICAL REVIEW LETTERS

Measurement of Contact-Angle Hysteresis for Droplets on Nanopillared Surface and in the Cassie and Wenzel States: A Molecular Dynamics Simulation Study

(2011) Takahiro Koishi et al.   ACS Nano

Wetting and contact-line effects for spherical and cylindrical droplets on graphene layers: A comparative molecular-dynamics investigation

(2011) Giulio Scocchi et al.   PHYSICAL REVIEW E

Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid

(2010) Subir K. Das et al.   EPL

Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method

(2010) Frédéric Leroy et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of interfacial properties via free-energy-based molecular simulation: The influence of system size

(2010) Eric M. Grzelak et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of the contact angle of liquids on solid surfaces

(2009) Bo Shi et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial Excess Free Energies of Solid-Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

(2009) Frédéric Leroy et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation

(2008) Eric M. Grzelak et al.   JOURNAL OF CHEMICAL PHYSICS