Interfacial water studies and their relevance for the energy sector

Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores

(2016) Anh Phan et al.   ACS Nano

Formation of cyclopentane methane binary clathrate hydrate in brine solutions

(2016) Lichao Cai et al.   CHEMICAL ENGINEERING SCIENCE

Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

(2016) William R. Smith et al.   FLUID PHASE EQUILIBRIA

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus

(2016) Alberto Striolo et al.   Annual Review of Chemical and Biomolecular Engineering

Water and methane in shale rocks: Flow pattern effects on fluid transport and pore structure

(2015) Tuan A. Ho et al.   AICHE JOURNAL

Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility

(2015) Thu Le et al.   CHEMICAL ENGINEERING SCIENCE

Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation

(2015) David Cohen-Tanugi et al.   DESALINATION

Effect of Chain Length and Pore Accessibility on Alkane Adsorption in Kerogen

(2015) Kerstin Falk et al.   ENERGY & FUELS

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

(2015) Zoltan Mester et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology

(2015) Vasileios K. Michalis et al.   JOURNAL OF CHEMICAL PHYSICS

Vapor Pressure of Perfluoroalkylalkanes: The Role of the Dipole

(2015) Pedro Morgado et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surfactant Aggregates Templated by Lateral Confinement

(2015) Manaswee Suttipong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CO2–C4H10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics

(2015) Thu Le et al.   Journal of Physical Chemistry C

Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO2 Intercalation in Montmorillonite and Beidellite

(2015) Meysam Makaremi et al.   Journal of Physical Chemistry C

Interfacial Water Properties in the Presence of Surfactants

(2015) Naga Rajesh Tummala et al.   LANGMUIR

N-octane diffusivity enhancement via carbon dioxide in silica slit-shaped nanopores – a molecular dynamics simulation

(2015) Thu Le et al.   MOLECULAR SIMULATION

Factors governing the behaviour of aqueous methane in narrow pores

(2015) Anh Phan et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

X-ray-driven reaction front dynamics at calcite-water interfaces

(2015) N. Laanait et al.   SCIENCE

Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation

(2015) Christoph Klein et al.   Soft Matter

Aqueous proton transfer across single-layer graphene

(2015) Jennifer L. Achtyl et al.   Nature Communications

Subcontinuum mass transport of condensed hydrocarbons in nanoporous media

(2015) Kerstin Falk et al.   Nature Communications

Palladium–platinum core-shell icosahedra with substantially enhanced activity and durability towards oxygen reduction

(2015) Xue Wang et al.   Nature Communications

Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces

(2014) Todd R. Zeitler et al.   Journal of Physical Chemistry C

Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates

(2014) Anh Phan et al.   Journal of Physical Chemistry C

Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory

(2014) José Manuel Míguez et al.   Journal of Physical Chemistry C

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

(2014) John K. Brennan et al.   Journal of Physical Chemistry Letters

Molecular dynamics simulation of the graphene–water interface: comparing water models

(2014) Tuan A. Ho et al.   MOLECULAR SIMULATION

Understanding interfacial water and its role in practical applications using molecular simulations

(2014) Alberto Striolo   MRS BULLETIN

Lithium–antimony–lead liquid metal battery for grid-level energy storage

(2014) Kangli Wang et al.   NATURE

Insights into the initiation of TCR signaling

(2014) Arup K Chakraborty et al.   NATURE IMMUNOLOGY

Self-assembled surfactants on patterned surfaces: confinement and cooperative effects on aggregate morphology

(2014) Manaswee Suttipong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why Mineral Interfaces Matter

(2014) A. Putnis   SCIENCE

Materials-Scale Implications of Solvent and Temperature on [6,6]-Phenyl-C61-butyric Acid Methyl Ester (PCBM): A Theoretical Perspective

(2013) Naga Rajesh Tummala et al.   ADVANCED FUNCTIONAL MATERIALS

Acidity of edge surface sites of montmorillonite and kaolinite

(2013) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Hydration Structure at the α-Al2O3 (0001) Surface: Insights from Experimental Atomic Force Spectroscopic Data and Atomistic Molecular Dynamics Simulations

(2013) Dimitrios Argyris et al.   Journal of Physical Chemistry C

Fracking: What Can Physical Chemistry Offer?

(2013) Arun Yethiraj et al.   Journal of Physical Chemistry Letters

Simulation Insights for Graphene-Based Water Desalination Membranes

(2013) Deepthi Konatham et al.   LANGMUIR

Barriers to Superfast Water Transport in Carbon Nanotube Membranes

(2013) Jens H. Walther et al.   NANO LETTERS

Computational Studies of Pressure, Temperature, and Surface Effects on the Structure and Thermodynamics of Confined Water

(2012) N. Giovambattista et al.   Annual Review of Physical Chemistry

Interaction of carbon dioxide with Na-exchanged montmorillonite at pressures to 640bars: Implications for CO2 sequestration

(2012) Paul Giesting et al.   International Journal of Greenhouse Gas Control

Interactions and Self-Assembly of Stable Hydrocarbon Radicals on a Metal Support

(2012) Stefan Müllegger et al.   Journal of Physical Chemistry C

Homogeneous Nucleation of Methane Hydrate in Microsecond Molecular Dynamics Simulations

(2012) Sapna Sarupria et al.   Journal of Physical Chemistry Letters

Unraveling the potential and pore-size dependent capacitance of slit-shaped graphitic carbon pores in aqueous electrolytes

(2012) R. K. Kalluri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and Orientation of Interfacial Water Determine Atomic Force Microscopy Results: Insights from Molecular Dynamics Simulations

(2011) Dimitrios Argyris et al.   ACS Nano

From Interfacial Water to Macroscopic Observables: A Review

(2011) Alberto Striolo   ADSORPTION SCIENCE & TECHNOLOGY

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

Influence of Surface Roughness on Cetyltrimethylammonium Bromide Adsorption from Aqueous Solution

(2011) Shuqing Wu et al.   LANGMUIR

Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation

(2011) Tuan A. Ho et al.   LANGMUIR

Interfacial water on crystalline silica: a comparative molecular dynamics simulation study

(2011) Tuan A. Ho et al.   MOLECULAR SIMULATION

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Hydrophobicity of Proteins and Interfaces: Insights from Density Fluctuations

(2011) Sumanth N. Jamadagni et al.   Annual Review of Chemical and Biomolecular Engineering

Ion-Specific Effects under Confinement: The Role of Interfacial Water

(2010) Dimitrios Argyris et al.   ACS Nano

Uranyl adsorption at (010) edge surfaces of kaolinite: A density functional study

(2010) Alena Kremleva et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation

(2010) Alexandru Botan et al.   Journal of Physical Chemistry C

Lateral confinement effects on the structural properties of surfactant aggregates: SDS on graphene

(2010) Naga Rajesh Tummala et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of molecular dynamics simulations with triple layer and modified Gouy–Chapman models in a 0.1M NaCl–montmorillonite system

(2009) Christophe Tournassat et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays

(2009) Marie Jardat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Suppression of the dynamic transition in surface water at low hydration levels: A study of water on rutile

(2009) Eugene Mamontov et al.   PHYSICAL REVIEW E

Orientational Order of Molecular Assemblies on Rough Surfaces

(2008) Hannes C. Schniepp et al.   Journal of Physical Chemistry C

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

(2008) C. Heath Turner et al.   MOLECULAR SIMULATION

Structure and dynamics of water at a clay surface from molecular dynamics simulation

(2008) Virginie Marry et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS