Ab initio molecular dynamics simulations of water and an excess proton in water confined in carbon nanotubes

Water confinement in nanoporous silica materials

(2014) Richard Renou et al.   JOURNAL OF CHEMICAL PHYSICS

Anisotropy of the water–carbon interaction: molecular simulations of water in low-diameter carbon nanotubes

(2013) Guillermo Pérez-Hernández et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature of proton transport in a water-filled carbon nanotube and in liquid water

(2013) Ji Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nanoconfinement effects on hydrated excess protons in layered materials

(2013) Daniel Muñoz-Santiburcio et al.   Nature Communications

A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates

(2012) Andrew L. Ferguson et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates

(2012) Hamid Mosaddeghi et al.   JOURNAL OF CHEMICAL PHYSICS

Confinement Effects on Water Clusters Inside Carbon Nanotubes

(2012) J. Hernández-Rojas et al.   Journal of Physical Chemistry C

Evidence for an anomalous quantum state of protons in nanoconfined water

(2012) G. F. Reiter et al.   PHYSICAL REVIEW B

Confined water inside single-walled carbon nanotubes: Global phase diagram and effect of finite length

(2011) Haruka Kyakuno et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transport in Triflic Acid Pentahydrate Studied via Ab Initio Path Integral Molecular Dynamics

(2011) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Simulations of the Effects of Nanoscale Confinement on Proton Transfer in Hydrophobic Environments

(2011) Bradley F. Habenicht et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-file water in nanopores

(2011) Jürgen Köfinger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Entropy and the driving force for the filling of carbon nanotubes with water

(2011) T. A. Pascal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: an ab initio molecular dynamics study

(2010) Bradley F. Habenicht et al.   JOURNAL OF MATERIALS CHEMISTRY

Evidence of Water Adsorption in Hydrophobic Nanospaces of Highly Pure Double-Walled Carbon Nanotubes

(2010) Yousheng Tao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes

(2010) Zhen Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

(2010) Bradley F. Habenicht et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nanofluidics, from bulk to interfaces

(2009) Lydéric Bocquet et al.   CHEMICAL SOCIETY REVIEWS

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transport in Triflic Acid Hydrates Studied via Path Integral Car−Parrinello Molecular Dynamics

(2009) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Surface Polarity on the Structure and Dynamics of Water in Nanoscale Confinement

(2009) Santiago Romero-Vargas Castrillón et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Temperature on the Structure and Phase Behavior of Water Confined by Hydrophobic, Hydrophilic, and Heterogeneous Surfaces†

(2009) Nicolas Giovambattista et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Evolution from Surface-Influenced to Bulk-Like Dynamics in Nanoscopically Confined Water

(2009) Santiago Romero-Vargas Castrillón et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Flow in Carbon Nanotubes: Transition to Subcontinuum Transport

(2009) John A. Thomas et al.   PHYSICAL REVIEW LETTERS

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Morphology and properties of Nafion membranes prepared by solution casting

(2009) Chia-Hung Ma et al.   POLYMER

Molecular Simulation of Water in Carbon Nanotubes

(2008) Alessio Alexiadis et al.   CHEMICAL REVIEWS

A comparative study of the hydrated morphologies of perfluorosulfonic acid fuel cell membranes with mesoscopic simulations

(2008) Dongsheng Wu et al.   Energy & Environmental Science

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Water Confined in Single-Wall Nanotubes

(2008) Tanin Nanok et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study

(2008) Giancarlo Cicero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes

(2008) Alessio Alexiadis et al.   MOLECULAR SIMULATION

Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond

(2007) Jayendran C. Rasaiah et al.   Annual Review of Physical Chemistry