Coarse-grained model of nanoscale segregation, water diffusion, and proton transport in Nafion membranes

Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations

(2017) Lauren J. Abbott et al.   MACROMOLECULES

Coarse-grained model of water diffusion and proton conductivity in hydrated polyelectrolyte membrane

(2016) Ming-Tsung Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics

(2016) Yamila A. Perez Sirkin et al.   Journal of Chemical Theory and Computation

Acidity of Strong Acids in Water and Dimethyl Sulfoxide

(2016) Aleksander Trummal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parametrization of Chain Molecules in Dissipative Particle Dynamics

(2016) Ming-Tsung Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionomer Self-Assembly in Dilute Solution Studied by Coarse-Grained Molecular Dynamics

(2016) Mahdi Ghelichi et al.   MACROMOLECULES

Experimental and Theoretical Infrared Spectroscopic Study on Hydrated Nafion Membrane

(2016) Raman K. Singh et al.   MACROMOLECULES

Enhanced ionic diffusion in ionomer-filled nanopores

(2015) Elshad Allahyarov et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Proton Dissociation and Transfer Using Dissipative Particle Dynamics Simulation

(2015) Ming-Tsung Lee et al.   Journal of Chemical Theory and Computation

Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations

(2015) Runfang Mao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling free radical polymerization using dissipative particle dynamics

(2015) Xin Yong et al.   POLYMER

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Self-Assembly in Nafion Membranes upon Hydration: Water Mobility and Adsorption Isotherms

(2014) Aleksey Vishnyakov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes

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

Ionic Liquid Confined in Nafion: Toward Molecular-Level Understanding

(2013) Delin Sun et al.   AICHE JOURNAL

Molecular Dynamics Simulations of Water Sorption in a Perfluorosulfonic Acid Membrane

(2013) Kevin B. Daly et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prediction of the Critical Micelle Concentration of Nonionic Surfactants by Dissipative Particle Dynamics Simulations

(2013) Aleksey Vishnyakov et al.   Journal of Physical Chemistry Letters

DL_MESO: highly scalable mesoscale simulations

(2013) Michael A. Seaton et al.   MOLECULAR SIMULATION

Dependence of percolation threshold on side chain distribution within amphiphilic polyelectrolyte membranes

(2013) G. Dorenbos   RSC Advances

Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

(2013) Kei Morohoshi et al.   Polymers

Mesoscale Simulation of Proton Transport in Proton Exchange Membranes

(2012) Ryan Jorn et al.   Journal of Physical Chemistry C

Communication: Shifted forces in molecular dynamics

(2011) Søren Toxvaerd et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Solvation and Transport in Hydrated Nafion

(2011) Shulu Feng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oriented Morphology and Anisotropic Transport in Uniaxially Stretched Perfluorosulfonate Ionomer Membranes

(2011) Jong Keun Park et al.   MACROMOLECULES

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

A unified morphological description of Nafion membranes from SAXS and mesoscale simulations

(2011) James A. Elliott et al.   Soft Matter

Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)

(2010) P.V. Komarov et al.   CHEMICAL PHYSICS LETTERS

Ab Initio Study of Hydration and Proton Dissociation in Ionomer Membranes

(2010) Nagesh Idupulapati et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing Selected Morphological Models of Hydrated Nafion Using Large-Scale Molecular Dynamics Simulations

(2010) Craig K. Knox et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mesoscale Modeling of Hydrated Morphologies of 3M Perfluorosulfonic Acid-Based Fuel Cell Electrolytes

(2010) Dongsheng Wu et al.   LANGMUIR

Mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone) and Nafion

(2010) Pavel V. Komarov et al.   Soft Matter

PFG-NMR approach to determining the water transport mechanism in polymer electrolyte membranes conditioned at different temperatures

(2009) Koh Kidena et al.   EUROPEAN POLYMER JOURNAL

Effect of Molecular Weight on Hydrated Morphologies of the Short-Side-Chain Perfluorosulfonic Acid Membrane

(2009) Dongsheng Wu et al.   MACROMOLECULES

Morphology and properties of Nafion membranes prepared by solution casting

(2009) Chia-Hung Ma et al.   POLYMER

Investigation of proton diffusion in Nafion®117 membrane by electrical conductivity and NMR

(2009) Shimon Ochi et al.   SOLID STATE IONICS

Molecular-Level Investigation of Critical Gap Size between Catalyst Particles and Electrolyte in Hydrogen Proton Exchange Membrane Fuel Cells

(2008) J. Liu et al.   Fuel Cells

Nanophase segregation and water dynamics in hydrated Nafion: Molecular modeling and experimental validation

(2008) Kourosh Malek et al.   JOURNAL OF CHEMICAL PHYSICS

Specifics of solvation of sulfonated polyelectrolytes in water, dimethylmethylphosphonate, and their mixture: A molecular simulation study

(2008) Aleksey Vishnyakov et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemistry in parallel with PQS

(2008) Jon Baker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion

(2008) Gert Dorenbos et al.   JOURNAL OF MEMBRANE SCIENCE

Simulation Study of the Correlation between Structure and Conductivity in Stretched Nafion

(2008) Elshad Allahyarov et al.   JOURNAL OF PHYSICAL CHEMISTRY B