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

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

Mesoscale Study of Proton Transport in Proton Exchange Membranes: Role of Morphology

(2015) Shule Liu et al.   Journal of Physical Chemistry C

Water diffusion within hydrated model grafted polymeric membranes with bimodal side chain length distributions

(2015) G. Dorenbos   Soft Matter

Screening properties of four mesoscale smoothed charge models, with application to dissipative particle dynamics

(2014) Patrick B. Warren et al.   JOURNAL OF CHEMICAL PHYSICS

A polarizable coarse-grained water model for dissipative particle dynamics

(2014) Emanuel K. Peter et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

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

Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes

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

Pore network design: DPD-Monte Carlo study of solvent diffusion dependence on side chain location

(2014) Gert Dorenbos   JOURNAL OF POWER SOURCES

Morphological Transformations in Polymer Brushes in Binary Mixtures: DPD Study

(2014) Jianli Cheng et al.   LANGMUIR

Dissipative Particle Dynamics Study of Electrostatic Self-Assembly in Aqueous Mixtures of Copolymers Containing One Neutral Water-Soluble Block and One Either Positively or Negatively Charged Polyelectrolyte Block

(2014) Karel Šindelka et al.   MACROMOLECULES

Dissipative Particle Dynamics Study of the pH-Dependent Behavior of Poly(2-vinylpyridine)-block-poly(ethylene oxide) Diblock Copolymer in Aqueous Buffers

(2014) Zbyšek Posel et al.   MACROMOLECULES

Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes

(2014) Filip Uhlík et al.   MACROMOLECULES

Pore morphologies and diffusion within hydrated polyelectrolyte membranes: Homogeneous vs heterogeneous and random side chain attachment

(2013) G. Dorenbos et al.   JOURNAL OF CHEMICAL PHYSICS

Screening properties of Gaussian electrolyte models, with application to dissipative particle dynamics

(2013) Patrick B. Warren et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of Critical Micelle Concentration by Dissipative Particle Dynamics Simulations: The Role of Chain Rigidity

(2013) Ming-Tsung Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes

(2013) Ying-Lung Steve Tse et al.   Journal of Physical Chemistry C

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 pore morphology and diffusion on hydrophilic site distribution within hydrated amphiphilic multi block co-polymer membranes

(2013) G. Dorenbos   POLYMER

Mesoscale modeling of hydrated morphologies of sulfonated polysulfone ionomers

(2013) Chen Wang et al.   Soft Matter

Proton Conduction in Exchange Membranes across Multiple Length Scales

(2012) Ryan Jorn et al.   ACCOUNTS OF CHEMICAL RESEARCH

Interactions of Sarin with Polyelectrolyte Membranes: A Molecular Dynamics Simulation Study

(2012) Ming-Tsung Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mesoscale Simulation of Proton Transport in Proton Exchange Membranes

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

Effects of Polymer Morphology on Proton Solvation and Transport in Proton-Exchange Membranes

(2012) Shulu Feng et al.   Journal of Physical Chemistry C

Acidities of strong neutral Brønsted acids in different media

(2012) Elin Raamat et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Fabrication Process Simulation of a PEM Fuel Cell Catalyst Layer and Its Microscopic Structure Characteristics

(2012) Yu Xiao et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Proton Solvation and Transport in Hydrated Nafion

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

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

Chain architecture dependence of pore morphologies and water diffusion in grafted and block polymer electrolyte fuel cell membranes

(2010) Gert Dorenbos et al.   Energy & Environmental Science

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

Prediction of anisotropic transport in Nafion containing catalyst layers

(2009) G. Dorenbos et al.   ELECTROCHEMISTRY COMMUNICATIONS

Coarse graining and scaling in dissipative particle dynamics

(2009) Rudolf M. Füchslin et al.   JOURNAL OF CHEMICAL PHYSICS

Formation of Ordered Mesoporous Materials under Slow Aggregation Conditions

(2009) James E. Magee et al.   Journal of Physical Chemistry C

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

(2009) Dongsheng Wu et al.   MACROMOLECULES

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

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

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

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

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

Molecular Dynamics Simulation of Nanoscale Distribution and Mobility of Water and Dimethylmethylphosphonate in Sulfonated Polystyrene

(2008) Aleksey Vishnyakov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Short-side-chain proton conducting perfluorosulfonic acid ionomers: Why they perform better in PEM fuel cells

(2007) K.D. Kreuer et al.   JOURNAL OF POWER SOURCES