Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake

Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse-grained water models

(2016) Jibao Lu 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

High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials

(2016) Jibao Lu et al.   Journal of Chemical Theory and Computation

Bicarbonate and chloride anion transport in anion exchange membranes

(2016) Alina Amel et al.   JOURNAL OF MEMBRANE SCIENCE

Hydroxide Solvation and Transport in Anion Exchange Membranes

(2016) Chen Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Free energy contributions and structural characterization of stacking disordered ices

(2016) Arpa Hudait et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermodynamic Properties of Water Desorption of Papaya

(2015) Louise Emy Kurozawa et al.   JOURNAL OF FOOD PROCESSING AND PRESERVATION

Effect of Organic Solvents on Li+ Ion Solvation and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study

(2015) Zhe Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane

(2015) Weiwei Zhang et al.   Journal of Physical Chemistry C

Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces

(2015) Matías H. Factorovich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Morphology of Liquid–Liquid Phase Separated Aerosols

(2015) Yuqing Qiu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization and Chemical Stability of Anion Exchange Membranes Cross-Linked with Polar Electron-Donating Linkers

(2015) A. Amel et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Anion-exchange membranes in electrochemical energy systems

(2014) John R. Varcoe et al.   Energy & Environmental Science

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems

(2014) Matías H. Factorovich et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

(2014) Jibao Lu et al.   Journal of Chemical Theory and Computation

Does Hydrophilicity of Carbon Particles Improve Their Ice Nucleation Ability?

(2014) Laura Lupi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Short Is Too Short for the Interactions of a Water Potential? Exploring the Parameter Space of a Coarse-Grained Water Model Using Uncertainty Quantification

(2014) Liam C. Jacobson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into the Transport of Aqueous Quaternary Ammonium Cations: A Combined Experimental and Computational Study

(2014) Himanshu N. Sarode et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sorption Isotherms of Water in Nanopores: Relationship Between Hydropohobicity, Adsorption Pressure, and Hysteresis

(2014) Matías H. Factorovich et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulation Study of a Polysulfone-Based Anion Exchange Membrane in Comparison with the Proton Exchange Membrane

(2014) Kyung Won Han et al.   Journal of Physical Chemistry C

Heterogeneous Nucleation of Ice on Carbon Surfaces

(2014) Laura Lupi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Constructing ionic highway in alkaline polymer electrolytes

(2013) Jing Pan et al.   Energy & Environmental Science

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water

(2013) Valeria Molinero   JOURNAL OF CHEMICAL PHYSICS

Nature of the anomalies in the supercooled liquid state of the mW model of water

(2013) Vincent Holten et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of Water Sorption in a Perfluorosulfonic Acid Membrane

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

Effects of Sequence and Solvation on the Temperature-Pressure Conformational Landscape of Proteinlike Heteropolymers

(2013) Silvina Matysiak et al.   PHYSICAL REVIEW LETTERS

Water-Driven Cavity–Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations

(2012) Riccardo Baron et al.   Journal of Chemical Theory and Computation

Backbone stability of quaternized polyaromatics for alkaline membrane fuel cells

(2012) Cy Fujimoto et al.   JOURNAL OF MEMBRANE SCIENCE

Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices

(2012) Boris V. Merinov et al.   JOURNAL OF MEMBRANE SCIENCE

Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores

(2012) Emily B. Moore et al.   Journal of Physical Chemistry C

Self-crosslinking for dimensionally stable and solvent-resistant quaternary phosphonium based hydroxide exchange membranes

(2011) Shuang Gu et al.   CHEMICAL COMMUNICATIONS

Diffusion and Interfacial Transport of Water in Nafion

(2011) Qiao Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores

(2011) Ezequiel de la Llave et al.   Journal of Physical Chemistry C

Structural transformation in supercooled water controls the crystallization rate of ice

(2011) Emily B. Moore et al.   NATURE

Is it cubic? Ice crystallization from deeply supercooled water

(2011) Emily B. Moore et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of water states on water uptake and proton transport in Nafion using molecular simulations and bimodal network

(2011) Gi Suk Hwang et al.   POLYMER

Self-crosslinked alkaline polymer electrolyte exceptionally stable at 90 °C

(2010) Jing Pan et al.   CHEMICAL COMMUNICATIONS

Ice crystallization in water’s “no-man’s land”

(2010) Emily B. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water

(2010) Ly Le et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane

(2010) Ram Devanathan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liquid−Vapor Oscillations of Water Nanoconfined between Hydrophobic Disks: Thermodynamics and Kinetics

(2010) Limei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Methane−Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates

(2010) Liam C. Jacobson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Amorphous Precursors in the Nucleation of Clathrate Hydrates

(2010) Liam C. Jacobson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods

(2010) Xiaofeng Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-Performance Alkaline Polymer Electrolyte for Fuel Cell Applications

(2009) Jing Pan et al.   ADVANCED FUNCTIONAL MATERIALS

Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials

(2009) Robert C. DeMille et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B