S. Paddison

发表

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

Mark E. Tuckerman, Stephen J. Paddison, Bradley F. Habenicht, 2010 .

Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology.

S. Paddison, E. Spohr, K. Kreuer, 2004, Chemical reviews.

The mechanism of proton conduction in phosphoric acid.

Mark E Tuckerman, Gabriel Bester, M. Tuckerman, 2012, Nature chemistry.

A statistical mechanical model of proton and water transport in a proton exchange membrane

Stephen J. Paddison, Reginald Paul, Thomas A. Zawodzinski, 2000 .

The modeling of molecular structure and ion transport in sulfonic acid based ionomer membranes

S. Paddison, 2001 .

Kinetics of photochlorination of halogen (F, Cl, Br) substituted methanes

S. Paddison, E. Tschuikow-Roux, J. Niedzielski, 1988 .

Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics.

Mark E Tuckerman, M. Tuckerman, S. Paddison, 2009, The journal of physical chemistry. B.

Ab initio simulations of the effects of nanoscale confinement on proton transfer in hydrophobic environments.

Bradley F. Habenicht, S. Paddison, 2011, The journal of physical chemistry. B.

An ab initio study of the primary hydration and proton transfer of CF3SO3H and CF3O (CF2)2SO3H: Effects of the hybrid functional and inclusion of diffuse functions

S. Paddison, Chen Wang, Milan Kumar, 2011 .

Proton transport in water confined in carbon nanotubes: a reactive molecular dynamics study

S. Paddison, D. Keffer, M. Selvan, 2010 .

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

Bradley F. Habenicht, M. Tuckerman, S. Paddison, 2010, Physical chemistry chemical physics : PCCP.

Variation of the Dissociation Constant of Triflic Acid with Hydration

S. Paddison, A. Pratt, Jr.§ Thomas A. Zawodzinski, 2001 .

Structure and dielectric saturation of water in hydrated polymer electrolyte membranes: Inclusion of the internal field energy

S. Paddison, R. Paul, 2004 .

Molecular modeling of proton transport in the short-side-chain perfluorosulfonic acid ionomer.

I. Hristov, S. Paddison, R. Paul, 2008, The journal of physical chemistry. B.

Characterization of Polymer Conformations using EELS

G. Duscher, S. Paddison, Chen Wang, 2013 .

Coarse-Grained Modeling of Ion-Containing Polymers.

S. Paddison, Xubo Luo, Zhenghao Zhu, 2022, Chemical reviews.

Ion Transport in Glassy Polymerized Ionic Liquids: Unraveling the Impact of the Molecular Structure

S. Paddison, M. Dadmun, E. Mapesa, 2018, Macromolecules.

Scaling Behavior of Nafion with Different Model Parameterizations in Dissipative Particle Dynamics Simulations

Deborah J. Jones, J. Roziere, S. Paddison, 2018 .

Characterization of chain conformations in perfluorosulfonic acid membranes using electron energy loss spectroscopy

G. Duscher, S. Paddison, Chen Wang, 2015 .

Electron energy loss spectroscopy of polytetrafluoroethylene: experiment and first principles calculations.

G. Duscher, S. Paddison, Chen Wang, 2014, Microscopy.

Methanol at the water-platinum interface studied by ab initio molecular dynamics [rapid communication]

S. Paddison, T. Mattsson, 2003 .

Synthesis of Aromatic Anion Exchange Membranes by Friedel–Crafts Bromoalkylation and Cross-Linking of Polystyrene Block Copolymers

M. Tuckerman, Sungmin Park, S. Paddison, 2019, Macromolecules.

Thermodynamic Properties of Bromomethanes and Bromomethyl Radicals: An ab Initio Study

S. Paddison, E. Tschuikow-Roux, 1998 .

Molecular Dynamics Simulations of Polymerized Ionic Liquids: Mechanism of Ion Transport with Different Anions

S. Paddison, Xubo Luo, Hongjun Liu, 2020, ACS Applied Polymer Materials.

Alkyl Chain Length Dependence of Backbone-to-Backbone Distance in Polymerized Ionic Liquids: An Atomistic Simulation Perspective on Scattering

S. Paddison, Hongjun Liu, 2017 .

Evaluation of the microstructure of dry and hydrated perfluorosulfonic acid ionomers: microscopy and simulations

G. Duscher, S. Paddison, Chen Wang, 2013 .

Characterization of Sulfonated Polysulfone Polymers by EELS

G. Duscher, S. Paddison, Chen Wang, 2015, Microscopy and Microanalysis.

PEM Fuel Cells, Materials and Design Development Challenges

H. Gasteiger, S. Paddison, 2013 .

Perspective: Morphology and ion transport in ion-containing polymers from multiscale modeling and simulations

S. Paddison, Zhenghao Zhu, 2022, Frontiers in Chemistry.

Direct calculation of the X-ray structure factor of ionic liquids.

S. Paddison, Hongjun Liu, 2016, Physical chemistry chemical physics : PCCP.

Direct Comparison of Atomistic Molecular Dynamics Simulations and X-ray Scattering of Polymerized Ionic Liquids.

S. Paddison, Hongjun Liu, 2016, ACS macro letters.

Theoretically computed proton diffusion coefficients in hydrated PEEKK membranes

S. Paddison, K. Kreuer, R. Paul, 2002 .

Anomalous ground state of the electrons in nanoconfined water.

S. Paddison, M. Itou, Y. Sakurai, 2013, Physical review letters.

On the Relationship between Polymer Electrolyte Structure and Hydrated Morphology of Perfluorosulfonic Acid Membranes

Nethika S. Suraweera, S. Paddison, D. Keffer, 2010 .

Selected Proceedings from the 231st ECS Meeting, New Orleans, LA – Spring 2017

H. Grebel, Hubert A. Gasteiger, Arnold, 2017 .

Bond dissociation energies and radical heats of formation in CH3Cl, CH2Cl2, CH3Br, CH2Br2, CH2FCl, and CHFCl2

Stephen J. Paddison, S. Paddison, E. Tschuikow-Roux, 1987 .

About the choice of the protogenic group in polymer electrolyte membranes: Ab initio modelling of sulfonic acid, phosphonic acid, and imidazole functionalized alkanes.

S. Paddison, J. Maier, K. Kreuer, 2006, Physical chemistry chemical physics : PCCP.

Modelling of morphology and proton transport in PFSA membranes.

S. Paddison, J. Elliott, 2007, Physical chemistry chemical physics : PCCP.

Reaction of atomic bromine with ethyl bromide. The heat of formation of the 1-bromoethyl radical and the .alpha.-carbon-hydrogen bond dissociation energy

S. Paddison, E. Tschuikow-Roux, D. Salomon, 1987 .

Ab Initio Modeling of Transport and Structure of Solid State Proton Conductors

S. Paddison, Jeffrey K. Clark, 2012 .

Mesoscale modeling of hydrated morphologies of 3M perfluorosulfonic acid-based fuel cell electrolytes.

S. Paddison, J. Elliott, S. Hamrock, 2010, Langmuir : the ACS journal of surfaces and colloids.

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

S. Paddison, J. Elliott, Dongsheng Wu, 2008 .

The effects of backbone conformation on hydration and proton transfer in the 'short-side-chain' perfluorosulfonic acid membrane

S. Paddison, J. Elliott, 2006 .

On the consequences of side chain flexibility and backbone conformation on hydration and proton dissociation in perfluorosulfonic acid membranes.

S. Paddison, J. Elliott, 2006, Physical chemistry chemical physics : PCCP.

Proton Conduction Mechanisms at Low Degrees of Hydration in Sulfonic Acid–Based Polymer Electrolyte Membranes

Stephen J. Paddison, S. Paddison, 2003 .

Ab-initio molecular dynamics of CH30H at the H2O/Pt interface.

S. Paddison, T. Mattsson, 2003 .

Three-dimensional Catenated 1-ethyl-3-methylimidazolium Halotitanate Ionic Liquid Electrolytes for Electrochemical Applications

S. Paddison, K. Vezzù, V. Noto, 2017 .

Toward a Magnesium‐Iodine Battery

S. Paddison, Gioele Pagot, Federico Bertasi, 2016 .

A Key concept in Magnesium Secondary Battery Electrolytes.

S. Greenbaum, S. Paddison, K. Vezzù, 2015, ChemSusChem.

Molecular modeling of the pendant chain in Nafion{reg_sign}

S. Paddison, T. Zawodzinski, 1998 .

The nature of proton transport in fully hydrated Nafion

S. Paddison, R. Paul, 2002 .

The effects of the ligand, central metal, and solvent on the O2 binding of non-precious metal catalyst model systems: An ab initio study

S. Paddison, T. Zawodzinski, Hongjuan Zhu, 2013 .

Comparison of the hydration and diffusion of protons in perfluorosulfonic acid membranes with molecular dynamics simulations. scui@utk.edu.

B. Edwards, S. Paddison, D. Keffer, 2008, The journal of physical chemistry. B.

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

S. Paddison, J. Elliott, Dongsheng Wu, 2009 .

Hysteresis loops in the low frequency region of the Clausius-Mossotti polarization factor: the result of non-linear boundary conditions at the particle interface

K. Kaler, S. Paddison, R. Paul, 1995 .

Polymerized Ionic Liquids: Correlation of Ionic Conductivity with Nanoscale Morphology and Counterion Volume.

O. Urakawa, J. Runt, Tadashi Inoue, 2017, ACS macro letters.

Ab initio modeling of proton transfer in phosphoric acid clusters.

S. Paddison, K. Kreuer, L. Vilčiauskas, 2009, The journal of physical chemistry. A.

Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers

M. Tuckerman, S. Paddison, Xubo Luo, 2017 .

Molecular modeling of the short-side-chain perfluorosulfonic acid membrane.

S. Paddison, J. Elliott, James A Elliott, 2005, The journal of physical chemistry. A.

Non-Monotonic Temperature Dependence of Hydroxide Ion Diffusion in Anion Exchange Membranes

Dario R. Dekel, M. Tuckerman, Leslie Vogt-Maranto, 2022, Chemistry of Materials.

Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics

Dario R. Dekel, M. Tuckerman, Leslie Vogt-Maranto, 2019, Chemistry of Materials.

Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

M. Tuckerman, S. Paddison, M. Hickner, 2019, The Journal of Physical Chemistry C.

The structure of water–methanol mixtures under an electric field: Ab initio molecular dynamics simulations

S. Paddison, V. Noto, Jun He, 2014 .

Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics.

Mark E Tuckerman, M. Tuckerman, S. Paddison, 2011, The journal of physical chemistry. A.

Mesoscale Simulations of Quaternary Ammonium-Tethered Triblock Copolymers: Effects of the Degree of Functionalization and Styrene Content

M. Tuckerman, S. Paddison, Xubo Luo, 2020 .

Primary hydration and proton transfer of electrolyte acids: An ab initio study

S. Paddison, F. Sepehr, 2017 .

Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes.

Bradley F. Habenicht, S. Paddison, Jeffrey K. Clark, 2014, Physical chemistry chemical physics : PCCP.

Hydration and proton transfer in highly sulfonated poly(phenylene sulfone) ionomers: an ab initio study.

S. Paddison, Chen Wang, 2013, The journal of physical chemistry. A.

A comparative ab initio study of the primary hydration and proton dissociation of various imide and sulfonic acid ionomers.

M. Eikerling, M. Dupuis, S. Paddison, 2012, The journal of physical chemistry. A.

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

S. Paddison, Jeffrey K Clark, Stephen J Paddison, 2014, Physical chemistry chemical physics : PCCP.

Proton dissociation and transfer in proton exchange membrane ionomers with multiple and distinct pendant acid groups: An ab initio study

S. Paddison, Jeffrey K. Clark, 2013 .

The effect of hydrogen bond reorganization and equivalent weight on proton transfer in 3M perfluorosulfonic acid ionomers.

S. Paddison, S. Hamrock, Jeffrey K. Clark, 2012, Physical chemistry chemical physics : PCCP.

Hydration and Proton Transfer in 3M™ PEM Ionomers: An Ab Initio Study

S. Paddison, Jeffrey K. Clark, 2012 .

Molecular and Mesoscale Modeling of Proton Exchange Membranes

Bradley F. Habenicht, S. Paddison, 2012 .

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

S. Paddison, J. Elliott, Dongsheng Wu, 2011 .

Device and materials modeling in PEM fuel cells

Stephen J. Paddison, K. Promislow, S. Paddison, 2009 .

Defect structure for proton transport in a triflic acid monohydrate solid

M. Eikerling, L. Pratt, S. Paddison, 2003 .

High frequency dielectric studies of hydrated Nafion

D. Reagor, S. Paddison, T. Zawodzinski, 1998 .

DPD simulations of anion exchange membranes functionalized with various cationic groups and associated anions

S. Paddison, Xubo Luo, Zhenghao Zhu, 2019, Solid State Ionics.

DPD simulations of anion exchange membrane: The effect of an alkyl spacer on the hydrated morphology

S. Paddison, Xubo Luo, 2019, Solid State Ionics.

Dissipative Particle Dynamics interaction parameters from ab initio calculations

S. Paddison, F. Sepehr, 2016 .

Mesoscale modeling of hydrated morphologies of sulfonated polysulfone ionomers.

S. Paddison, Chen Wang, 2014, Soft matter.

Side-chain degradation of perfluorosulfonic acid membranes: An ab initio study

S. Paddison, Milan Kumar, 2012 .

Effects of dielectric saturation and ionic screening on the proton self-diffusion coefficients in perfluorosulfonic acid membranes.

S. Paddison, R. Paul, 2005, The Journal of chemical physics.

Proton friction and diffusion coefficients in hydrated polymer electrolyte membranes: Computations with a non-equilibrium statistical mechanical model

S. Paddison, T. Zawodzinski, R. Paul, 2001 .

Molecular modeling of trifluoromethanesulfonic acid for solvation theory

L. Pratt, D. Reagor, S. Paddison, 1997, physics/9706028.

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

Stephen J. Paddison, Olivier Diat, S. Paddison, 2008 .

Search for a Grotthuss mechanism through the observation of proton transfer

E. Mamontov, A. Sokolov, S. Paddison, 2023, Communications chemistry.

Proton Transfer in Phosphoric Acid-based Protic Ionic Liquids: Effects of the Base.

A. Sokolov, S. Paddison, Xubo Luo, 2020, The journal of physical chemistry. A.

First principles modeling of sulfonic acid based ionomer membranes

S. Paddison, 2010 .

Effect of Sulfuric and Triflic Acids on the Hydration of Vanadium Cations: An ab Initio Study.

S. Paddison, F. Sepehr, 2015, The journal of physical chemistry. A.

Selective hydration of the 'short-side-chain' perfluorosulfonic acid membrane. An ONIOM study

S. Paddison, J. Elliott, 2007 .

Proton Conduction in PEMs: Complexity, Cooperativity and Connectivity

S. Paddison, 2009 .

A statistical mechanical model for the calculation of the permittivity of water in hydrated polymer electrolyte membrane pores

S. Paddison, R. Paul, 2001 .

Low-Frequency Micromotion of DEP-Levitated Plant Protoplasts: III. Rationalization of Higher Harmonics

K. Kaler, S. Paddison, R. Paul, 1996 .

The solvation structure and thermodynamics of aqueous vanadium cations

S. Paddison, F. Sepehr, 2013 .

The influence of the cationic form and degree of hydration on the structure of Nafion

S. Paddison, K. Vezzù, V. Noto, 2013 .

The phenomena of dielectric saturation in the water domains of polymer electrolyte membranes

S. Paddison, R. Paul, 2004 .

Development of Thermodynamic Methods for the study of Nanopores

S. Paddison, R. Paul, 2002 .

Proton transfer in functionalized phosphonic acid molecules.

S. Paddison, Chen Wang, 2010, Physical chemistry chemical physics : PCCP.

Side chain flexibility in perfluorosulfonic acid ionomers: an ab initio study.

S. Paddison, Jeffrey K. Clark, 2013, The journal of physical chemistry. A.

Quantitative Evidence of Mobile Ion Hopping in Polymerized Ionic Liquids.

A. Sokolov, S. Paddison, Xubo Luo, 2019, The journal of physical chemistry. B.

Morphology of Hydrated Nafion through a Quantitative Cluster Analysis: A Case Study Based on Dissipative Particle Dynamics Simulations

Deborah J. Jones, J. Roziere, S. Paddison, 2018 .

Structures, Vibrational Frequencies, Thermodynamic Properties, and Bond Dissociation Energies of the Bromomethanes and Bromomethyl Radicals: an Ab Initio Study

S. Paddison, E. Tschuikow-Roux, 1998 .

An ab initio study of the structures, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of the hydrochlorofluorocarbon CH3CF2Cl and the corresponding radical CH2CF2Cl

S. Paddison, Yonghua Chen, E. Tschukow-Roux, 1994 .

A Molecular Dynamics Study of the Effects of V2+ and V3+ on the Local Structure of Hydrated Nafion

S. Paddison, Shengting Cui, 2015 .

A macroscopic model of proton transport through the membrane-ionomer interface of a polymer electrolyte membrane fuel cell.

B. Edwards, S. Paddison, Milan Kumar, 2013, The Journal of chemical physics.

The effect of side chain connectivity and local hydration on proton transfer in 3M perfluorosulfonic acid membranes

S. Paddison, Jeffrey K. Clark, 2012 .

Molecular Modeling of the Dielectric Saturation in Proton Exchange Membranes

S. Paddison, R. Paul, 2001 .

Mesoscale modeling of hydrated morphologies of 3M perfluorosulfonic acid-based fuel cell electrolytes.

S. Paddison, J. Elliott, S. Hamrock, 2010, Langmuir : the ACS journal of surfaces and colloids.

Proton transfer in functionalized phosphonic acid molecules.

S. Paddison, Chen Wang, 2010, Physical chemistry chemical physics : PCCP.

Reorientational relaxation and hydrogen bonding in mixtures of water and methanol

S. Paddison, K. Vezzù, V. Noto, 2018 .

Effect of Ion Mass on Dynamic Correlations in Ionic Liquids.

S. Paddison, I. Popov, A. Khamzin, 2023, The journal of physical chemistry. B.

Liste des publications

S. Paddison, J. Rozière, Sara, 2010 .

Proton transport mechanisms in aqueous acids: Insights from ab initio molecular dynamics simulations.

S. Paddison, Zhenghao Zhu, Alexei P. Sokolov, 2024, The Journal of chemical physics.