Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations

Integrated Ion-Exchange Membrane Resin Wafer Assemblies for Aromatic Organic Acid Separations Using Electrodeionization

(2023) Matthew L. Jordan et al.   ACS Sustainable Chemistry & Engineering

Accounting for Ion Pairing Effects on Sulfate Salt Sorption in Cation Exchange Membranes

(2023) Rahul Sujanani et al.   Journal of Physical Chemistry B

Machine learning in gas separation membrane developing: Ready for prime time

(2023) Jing Wang et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Manning condensation in ion exchange membranes: A review on ion partitioning and diffusion models

(2022) David Kitto et al.   JOURNAL OF POLYMER SCIENCE

PemNet: A Transfer Learning-Based Modeling Approach of High-Temperature Polymer Electrolyte Membrane Electrochemical Systems

(2022) Luis A. Briceno-Mena et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis

(2022) Matthew L. Jordan et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Predicting Phase Behavior of Linear Polymers in Solution Using Machine Learning

(2022) Jeffrey G. Ethier et al.   MACROMOLECULES

Thermal stability and thermal conductivity of solid electrolytes

(2022) Cheng-Wei Wu et al.   APL Materials

Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations

(2022) Erin Tsai et al.   MACROMOLECULES

Machine learning enables interpretable discovery of innovative polymers for gas separation membranes

(2022) Jason Yang et al.   Science Advances

Selective and Chemical-Free Removal of Toxic Heavy Metal Cations from Water Using Shock Ion Extraction

(2022) Mohammad A. Alkhadra et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Imputation of missing gas permeability data for polymer membranes using machine learning

(2021) Qi Yuan et al.   JOURNAL OF MEMBRANE SCIENCE

Uncovering Local Correlations in Polymer Electrolytes by X-ray Scattering and Molecular Dynamics Simulations

(2021) Whitney S. Loo et al.   MACROMOLECULES

Electrochemical remediation of perfluoroalkyl substances from water

(2021) Anaira Román Santiago et al.   ELECTROCHIMICA ACTA

Benchmarking Machine Learning Models for Polymer Informatics: An Example of Glass Transition Temperature

(2021) Lei Tao et al.   Journal of Chemical Information and Modeling

Aqueous ion partitioning in Nafion: Applicability of Manning's counter-ion condensation theory

(2021) Rahul Sujanani et al.   JOURNAL OF MEMBRANE SCIENCE

Influence of fixed charge concentration and water uptake on ion sorption in AMPS/PEGDA membranes

(2021) Ni Yan et al.   JOURNAL OF MEMBRANE SCIENCE

Thermal Conductivity of Polyelectrolytes with Different Counterions

(2020) Xingfei Wei et al.   Journal of Physical Chemistry C

Designing exceptional gas-separation polymer membranes using machine learning

(2020) J. Wesley Barnett et al.   Science Advances

Molecular Tuning of Redox‐Copolymers for Selective Electrochemical Remediation

(2020) Kwiyong Kim et al.   ADVANCED FUNCTIONAL MATERIALS

Co-ion specific effect on sodium halides sorption and transport in a cross-linked poly(p-styrene sulfonate-co-divinylbenzene) for membrane applications

(2020) Michele Galizia et al.   JOURNAL OF MEMBRANE SCIENCE

Machine learning glass transition temperature of styrenic random copolymers

(2020) Yun Zhang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Effect of Water Content on Sodium Chloride Sorption in Cross-Linked Cation Exchange Membranes

(2019) Eui-Soung Jang et al.   MACROMOLECULES

Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries

(2019) Kara D. Fong et al.   ACS Central Science

Ion mobility and partition determine the counter-ion selectivity of ion exchange membranes

(2019) Tao Luo et al.   JOURNAL OF MEMBRANE SCIENCE

Anion conducting multiblock copolymers with different tethered cations

(2018) Lisha Liu et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

An Improved Non-dominated Sorting Genetic Algorithm-II (INSGA-II) applied to the design of DNA codewords

(2018) Yanfeng Wang et al.   MATHEMATICS AND COMPUTERS IN SIMULATION

Low-Resistant Ion-Exchange Membranes for Energy Efficient Membrane Capacitive Deionization

(2018) Varada Menon Palakkal et al.   ACS Sustainable Chemistry & Engineering

Monovalent and divalent ion sorption in a cation exchange membrane based on cross-linked poly ( p -styrene sulfonate- co -divinylbenzene)

(2017) Michele Galizia et al.   JOURNAL OF MEMBRANE SCIENCE

Electrochemical technologies for wastewater treatment and resource reclamation

(2016) Yujie Feng et al.   Environmental Science-Water Research & Technology

Ion Activity Coefficients in Ion Exchange Polymers: Applicability of Manning’s Counterion Condensation Theory

(2015) Jovan Kamcev et al.   MACROMOLECULES

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Ion Transport by Nanochannels in Ion-Containing Aromatic Copolymers

(2014) Nanwen Li et al.   MACROMOLECULES

Ion-Exchange Membranes in the Chemical Process Industry

(2013) Heiner Strathmann et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling