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Computational Method for Simulating Thermoset Polymer Curing and Prediction of Thermophysical Properties

Jeffrey Sanders, Carla E. Estridge, Matthew B Jackson, Thomas JL Mustard, Samuel J. Tucker, David J. Giesen, Stephen Christensen, Andrea Browning, Mathew D. Halls

760

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1

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Agriculture and Food Chemistry

Working Paper

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Jeffrey Sanders, Mayank Misra, Thomas JL Mustard, David J. Giesen, Teng Zhang, John Shelley, Mathew D. Halls

496

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Biological and Medicinal Chemistry

Working Paper

Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1

Jeffrey Sanders, Benjamin J Coscia, Alexandr Fonari, Mayank Misra, Paulo G Mileo, David J Giesen, Andrea R Browning, Mathew D Halls

198

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Materials Science

Working Paper

Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-designed Formulations

Benjamin J. Coscia, John C. Shelley, Andrea R. Browning, Jeffrey M. Sanders, Robin Chaudret, Roger Rozot, Fabien Léonforte, Mathew D. Halls, Gustavo S. Luengo

292

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Materials Science

Working Paper

High-dimensional neural network potential for liquid electrolyte simulations

Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel

847

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Polymer Science

Working Paper

Molecular-scale exploration of mechanical properties and interactions of poly(lactic acid) with cellulose and chitin

Paulo Mileo, Caroline Krauter, Jeffrey Sanders, Andrea Browning, Mathew Halls

182

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Materials Science

Working Paper

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

Shaswat Mohanty, James Stevenson, Andrea Browning, Leif Jacobson, Karl Leswing, Mathew Halls, Mohammad Atif Faiz Afzal

547

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Theoretical and Computational Chemistry

Working Paper

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

Mohammad Atif Faiz Afzal, Andrea Browning, Alexander Goldberg, Mathew D. Halls, Jacob L. Gavartin, Tsuguo Morisato, Thomas F. Hughes, David J. Giesen, Joseph E. Goose

1,137

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8 results in Mathew Halls in Authors: Mathew Halls

Computational Method for Simulating Thermoset Polymer Curing and Prediction of Thermophysical Properties

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1

Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-designed Formulations

High-dimensional neural network potential for liquid electrolyte simulations

Molecular-scale exploration of mechanical properties and interactions of poly(lactic acid) with cellulose and chitin

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

8 results in Authors: Mathew Halls