David Brown

7PUBLICATIONS
6CO-AUTHORS
Theory and design of materialsComputational chemistryOptical properties of materialsTheoretical quantum chemistryPolymerisation mechanisms
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Publications (7)

|Mar 25, 2025
<i>In Silico</i> Formation of Polyphosphazene Networks Based on Phloroglucinol (Phg) and Hexachlorocyclotriphosphazene (HCCP): Structural and Mechanical Properties as a Function of the Phg:HCCP Ratio.

Sylvie Neyertz, Méryll Barraco, Nieck E Benes

|Aug 13, 2024
Development of All-Atom Empirical Potentials for Phloroglucinol (Phg) and Hexachlorocyclotriphosphazene (HCCP) Based on their Crystal Phase Structures.

David Brown, Méryll Barraco, Nieck E Benes

|Sep 28, 2023
A Molecular Dynamics Study of Single-Gas and Mixed-Gas N<sub>2</sub> and CH<sub>4</sub> Transport in Triptycene-Based Polyimide Membranes.

Ioannis Tanis, David Brown, Sylvie Neyertz

|Jul 20, 2023
Comparison of Eight Classical Lennard-Jones-Based H<sub>2</sub> Molecular Models in the Gas Phase at Temperatures and Pressures Relevant to Hydrogen On-Board Storage Tanks.

Méryll Barraco, Sylvie Neyertz, Nieck E Benes

|Jul 27, 2022
Single-gas and mixed-gas permeation of N<sub>2</sub>/CH<sub>4</sub> in thermally-rearranged TR-PBO membranes and their 6FDA-bisAPAF polyimide precursor studied by molecular dynamics simulations.

Ioannis Tanis, David Brown, Sylvie Neyertz

|May 28, 2022
Molecular Characterization of Membrane Gas Separation under Very High Temperatures and Pressure: Single- and Mixed-Gas CO<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/N<sub>2</sub> Permselectivities in Hybrid Networks.

Sylvie Neyertz, David Brown, Saman Salimi

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Frequent Collaborators

7 joint publications

Sylvie Neyertz

5 joint publications

Nieck E Benes

3 joint publications

Méryll Barraco

2 joint publications

Saman Salimi