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"Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS."
​

-Michael L. Zerkle, Ph.D.

Senior Advisor, Reactor Physics Methods Development, Naval Nuclear Laboratory

Publications

Fundamentals of Crystalline Evolution and Properties of Carbon Nanotube-Reinforced Polyether Ether Ketone Nanocomposites in Fused Filament Fabrication

2023

Mia Carrola, Hamed Fallahi, Hilmar Koerner, Lisa M. Pérez, and Amir Asadi

10.1021/acsami.3c01307

Energetic and Structural Characterizations of the PET–Water Interface as a Key Step in Understanding Its Depolymerization

2023

P. Fayon et al (Michelin, Institut de Chimie de Clermont-Ferrand)

10.1021/acs.jpcb.3c00600

2022

A.A. Orlov, A. Valtz, C. Coquelet, X. Rozanska, E. Wimmer, G. Marcou, D. Horvath, B. Poulain, A. Varnek, F. de Meyer

doi.org/10.1038/s42004-022-00654-y
Computational Screening Methodology Identifies Effective Solvents for CO2 Capture

2022

Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S.Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J.in 't Veld, Axel Kohlmeyer, Stan G.Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, JulienTranchida, ChristianTrott, Steven J. Plimpton

doi.org/10.1016/j.cpc.2021.108171
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

2022

Marianna Yiannourakou, Xavier Rozanska, Benoit Minisini, Frédérick de Meyer

doi.org/10.1016/j.fluid.2022.113478
Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit

MedeA software citations

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