2 papers
cond-mat.mtrl-sci2021
Understanding defect structures in metal additive manufacturing via molecular dynamics
Gurmeet Singh, Anthony M. Waas, Veera Sundararaghavan
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a tar…
cond-mat.soft2019
Molecular dynamics simulation for cross-linking processes and material properties of epoxy resins with the first principle calculation combined with global reaction route mapping algorithms
Yutaka Oya, Masahiro Nakazawa, Keiichi Shirasu +13
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristi…