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ISSN Online: 2379-1748

7th Thermal and Fluids Engineering Conference (TFEC)
SJR: 0.152 SNIP: 0.14 CiteScore™:: 0.5

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Clarivate CPCI (Proceedings) Scopus
May, 15-18, 2022 , Las Vegas, NV, USA

Simulation of Photo-Polymerization in Additive Manufacturing

Get access (open in a dialog) pages 609-614
DOI: 10.1615/TFEC2022.mpm.040921


A recent approach to simulation of two-photon polymerization (TPP) of acrylates in additive manufacturing (AM) applications has involved a novel LAMMPS command called fix bond/react. In the current effort we describe an alternative approach for simulating photo-polymerization which does not require intimate knowledge of molecular chemistry, but rather is based on a priori knowledge of molecular structure. The algorithm involves searching the space filled with a mixture of acrylate monomers and polymers, some of which have been photo-activated, to identify pairs that are susceptible to a polymerizing reaction. Susceptibility is based exclusively on pre-reaction intramolecular spatial relationships between corresponding atoms in the two candidate molecules. In general, the likelihood of a polymerizing reaction increases with the degree to which the pre-reaction intramolecular atomic configuration resembles the known post-reaction intermolecular atomic configuration. Reported is an algorithm that produces a quantitative measure of reaction susceptibility for a given candidate reactant pair, and then−based on a user-supplied criterion−forms the new molecule. As a demonstration, the algorithm is used here to simulate photo-polymerization of pentaerythritol triacrylate (PETA), an acrylate commonly used in two-photon lithography.