Physics-constrained multi-objective bayesian optimization to accelerate 3d printing of thermoplastics

K Sattari, Y Wu, Z Chen, A Mahjoubnia, C Su… - Additive Manufacturing, 2024 - Elsevier
The printing outcome of vat photopolymerization (VPP) of thermoplastics largely depends on
physicochemical properties of monomers and their compositions in resins, which also …

A Computationally Informed Unified View on the Effect of Polarity and Sterics on the Glass Transition in Vinyl-based Polymer Melts

T Jin, CW Coley, A Alexander-Katz - ACS Macro Letters, 2023 - ACS Publications
We unveil a unified view on the effect of side chains on the glass transition temperatures (T
g) in polymer melts by using molecular dynamics simulations, density functional theory …

Inferring phase transitions and critical exponents from limited observations with Thermodynamic Maps

L Herron, K Mondal, JS Schneekloth… - arXiv preprint arXiv …, 2023 - arxiv.org
Phase transitions are ubiquitous across life, yet hard to quantify and describe accurately. In
this work, we develop an approach for characterizing generic attributes of phase transitions …