6 papers
Concentration-dependent shear response of multi-chain amphiphilic block copolymer self-assemblies
Ehsan Kamali Ahangar, Dominic Robe, Elnaz Hajizadeh
Amphiphilic block copolymers self-assemble into diverse nanoscale morphologies with significant implications for drug delivery. This work presents systematic Brownian dynamics simu…
Structure and rheology of multi-chain amphiphilic block copolymers under shear in dilute solutions
Ehsan Kamali Ahangar, Dominic Robe, Elnaz Hajizadeh
This study presents a computational investigation of self-assembly and rheological behaviour of multichain amphiphilic block copolymers under varying chain length, architecture, co…
Machine Learning-integrated Multiscale Simulation Framework: Bridging Scales in Associative Polymer-Colloid Suspensions
Jalal Abdolahi, Dominic M. Robe, Ronald G. Larson +1
Predicting the rheological behavior of associative polymers bridging colloidal particles into transient networks is fundamentally challenging because the coupled spatiotemporal sca…
StrAPS: Structural Angular Power Spectrum for Discovering Novel Morphologies in Block Copolymers
Dominic M. Robe, Elnaz Hajizadeh
The morphologies of phase separating systems have formal distinctions such as symmetry groups, but the analysis protocol for labeling a particular phase field with a morphology req…
Interpretable SHAP-bounded Bayesian Optimization for Underwater Acoustic Metamaterial Coating Design
Hansani Weeratunge, Dominic Robe, Elnaz Hajizadeh
We developed an interpretability informed Bayesian optimization framework to optimize underwater acoustic coatings based on polyurethane elastomers with embedded metamaterial featu…
Procedural Construction of Atomistic Polyurethane Block Copolymer Models for High Throughput Simulations
Dominic Robe, Adrian Menzel, Andrew W Phillips +1
In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here rece…