1 citations · 2 across the 12 of their papers we have counts for
12 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…
Molecular Dynamics Simulations of Membrane Selectivity of Star Peptides Across Different Bacterial and Mammalian Bilipids
Amal Jayawardena, Andrew Hung, Greg Qiao +2
Structurally nanoengineered antimicrobial peptide polymers (SNAPPs) are emerging as promising selective agents against bacterial membranes. In this study, we used all atom molecula…
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…
Lipidation-induced bacterial cell membrane translocation of star-peptides
Amal Jayawardena, Andrew Hung, Greg Qiao +1
The rapid emergence of multidrug-resistant (MDR) bacteria demands development of novel and effective antimicrobial agents. Structurally Nanoengineered Antimicrobial Peptide Polymer…
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…
Bacterial cell death: Atomistic simulations reveal pore formation as a mode of action of structurally nano engineered star peptide polymers
Amal Jayawardena, Andrew Hung, Greg Qiao +1
Multidrug resistance (MDR) to conventional antibiotics is one of the most urgent global health threats, necessitating the development of effective and biocompatible antimicrobial a…
A novel machine learning enabled hybrid optimization framework for efficient and transferable coarse-graining of a model polymer
Zakiya Shireen, Hansani Weeratunge, Adrian Menzel +4
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework…
A machine learning accelerated inverse design of underwater acoustic polyurethane coatings with cylindrical voids
Hansani Weeratunge, Zakiya Shireen, Sagar Iyer +5
Here, we report the development of a detailed "Materials Informatics" framework for the design of acoustic coatings for underwater sound attenuation through integrating Machine Lea…
Molecular dynamics study of the linear viscoelastic shear and bulk relaxation moduli of poly(tetramethylene oxide) (PTMO)
Zakiya Shireen, Elnaz Hajizadeh, Peter Daivis +1
Here we report the linear viscoelastic properties of amorphous poly(tetramethylene oxide) (PTMO), which is one of the key components in synthesizing segmented polyurethane (PU) ela…