Adrian Menzel
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View article: Procedural Construction of Atomistic Polyurethane Block Copolymer Models for High Throughput Simulations
Procedural Construction of Atomistic Polyurethane Block Copolymer Models for High Throughput Simulations Open
In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here receives as parameters the number of repeat units per hard bloc…
View article: Bayesian coarsening: rapid tuning of polymer model parameters
Bayesian coarsening: rapid tuning of polymer model parameters Open
A protocol based on Bayesian optimization is demonstrated for determining model parameters in a coarse-grained polymer simulation. This process takes as input the microscopic distribution functions and temperature-dependent density for a t…
View article: A machine learning accelerated inverse design of underwater acoustic polyurethane coatings
A machine learning accelerated inverse design of underwater acoustic polyurethane coatings Open
Here we propose a detailed protocol to enable an accelerated inverse design of acoustic coatings for underwater sound attenuation application by coupling Machine Learning and an optimization algorithm with Finite Element Models (FEM). The …
View article: A novel machine learning enabled hybrid optimization framework for efficient and transferable coarse-graining of a model polymer
A novel machine learning enabled hybrid optimization framework for efficient and transferable coarse-graining of a model polymer Open
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 combines the two fundamentally different classical optimiz…
View article: Deviations From Classical Hydrodynamic Theory in Highly Confined Planar Poiseuille Flow of a Polymer Solution
Deviations From Classical Hydrodynamic Theory in Highly Confined Planar Poiseuille Flow of a Polymer Solution Open
The behaviour of polymer solutions in highly confined geometries remains a subject of interest in rheology and fluid dynamics.In this paper, we investigate how well the classical hydrodynamic description based on the Navier-Stokes equation…