Related papers: Polymer Brushes and Grafted Polymers: AI/ML-Driven…
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Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
The application of a polymer brush in sensing, actuation, self-folding, among others acutely depends on the tuneable bending of a brush-grafted substrate caused by the stress in the brush. However, the stress in a stimuli-responsive brush…
Automated industries lead to high quality production, lower manufacturing cost and better utilization of human resources. Robotic manipulator arms have major role in the automation process. However, for complex manipulation tasks, hard…
A comparative dynamic Monte Carlo simulation study of polydisperse living polymer brushes, created by surface initiated living polymerization, and conventional polymer monodisperse brush, comprising linear polymer chains, grafted to a…
Inwardly curved polymer brushes are present in cylindrical and spherical micelles or in membranes tubes and vesicles decorated with anchored polymers, and influence their stability. We consider such polymer brushes in good solvent and show…
Artificial intelligence (AI), machine learning, and deep learning have become transformative forces in big data analytics and management, enabling groundbreaking advancements across diverse industries. This article delves into the…
The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision…
Large scale Monte Carlo simulations of dense layers of grafted polymer chains in good solvent conditions are used to explore the relaxation of a polymer brush. Monomer displacements are analyzed for the directions parallel and perpendicular…
Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sampling methods have been developed to improve exploration of…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
Manifold learning (ML) aims to seek low-dimensional embedding from high-dimensional data. The problem is challenging on real-world datasets, especially with under-sampling data, and we find that previous methods perform poorly in this case.…
A comparative simulation study of polymer brushes formed by grafting at a planar surface either flexible linear polymers (chain length $N_L$) or (non-catenated) ring polymers (chain length $N_R=2 N_L$) is presented. Two distinct off-lattice…
Automated Machine Learning (AutoML) is a promising direction for democratizing AI by automatically deploying Machine Learning systems with minimal human expertise. The core technical challenge behind AutoML is optimizing the pipelines of…
The interaction between polymer brush and colloidal particles has been intensively studied in the last two decades. Here we consider a flat chain-grafted substrate immersed in a bath of active particles. Simulations show that an increase in…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
The role of artificial intelligence (AI) in material science and engineering (MSE) is becoming increasingly important as AI technology advances. The development of high-performance computing has made it possible to test deep learning (DL)…
The "Workshop on Machine learning in heterogeneous porous materials" brought together international scientific communities of applied mathematics, porous media, and material sciences with experts in the areas of heterogeneous materials,…
Non equilibrium coarse grained, dissipative particle dynamics simulations of complex fluids, made up of polymer brushes tethered to planar surfaces immersed in a solvent yield non monotonic behavior of the friction coefficient as a function…
Polymer bottlebrushes provide intriguing features being relevant both in nature and in synthetic systems. While their presence in the articular cartilage optimizes synovial joint lubrication, bottlebrushes offer pathways for fascinating…